Hello SIESTA users
I am doing some calculations on BN(Boron Nitride) nanotube(5,5) which is
semiconductor. I am using 20 atoms with in GGA.
During the CG relaxation I found that the Nanotube structure is converged to
Ring shaped structure.
Please see the attached outfile of my calculations and I will be very
thankful if some one gives me some instruction to handle this problem.
Thnx
Mic.
---------------------------------
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* Running in serial mode
>> Start of run: 22-NOV-2006 11:15:37
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# (9,0) nanotube
#
SystemLabel BNtube
NumberOfAtoms 20
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 5 B
2 7 N
%endblock ChemicalSpeciesLabel
PAO.BasisSize DZ
MeshCutoff 100. Ry
SolutionMethod diagon
MaxSCFIterations 100
DM.MixingWeight 0.10
DM.Tolerance 1.d-3
DM.NumberPulay 4
ElectronicTemperature 300 K
DM.UseSaveDM T
UseSaveData T
SpinPolarized F
xc.functional GGA
xc.authors PBE
#MD options
MD.TypeOfRun CG
MD.NumCGsteps 100
MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
MD.MaxForceTol 0.02 eV/Ang # Tolerance in the maximum
MD.UseSaveXV T
MD.VariableCell T
MD.TargetPressure 0.0 GPa
MD.UseSaveCG T
WriteCoorXmol True
WriteMullikenPop 1
#SaveDeltaRho .true.
#SaveRho .true.
#SaveElectrostaticPotential .true.
#SaveTotalPotential .true.
#%block LocalDensityOfStates
-2.4129 -2.2129 eV
#%endblock LocalDensityOfStates
%block BandLines
1 0.000000 0.000000 0.0000 \Gamma
20 0.000000 0.000000 1.0000 X
%endblock BandLines
%block ProjectedDensityOfStates
-25.00 25.00 0.20 500 eV
%endblock ProjectedDensityOfStates
%block kgrid_Monkhorst_Pack
1 0 0 0.5
0 1 0 0.5
0 0 8 0.5
%endblock kgrid_Monkhorst_Pack
LatticeConstant 18.52292 Ang
%block LatticeVectors
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 0.229984
%endblock LatticeVectors
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
3.4385027 0.0000000 0.0000000 1 B 1
2.7818071 2.0211012 1.2405000 1 B
1.0625558 3.2702104 0.0000000 1 B
-1.0625558 3.2702104 1.2405000 1 B
-2.7818071 2.0211012 0.0000000 1 B
-3.4385027 0.0000000 1.2405000 1 B
-2.7818071 -2.0211012 0.0000000 1 B
-1.0625558 -3.2702104 1.2405000 1 B
1.0625558 -3.2702104 0.0000000 1 B
2.7818071 -2.0211012 1.2405000 1 B
3.3639141 0.7123084 1.2405000 2 N
2.3027793 2.5535287 0.0000000 2 N
0.3620611 3.4193878 1.2405000 2 N
-1.7169522 2.9791570 0.0000000 2 N
-3.1401480 1.4009895 1.2405000 2 N
-3.3639141 -0.7123084 0.0000000 2 N
-2.3027793 -2.5535287 1.2405000 2 N
-0.3620611 -3.4193878 0.0000000 2 N
1.7169522 -2.9791570 1.2405000 2 N
3.1401480 -1.4009895 0.0000000 2 N
%endblock AtomicCoordinatesAndAtomicSpecies
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name:
reinit: -----------------------------------------------------------------------
reinit: System Label: BNtube
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: B Atomic number: 5
Species number: 2 Label: N Atomic number: 7
Ground state valence configuration: 2s02 2p01
Reading pseudopotential information in formatted form from B.psf
Ground state valence configuration: 2s02 2p03
Reading pseudopotential information in formatted form from N.psf
For B, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For N, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
B Z= 5 Mass= 10.810 Charge= 0.0000
Lmxo=1 Lmxkb=2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for B (Z = 5)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
read_vps: Pseudopotential generated from a relativistic atomic calculation
read_vps: There are spin-orbit pseudopotentials available
read_vps: Spin-orbit interaction is not included in this calculation
read_vps: Valence configuration (pseudopotential and basis set generation):
2s( 2.00) rc: 1.78
2p( 1.00) rc: 1.78
3d( 0.00) rc: 1.70
Total valence charge: 3.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
comcore: Pseudo-core radius Rcore= 2.122997
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 1.7599
V l=1 = -2*Zval/r beyond r= 1.7599
V l=2 = -2*Zval/r beyond r= 1.7165
All V_l potentials equal beyond r= 1.7599
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.7599
VLOCAL1: 99.0% of the norm of Vloc inside 14.014 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 31.939 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.09662
atom: Maximum radius for r*vlocal+2*Zval: 1.80451
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.969560 el= -0.693846 Ekb= 3.837613 kbcos= 0.303034
l= 1 rc= 1.994341 el= -0.265166 Ekb= -2.551934 kbcos= -0.317204
l= 2 rc= 2.204140 el= 0.002055 Ekb= -0.749627 kbcos= -0.013780
KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.784868
energy = -0.673610
kinetic = 0.615833
potential(screened) = -1.289443
potential(ionic) = -3.336011
izeta = 2
rmatch = 4.118305
splitnorm = 0.150000
energy = -0.581633
kinetic = 0.896056
potential(screened) = -1.477688
potential(ionic) = -3.632817
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 5.700051
energy = -0.245412
kinetic = 1.587807
potential(screened) = -1.833219
potential(ionic) = -3.805658
izeta = 2
rmatch = 4.275693
splitnorm = 0.150000
energy = -0.131793
kinetic = 2.385844
potential(screened) = -2.517637
potential(ionic) = -4.679406
atom: Total number of Sankey-type orbitals: 8
atm_pop: Valence configuration(local Pseudopot. screening):
2s( 2.00)
2p( 1.00)
Vna: chval, zval: 3.00000 3.00000
Vna: Cut-off radius for the neutral-atom potential: 5.700051
atom: _________________________________________________________________________
<basis_specs>
===============================================================================
N Z= 7 Mass= 14.010 Charge= 0.0000
Lmxo=1 Lmxkb=2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for N (Z = 7)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
read_vps: Pseudopotential generated from a relativistic atomic calculation
read_vps: There are spin-orbit pseudopotentials available
read_vps: Spin-orbit interaction is not included in this calculation
read_vps: Valence configuration (pseudopotential and basis set generation):
2s( 2.00) rc: 1.24
2p( 3.00) rc: 1.24
3d( 0.00) rc: 1.24
Total valence charge: 5.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
comcore: Pseudo-core radius Rcore= 1.554824
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 1.2261
V l=1 = -2*Zval/r beyond r= 1.2261
V l=2 = -2*Zval/r beyond r= 1.2261
All V_l potentials equal beyond r= 1.2261
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.2261
VLOCAL1: 99.0% of the norm of Vloc inside 28.877 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 65.810 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.47898
atom: Maximum radius for r*vlocal+2*Zval: 1.28893
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.424529 el= -1.364980 Ekb= 8.224368 kbcos= 0.314093
l= 1 rc= 1.442452 el= -0.521173 Ekb= -5.821426 kbcos= -0.359556
l= 2 rc= 1.852246 el= 0.001991 Ekb= -1.467718 kbcos= -0.004762
KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 3.683980
energy = -1.347563
kinetic = 1.250972
potential(screened) = -2.598534
potential(ionic) = -8.157688
izeta = 2
rmatch = 2.869008
splitnorm = 0.150000
energy = -1.140874
kinetic = 1.913438
potential(screened) = -3.054312
potential(ionic) = -8.996997
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.280232
energy = -0.500772
kinetic = 3.705111
potential(screened) = -4.205884
potential(ionic) = -9.629933
izeta = 2
rmatch = 2.905100
splitnorm = 0.150000
energy = -0.270302
kinetic = 5.581339
potential(screened) = -5.851641
potential(ionic) = -11.872802
atom: Total number of Sankey-type orbitals: 8
atm_pop: Valence configuration(local Pseudopot. screening):
2s( 2.00)
2p( 3.00)
Vna: chval, zval: 5.00000 5.00000
Vna: Cut-off radius for the neutral-atom potential: 4.280232
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 5 B # Species index, atomic number, species label
2 7 N # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
B 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
4.785 4.118
1.000 1.000
n=2 1 2 # n, l, Nzeta
5.700 4.276
1.000 1.000
N 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.684 2.869
1.000 1.000
n=2 1 2 # n, l, Nzeta
4.280 2.905
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
redata: Number of spin components = 1
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = Atomic and Orbital charges
redata: Mesh Cutoff = 100.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 100
redata: Performing Pulay mixing using = 4 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: New DM Mixing Weight = 0.1000
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.001000
redata: Require Energy convergence for SCF = F
redata: DM Energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = T
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = T
redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = T
redata: Use continuation files for CG = T
redata: Max atomic displ per move = 0.1890 Bohr
redata: Maximum number of CG moves = 100
redata: Force tolerance = 0.0008 Ry/Bohr
redata: Stress tolerance = 1.0000 GPa
redata: ***********************************************************************
ioxv: Reading coordinates and velocities from file
! Info in XV file prevails over previous structure input
siesta: Atomic coordinates (Bohr) and species
siesta: 7.70659 -0.50614 1.16528 1 1
siesta: 6.54744 4.17176 1.18927 1 2
siesta: 2.87786 7.27092 1.11635 1 3
siesta: -1.92585 7.60314 1.03466 1 4
siesta: -5.97303 5.01059 0.96377 1 5
siesta: -7.68240 0.51481 0.90782 1 6
siesta: -6.51816 -4.16218 0.88059 1 7
siesta: -2.84542 -7.26310 0.93592 1 8
siesta: 1.95406 -7.58898 1.02000 1 9
siesta: 5.99395 -4.99862 1.09885 1 10
siesta: 7.73499 1.98310 1.19439 2 11
siesta: 5.13525 6.22163 1.19527 2 12
siesta: 0.52113 8.07855 1.05216 2 13
siesta: -4.30809 6.86934 1.02010 2 14
siesta: -7.43041 2.99178 0.91420 2 15
siesta: -7.70279 -1.97354 0.89662 2 16
siesta: -5.10692 -6.21203 0.87021 2 17
siesta: -0.48829 -8.07080 1.00295 2 18
siesta: 4.33748 -6.85867 1.04380 2 19
siesta: 7.46154 -2.98480 1.16496 2 20
initatomlists: Number of atoms, orbitals, and projectors: 20 160 180
siesta: System type = chain
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.878 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
* Maximum dynamic memory allocated = 1 MB
siesta: ==============================
Begin CG move = 0
==============================
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
21.752197 -0.167631 0.314404
-0.169665 21.831576 0.110562
0.056721 0.020256 3.736232
outcell: Cell vector modules (Ang) : 21.755115 21.832515 3.736717
outcell: Cell angles (23,13,12) (deg): 89.4061 88.3046 90.8825
outcell: Cell volume (Ang**3) : 1773.7329
iodm: Reading Density Matrix from files
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 114.123 Ry
* Maximum dynamic memory allocated = 38 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Eions = 6203.822616
siesta: Ena = 1494.433745
siesta: Ekin = 2508.960679
siesta: Enl = -240.137113
siesta: DEna = -44.999515
siesta: DUscf = 5.416812
siesta: DUext = 0.000000
siesta: Exc = -1059.271542
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -3539.426935
siesta: Etot = -3539.419550
siesta: FreeEng = -3539.419550
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4269 -3539.4195 -3539.4195 0.0185 -5.0184
timer: Routine,Calls,Time,% = IterSCF 1 6.391 73.22
elaps: Routine,Calls,Wall,% = IterSCF 1 6.566 69.55
siesta: 2 -3539.4279 -3539.4261 -3539.4261 0.0052 -5.0311
siesta: 3 -3539.4268 -3539.4246 -3539.4246 0.0048 -5.0193
siesta: 4 -3539.4267 -3539.4263 -3539.4263 0.0004 -5.0187
siesta: E_KS(eV) = -3539.4265
siesta: E_KS - E_eggbox = -3539.4265
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.002987 0.008538 0.041810
----------------------------------------
Max 0.171516
Res 0.050428 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.171516 constrained
Stress-tensor-Voigt (kbar): -0.07 -0.44 0.22 0.15
-0.07 -0.20
Target enthalpy (eV/cell) -3539.4265
siesta: Stress tensor (static) (eV/Ang**3):
-0.000043 0.000092 -0.000123
0.000093 -0.000272 -0.000040
-0.000126 -0.000041 0.000139
siesta: Pressure (static): 0.09368350 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000043 0.000092 -0.000123
0.000093 -0.000272 -0.000040
-0.000126 -0.000041 0.000139
siesta: Pressure (total): 0.09368350 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.244 0.583 0.347 0.586 0.532 0.564 0.441 0.115 0.077
2 3.244 0.584 0.347 0.579 0.532 0.567 0.343 0.115 0.178
3 3.242 0.583 0.347 0.566 0.531 0.580 0.128 0.115 0.392
4 3.242 0.583 0.347 0.564 0.532 0.583 0.098 0.115 0.420
5 3.240 0.582 0.347 0.576 0.532 0.569 0.298 0.115 0.221
6 3.244 0.583 0.347 0.585 0.531 0.564 0.442 0.115 0.078
7 3.244 0.584 0.347 0.579 0.532 0.567 0.343 0.115 0.178
8 3.240 0.583 0.347 0.565 0.532 0.580 0.127 0.114 0.392
9 3.242 0.582 0.347 0.564 0.532 0.583 0.098 0.115 0.421
10 3.241 0.582 0.347 0.576 0.532 0.570 0.297 0.115 0.221
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.756 0.423 0.696 0.157 1.277 1.139 0.813 0.074 0.176
12 4.757 0.427 0.694 0.741 1.276 0.557 0.434 0.074 0.554
13 4.758 0.429 0.693 1.196 1.278 0.103 0.139 0.073 0.847
14 4.760 0.433 0.691 0.881 1.278 0.423 0.342 0.073 0.640
15 4.757 0.426 0.695 0.237 1.276 1.061 0.762 0.074 0.227
16 4.755 0.421 0.696 0.157 1.277 1.138 0.815 0.075 0.177
17 4.758 0.429 0.693 0.742 1.277 0.558 0.434 0.074 0.552
18 4.757 0.427 0.694 1.195 1.277 0.103 0.140 0.074 0.848
19 4.759 0.431 0.692 0.879 1.276 0.423 0.344 0.074 0.640
20 4.758 0.428 0.694 0.239 1.277 1.061 0.759 0.074 0.226
mulliken: Qtot = 80.000
cgvc: No target stress found, assuming hydrostatic MD.TargetPressure.
cgvc: Target stress (kBar)
cgvc: 0.000 0.000 0.000
cgvc: 0.000 0.000 0.000
cgvc: 0.000 0.000 0.000
iocg: Reading CG continuation file
cgvc: Finished line minimization 36. Mean atomic displacement = 0.0183
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 1
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.906 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
21.807026 -0.203471 0.381390
-0.206024 21.831650 0.131515
0.068394 0.023848 3.734164
outcell: Cell vector modules (Ang) : 21.811310 21.833018 3.734866
outcell: Cell angles (23,13,12) (deg): 89.2990 87.9523 91.0690
outcell: Cell volume (Ang**3) : 1776.9750
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 114.288 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4289 -3539.4021 -3539.4021 0.0084 -5.0268
siesta: 2 -3539.4339 -3539.4253 -3539.4253 0.0166 -5.0583
siesta: 3 -3539.4280 -3539.4161 -3539.4161 0.0037 -5.0255
siesta: 4 -3539.4277 -3539.4261 -3539.4261 0.0008 -5.0225
siesta: E_KS(eV) = -3539.4268
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.006353 0.009881 0.044547
----------------------------------------
Max 0.266846
Res 0.102497 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.266846 constrained
Stress-tensor-Voigt (kbar): 0.08 -0.10 0.21 0.05
-0.07 -0.21
Target enthalpy (eV/cell) -3539.4268
siesta: Stress tensor (static) (eV/Ang**3):
0.000052 0.000033 -0.000144
0.000032 -0.000059 -0.000048
-0.000130 -0.000044 0.000130
siesta: Pressure (static): -0.06521445 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000052 0.000033 -0.000144
0.000032 -0.000059 -0.000048
-0.000130 -0.000044 0.000130
siesta: Pressure (total): -0.06521445 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.242 0.582 0.347 0.586 0.531 0.564 0.441 0.115 0.077
2 3.243 0.583 0.348 0.578 0.532 0.567 0.343 0.115 0.179
3 3.243 0.584 0.347 0.565 0.531 0.581 0.128 0.115 0.392
4 3.239 0.582 0.347 0.563 0.531 0.583 0.097 0.114 0.421
5 3.240 0.582 0.347 0.576 0.532 0.570 0.297 0.115 0.221
6 3.244 0.583 0.346 0.586 0.531 0.564 0.441 0.115 0.077
7 3.241 0.583 0.348 0.578 0.532 0.566 0.342 0.114 0.178
8 3.245 0.584 0.347 0.566 0.532 0.581 0.127 0.115 0.392
9 3.243 0.583 0.347 0.564 0.532 0.584 0.098 0.115 0.421
10 3.241 0.582 0.347 0.575 0.531 0.570 0.297 0.115 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.755 0.421 0.697 0.155 1.276 1.139 0.816 0.075 0.177
12 4.758 0.430 0.692 0.745 1.277 0.555 0.431 0.073 0.554
13 4.757 0.426 0.694 1.196 1.277 0.101 0.139 0.074 0.850
14 4.760 0.432 0.691 0.883 1.277 0.420 0.342 0.073 0.641
15 4.760 0.432 0.691 0.239 1.279 1.065 0.758 0.072 0.223
16 4.755 0.421 0.697 0.155 1.276 1.138 0.815 0.075 0.177
17 4.758 0.429 0.693 0.746 1.277 0.553 0.430 0.074 0.556
18 4.759 0.430 0.692 1.198 1.279 0.103 0.138 0.073 0.847
19 4.759 0.430 0.693 0.881 1.276 0.419 0.342 0.074 0.643
20 4.758 0.428 0.694 0.239 1.276 1.061 0.759 0.074 0.226
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 2
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.891 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
21.778883 -0.185075 0.347008
-0.187362 21.831612 0.120760
0.062402 0.022004 3.735225
outcell: Cell vector modules (Ang) : 21.782434 21.832750 3.735811
outcell: Cell angles (23,13,12) (deg): 89.3539 88.1330 90.9734
outcell: Cell volume (Ang**3) : 1775.3175
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 114.203 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4284 -3539.4374 -3539.4374 0.0186 -5.0224
siesta: 2 -3539.4296 -3539.4275 -3539.4275 0.0082 -5.0302
siesta: 3 -3539.4284 -3539.4294 -3539.4294 0.0037 -5.0204
siesta: 4 -3539.4281 -3539.4279 -3539.4279 0.0005 -5.0179
siesta: E_KS(eV) = -3539.4280
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.001913 0.014955 0.043163
----------------------------------------
Max 0.103208
Res 0.043516 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.103208 constrained
Stress-tensor-Voigt (kbar): 0.00 -0.24 0.22 0.08
-0.07 -0.21
Target enthalpy (eV/cell) -3539.4280
siesta: Stress tensor (static) (eV/Ang**3):
0.000000 0.000051 -0.000134
0.000051 -0.000149 -0.000045
-0.000134 -0.000045 0.000135
siesta: Pressure (static): 0.00755002 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000000 0.000051 -0.000134
0.000051 -0.000149 -0.000045
-0.000134 -0.000045 0.000135
siesta: Pressure (total): 0.00755002 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.243 0.583 0.347 0.586 0.531 0.564 0.441 0.115 0.077
2 3.243 0.583 0.347 0.578 0.532 0.567 0.343 0.115 0.178
3 3.243 0.583 0.347 0.565 0.531 0.580 0.128 0.115 0.392
4 3.240 0.583 0.347 0.563 0.532 0.583 0.098 0.114 0.420
5 3.240 0.582 0.347 0.576 0.532 0.569 0.297 0.115 0.221
6 3.244 0.582 0.347 0.586 0.531 0.564 0.441 0.115 0.078
7 3.243 0.583 0.347 0.578 0.532 0.567 0.342 0.114 0.178
8 3.242 0.583 0.347 0.566 0.532 0.580 0.127 0.115 0.392
9 3.243 0.582 0.347 0.564 0.532 0.584 0.098 0.115 0.421
10 3.241 0.582 0.347 0.576 0.532 0.570 0.297 0.115 0.221
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.756 0.422 0.696 0.156 1.277 1.139 0.814 0.074 0.176
12 4.758 0.428 0.693 0.743 1.276 0.556 0.433 0.074 0.554
13 4.758 0.428 0.693 1.196 1.278 0.102 0.139 0.073 0.848
14 4.760 0.432 0.691 0.882 1.278 0.421 0.342 0.073 0.640
15 4.759 0.428 0.693 0.238 1.277 1.063 0.760 0.074 0.225
16 4.755 0.421 0.697 0.156 1.277 1.138 0.815 0.075 0.177
17 4.758 0.429 0.693 0.744 1.277 0.556 0.432 0.074 0.554
18 4.758 0.428 0.693 1.196 1.278 0.103 0.139 0.073 0.848
19 4.759 0.430 0.693 0.880 1.276 0.421 0.343 0.074 0.642
20 4.758 0.428 0.694 0.239 1.276 1.061 0.759 0.074 0.226
mulliken: Qtot = 80.000
cgvc: Finished line minimization 37. Mean atomic displacement = 0.0089
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 3
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.904 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
21.804337 -0.203069 0.381624
-0.205569 21.835746 0.131643
0.068435 0.023878 3.733645
outcell: Cell vector modules (Ang) : 21.808622 21.837110 3.734349
outcell: Cell angles (23,13,12) (deg): 89.2982 87.9508 91.0667
outcell: Cell volume (Ang**3) : 1776.8423
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 114.320 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4307 -3539.4072 -3539.4072 0.0066 -5.0356
siesta: 2 -3539.4350 -3539.4284 -3539.4284 0.0146 -5.0685
siesta: 3 -3539.4302 -3539.4159 -3539.4159 0.0020 -5.0361
siesta: 4 -3539.4301 -3539.4285 -3539.4285 0.0005 -5.0381
siesta: E_KS(eV) = -3539.4292
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.005948 0.014068 0.041919
----------------------------------------
Max 0.096594
Res 0.039275 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.096594 constrained
Stress-tensor-Voigt (kbar): 0.13 0.08 0.20 -0.01
-0.07 -0.20
Target enthalpy (eV/cell) -3539.4292
siesta: Stress tensor (static) (eV/Ang**3):
0.000082 -0.000009 -0.000142
-0.000008 0.000048 -0.000046
-0.000127 -0.000041 0.000127
siesta: Pressure (static): -0.13729035 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000082 -0.000009 -0.000142
-0.000008 0.000048 -0.000046
-0.000127 -0.000041 0.000127
siesta: Pressure (total): -0.13729035 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.244 0.583 0.346 0.586 0.531 0.564 0.441 0.115 0.077
2 3.242 0.583 0.347 0.578 0.532 0.567 0.342 0.114 0.178
3 3.242 0.584 0.347 0.565 0.531 0.581 0.128 0.115 0.392
4 3.241 0.582 0.347 0.563 0.531 0.584 0.097 0.115 0.421
5 3.240 0.582 0.347 0.576 0.532 0.569 0.297 0.115 0.221
6 3.243 0.583 0.346 0.586 0.532 0.565 0.440 0.114 0.077
7 3.242 0.584 0.347 0.579 0.532 0.567 0.341 0.114 0.178
8 3.243 0.583 0.347 0.565 0.531 0.581 0.128 0.115 0.392
9 3.241 0.582 0.347 0.563 0.531 0.584 0.098 0.115 0.421
10 3.241 0.582 0.347 0.576 0.532 0.570 0.297 0.115 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.756 0.424 0.695 0.157 1.277 1.140 0.813 0.074 0.176
12 4.758 0.429 0.693 0.745 1.277 0.555 0.431 0.074 0.554
13 4.758 0.428 0.693 1.196 1.278 0.102 0.139 0.073 0.849
14 4.760 0.433 0.691 0.883 1.277 0.420 0.341 0.073 0.641
15 4.759 0.430 0.693 0.238 1.278 1.064 0.759 0.073 0.225
16 4.757 0.425 0.694 0.158 1.278 1.140 0.812 0.073 0.175
17 4.758 0.430 0.693 0.746 1.277 0.555 0.431 0.074 0.554
18 4.757 0.426 0.694 1.195 1.277 0.102 0.140 0.074 0.849
19 4.759 0.431 0.692 0.881 1.276 0.420 0.343 0.074 0.641
20 4.759 0.429 0.694 0.239 1.276 1.062 0.759 0.074 0.226
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 4
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.922 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
21.845064 -0.231858 0.437009
-0.234700 21.842361 0.149054
0.078087 0.026876 3.731118
outcell: Cell vector modules (Ang) : 21.850665 21.844130 3.732031
outcell: Cell angles (23,13,12) (deg): 89.2094 87.6596 91.2156
outcell: Cell volume (Ang**3) : 1779.2531
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 114.512 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4319 -3539.3911 -3539.3911 0.0297 -5.0644
siesta: 2 -3539.4430 -3539.4258 -3539.4258 0.0238 -5.1486
siesta: 3 -3539.4303 -3539.4077 -3539.4077 0.0166 -5.0734
siesta: 4 -3539.4302 -3539.4281 -3539.4281 0.0011 -5.0747
siesta: 5 -3539.4302 -3539.4287 -3539.4287 0.0008 -5.0730
siesta: E_KS(eV) = -3539.4295
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.004553 0.001360 0.032489
----------------------------------------
Max 0.312940
Res 0.107900 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.312940 constrained
Stress-tensor-Voigt (kbar): 0.29 0.63 0.17 -0.15
-0.08 -0.25
Target enthalpy (eV/cell) -3539.4295
siesta: Stress tensor (static) (eV/Ang**3):
0.000178 -0.000094 -0.000158
-0.000093 0.000393 -0.000052
-0.000154 -0.000051 0.000106
siesta: Pressure (static): -0.36196000 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000178 -0.000094 -0.000158
-0.000093 0.000393 -0.000052
-0.000154 -0.000051 0.000106
siesta: Pressure (total): -0.36196000 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.244 0.583 0.346 0.587 0.531 0.564 0.441 0.115 0.077
2 3.240 0.583 0.347 0.578 0.532 0.567 0.341 0.114 0.177
3 3.242 0.584 0.347 0.565 0.531 0.582 0.127 0.115 0.391
4 3.242 0.583 0.347 0.563 0.531 0.584 0.097 0.115 0.421
5 3.240 0.582 0.347 0.576 0.532 0.569 0.296 0.115 0.222
6 3.241 0.583 0.346 0.587 0.532 0.565 0.439 0.114 0.076
7 3.240 0.584 0.347 0.579 0.532 0.567 0.340 0.113 0.177
8 3.245 0.583 0.347 0.565 0.531 0.581 0.128 0.116 0.393
9 3.237 0.582 0.347 0.562 0.531 0.584 0.097 0.114 0.420
10 3.241 0.582 0.347 0.576 0.531 0.569 0.297 0.116 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.758 0.426 0.694 0.158 1.278 1.141 0.812 0.073 0.175
12 4.759 0.431 0.692 0.749 1.277 0.554 0.429 0.073 0.555
13 4.758 0.427 0.693 1.197 1.278 0.101 0.138 0.073 0.849
14 4.760 0.433 0.691 0.885 1.277 0.419 0.340 0.073 0.642
15 4.760 0.431 0.692 0.239 1.278 1.064 0.758 0.073 0.224
16 4.761 0.432 0.691 0.162 1.281 1.143 0.807 0.071 0.173
17 4.759 0.431 0.692 0.749 1.277 0.553 0.429 0.073 0.555
18 4.755 0.423 0.696 1.194 1.275 0.099 0.140 0.075 0.852
19 4.760 0.433 0.691 0.883 1.276 0.420 0.342 0.073 0.641
20 4.759 0.429 0.693 0.239 1.276 1.063 0.760 0.074 0.225
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 5
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.911 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
21.817616 -0.212455 0.399682
-0.215067 21.837903 0.137320
0.071582 0.024856 3.732821
outcell: Cell vector modules (Ang) : 21.822311 21.839393 3.733590
outcell: Cell angles (23,13,12) (deg): 89.2692 87.8558 91.1154
outcell: Cell volume (Ang**3) : 1777.6322
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 114.382 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4313 -3539.4527 -3539.4527 0.0078 -5.0610
siesta: 2 -3539.4361 -3539.4286 -3539.4286 0.0155 -5.0670
siesta: 3 -3539.4306 -3539.4440 -3539.4440 0.0022 -5.0485
siesta: 4 -3539.4306 -3539.4321 -3539.4321 0.0006 -5.0463
siesta: E_KS(eV) = -3539.4312
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.000852 -0.000145 0.041002
----------------------------------------
Max 0.160325
Res 0.057580 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.160325 constrained
Stress-tensor-Voigt (kbar): 0.17 0.33 0.19 -0.07
-0.08 -0.26
Target enthalpy (eV/cell) -3539.4312
siesta: Stress tensor (static) (eV/Ang**3):
0.000109 -0.000042 -0.000149
-0.000043 0.000205 -0.000048
-0.000165 -0.000053 0.000117
siesta: Pressure (static): -0.23005736 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000109 -0.000042 -0.000149
-0.000043 0.000205 -0.000048
-0.000165 -0.000053 0.000117
siesta: Pressure (total): -0.23005736 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.244 0.582 0.347 0.586 0.531 0.564 0.441 0.115 0.077
2 3.241 0.583 0.348 0.578 0.532 0.567 0.342 0.114 0.178
3 3.242 0.583 0.347 0.565 0.531 0.581 0.127 0.115 0.392
4 3.241 0.582 0.347 0.563 0.531 0.584 0.097 0.115 0.421
5 3.240 0.582 0.347 0.576 0.532 0.569 0.297 0.115 0.222
6 3.242 0.582 0.346 0.587 0.531 0.564 0.440 0.114 0.077
7 3.241 0.583 0.347 0.579 0.532 0.567 0.341 0.114 0.178
8 3.244 0.583 0.347 0.565 0.531 0.581 0.128 0.116 0.393
9 3.240 0.582 0.347 0.563 0.531 0.584 0.097 0.115 0.420
10 3.241 0.582 0.347 0.576 0.532 0.569 0.297 0.115 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.757 0.425 0.695 0.157 1.278 1.140 0.813 0.074 0.176
12 4.759 0.430 0.692 0.746 1.277 0.555 0.430 0.074 0.554
13 4.758 0.427 0.693 1.197 1.278 0.102 0.139 0.073 0.849
14 4.760 0.433 0.691 0.884 1.277 0.420 0.341 0.073 0.641
15 4.760 0.430 0.693 0.239 1.278 1.064 0.759 0.073 0.225
16 4.758 0.428 0.693 0.160 1.279 1.141 0.810 0.073 0.175
17 4.759 0.430 0.692 0.747 1.277 0.554 0.430 0.074 0.555
18 4.756 0.425 0.695 1.195 1.277 0.101 0.140 0.074 0.850
19 4.759 0.432 0.692 0.882 1.276 0.420 0.342 0.074 0.641
20 4.759 0.429 0.694 0.239 1.276 1.062 0.760 0.074 0.226
mulliken: Qtot = 80.000
cgvc: Finished line minimization 38. Mean atomic displacement = 0.0135
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 6
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.921 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
21.853175 -0.238251 0.454497
-0.241192 21.839619 0.154555
0.081129 0.027827 3.730051
outcell: Cell vector modules (Ang) : 21.859199 21.841498 3.731037
outcell: Cell angles (23,13,12) (deg): 89.1811 87.5674 91.2486
outcell: Cell volume (Ang**3) : 1779.1030
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 114.591 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4337 -3539.4128 -3539.4128 0.0291 -5.0709
siesta: 2 -3539.4359 -3539.4324 -3539.4324 0.0096 -5.0837
siesta: 3 -3539.4336 -3539.4267 -3539.4267 0.0087 -5.0755
siesta: 4 -3539.4334 -3539.4327 -3539.4327 0.0005 -5.0746
siesta: E_KS(eV) = -3539.4330
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.007744 0.010345 0.027509
----------------------------------------
Max 0.141906
Res 0.050609 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.141906 constrained
Stress-tensor-Voigt (kbar): 0.15 0.66 0.15 -0.19
-0.09 -0.25
Target enthalpy (eV/cell) -3539.4330
siesta: Stress tensor (static) (eV/Ang**3):
0.000094 -0.000116 -0.000161
-0.000116 0.000410 -0.000055
-0.000159 -0.000054 0.000095
siesta: Pressure (static): -0.31961864 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000094 -0.000116 -0.000161
-0.000116 0.000410 -0.000055
-0.000159 -0.000054 0.000095
siesta: Pressure (total): -0.31961864 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.244 0.582 0.347 0.586 0.531 0.564 0.441 0.115 0.077
2 3.240 0.583 0.347 0.579 0.532 0.567 0.341 0.114 0.177
3 3.242 0.584 0.347 0.565 0.531 0.582 0.127 0.115 0.391
4 3.242 0.582 0.347 0.563 0.531 0.584 0.097 0.115 0.421
5 3.239 0.582 0.347 0.576 0.532 0.569 0.296 0.115 0.222
6 3.240 0.582 0.346 0.587 0.532 0.564 0.439 0.114 0.076
7 3.240 0.583 0.347 0.579 0.532 0.567 0.340 0.114 0.178
8 3.244 0.583 0.347 0.565 0.531 0.582 0.127 0.116 0.392
9 3.241 0.582 0.347 0.563 0.531 0.584 0.097 0.115 0.421
10 3.241 0.582 0.347 0.576 0.532 0.569 0.297 0.116 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.758 0.426 0.694 0.158 1.278 1.140 0.812 0.073 0.175
12 4.760 0.432 0.691 0.749 1.277 0.554 0.429 0.073 0.554
13 4.757 0.427 0.694 1.196 1.277 0.101 0.139 0.074 0.849
14 4.760 0.433 0.691 0.886 1.277 0.418 0.339 0.073 0.642
15 4.760 0.431 0.692 0.240 1.278 1.063 0.758 0.073 0.225
16 4.760 0.431 0.691 0.162 1.280 1.141 0.808 0.072 0.174
17 4.759 0.430 0.692 0.749 1.277 0.552 0.429 0.074 0.556
18 4.756 0.425 0.695 1.195 1.276 0.100 0.139 0.075 0.851
19 4.761 0.434 0.690 0.886 1.277 0.420 0.340 0.073 0.641
20 4.758 0.428 0.694 0.238 1.276 1.061 0.760 0.075 0.226
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 7
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.922 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
21.910069 -0.279525 0.542203
-0.282992 21.842366 0.182131
0.096404 0.032582 3.725618
outcell: Cell vector modules (Ang) : 21.918560 21.844958 3.727007
outcell: Cell angles (23,13,12) (deg): 89.0408 87.1069 91.4609
outcell: Cell volume (Ang**3) : 1781.3841
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 114.935 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4349 -3539.3948 -3539.3948 0.0069 -5.1213
siesta: 2 -3539.4411 -3539.4314 -3539.4314 0.0159 -5.1505
siesta: 3 -3539.4343 -3539.4168 -3539.4168 0.0031 -5.1247
siesta: 4 -3539.4339 -3539.4322 -3539.4322 0.0008 -5.1239
siesta: E_KS(eV) = -3539.4329
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.001436 0.014689 -0.002619
----------------------------------------
Max 0.297335
Res 0.123484 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.297335 constrained
Stress-tensor-Voigt (kbar): 0.21 1.33 0.11 -0.40
-0.09 -0.28
Target enthalpy (eV/cell) -3539.4329
siesta: Stress tensor (static) (eV/Ang**3):
0.000128 -0.000249 -0.000183
-0.000250 0.000831 -0.000062
-0.000172 -0.000058 0.000071
siesta: Pressure (static): -0.54989539 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000128 -0.000249 -0.000183
-0.000250 0.000831 -0.000062
-0.000172 -0.000058 0.000071
siesta: Pressure (total): -0.54989539 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.243 0.582 0.347 0.587 0.531 0.564 0.440 0.115 0.077
2 3.239 0.583 0.347 0.579 0.532 0.566 0.340 0.114 0.177
3 3.241 0.584 0.347 0.565 0.531 0.582 0.126 0.115 0.391
4 3.242 0.582 0.347 0.563 0.531 0.585 0.097 0.116 0.422
5 3.239 0.582 0.348 0.576 0.531 0.569 0.296 0.116 0.222
6 3.236 0.582 0.346 0.587 0.532 0.564 0.437 0.113 0.075
7 3.238 0.583 0.347 0.580 0.532 0.567 0.338 0.113 0.177
8 3.243 0.583 0.347 0.564 0.531 0.583 0.126 0.116 0.392
9 3.244 0.583 0.347 0.564 0.531 0.585 0.096 0.116 0.422
10 3.240 0.582 0.347 0.576 0.532 0.569 0.296 0.116 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.759 0.429 0.693 0.160 1.279 1.141 0.810 0.073 0.174
12 4.761 0.435 0.690 0.753 1.278 0.554 0.426 0.073 0.553
13 4.757 0.426 0.694 1.196 1.277 0.100 0.139 0.074 0.850
14 4.760 0.435 0.691 0.889 1.276 0.416 0.337 0.074 0.644
15 4.760 0.433 0.692 0.241 1.277 1.062 0.756 0.073 0.225
16 4.762 0.437 0.688 0.166 1.282 1.142 0.803 0.070 0.173
17 4.759 0.431 0.693 0.751 1.276 0.550 0.427 0.074 0.558
18 4.756 0.424 0.695 1.195 1.276 0.100 0.139 0.075 0.851
19 4.763 0.439 0.688 0.891 1.278 0.419 0.335 0.072 0.640
20 4.757 0.426 0.695 0.237 1.275 1.060 0.761 0.075 0.227
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 8
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.921 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
21.877655 -0.256011 0.492235
-0.259177 21.840801 0.166420
0.087701 0.029873 3.728143
outcell: Cell vector modules (Ang) : 21.884689 21.842973 3.729294
outcell: Cell angles (23,13,12) (deg): 89.1206 87.3692 91.3401
outcell: Cell volume (Ang**3) : 1780.0954
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 114.737 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4345 -3539.4508 -3539.4508 0.0208 -5.0988
siesta: 2 -3539.4365 -3539.4334 -3539.4334 0.0091 -5.0976
siesta: 3 -3539.4344 -3539.4388 -3539.4388 0.0062 -5.0938
siesta: 4 -3539.4342 -3539.4341 -3539.4341 0.0005 -5.0933
siesta: E_KS(eV) = -3539.4341
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.009627 0.021483 0.014713
----------------------------------------
Max 0.208873
Res 0.076648 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.208873 constrained
Stress-tensor-Voigt (kbar): 0.19 0.99 0.13 -0.30
-0.10 -0.28
Target enthalpy (eV/cell) -3539.4341
siesta: Stress tensor (static) (eV/Ang**3):
0.000121 -0.000187 -0.000171
-0.000187 0.000615 -0.000060
-0.000173 -0.000061 0.000082
siesta: Pressure (static): -0.43662551 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000121 -0.000187 -0.000171
-0.000187 0.000615 -0.000060
-0.000173 -0.000061 0.000082
siesta: Pressure (total): -0.43662551 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.244 0.582 0.347 0.587 0.531 0.564 0.440 0.115 0.077
2 3.240 0.583 0.347 0.579 0.532 0.567 0.341 0.114 0.177
3 3.242 0.584 0.347 0.565 0.531 0.582 0.126 0.115 0.391
4 3.242 0.582 0.347 0.563 0.531 0.585 0.097 0.115 0.422
5 3.239 0.582 0.347 0.576 0.531 0.569 0.296 0.115 0.222
6 3.238 0.582 0.346 0.587 0.532 0.564 0.438 0.113 0.076
7 3.239 0.583 0.347 0.579 0.532 0.567 0.339 0.114 0.178
8 3.243 0.583 0.347 0.565 0.531 0.582 0.127 0.116 0.392
9 3.242 0.582 0.347 0.563 0.531 0.585 0.097 0.116 0.421
10 3.241 0.582 0.347 0.576 0.532 0.569 0.297 0.116 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.758 0.427 0.694 0.159 1.279 1.141 0.811 0.073 0.175
12 4.760 0.433 0.691 0.750 1.277 0.554 0.428 0.073 0.554
13 4.757 0.426 0.694 1.196 1.277 0.101 0.138 0.074 0.850
14 4.760 0.434 0.691 0.887 1.276 0.417 0.338 0.073 0.643
15 4.760 0.432 0.692 0.240 1.277 1.063 0.757 0.073 0.225
16 4.761 0.433 0.690 0.164 1.281 1.142 0.806 0.071 0.174
17 4.759 0.431 0.692 0.750 1.276 0.551 0.428 0.074 0.557
18 4.756 0.425 0.695 1.195 1.276 0.100 0.139 0.075 0.851
19 4.761 0.436 0.690 0.888 1.277 0.419 0.338 0.073 0.641
20 4.758 0.427 0.695 0.238 1.275 1.061 0.761 0.075 0.227
mulliken: Qtot = 80.000
cgvc: Finished line minimization 39. Mean atomic displacement = 0.0228
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 9
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.917 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
21.934766 -0.295438 0.587018
-0.299213 21.831932 0.196323
0.104204 0.035031 3.723259
outcell: Cell vector modules (Ang) : 21.944608 21.834865 3.724882
outcell: Cell angles (23,13,12) (deg): 88.9682 86.8716 91.5425
outcell: Cell volume (Ang**3) : 1781.1603
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 115.122 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4394 -3539.4282 -3539.4282 0.0288 -5.1296
siesta: 2 -3539.4417 -3539.4375 -3539.4375 0.0080 -5.1687
siesta: 3 -3539.4392 -3539.4357 -3539.4357 0.0069 -5.1405
siesta: 4 -3539.4387 -3539.4380 -3539.4380 0.0007 -5.1303
siesta: E_KS(eV) = -3539.4383
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.001618 0.002315 -0.016657
----------------------------------------
Max 0.205643
Res 0.061191 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.205643 constrained
Stress-tensor-Voigt (kbar): 0.25 0.96 0.09 -0.28
-0.11 -0.31
Target enthalpy (eV/cell) -3539.4383
siesta: Stress tensor (static) (eV/Ang**3):
0.000155 -0.000173 -0.000198
-0.000174 0.000597 -0.000069
-0.000192 -0.000067 0.000058
siesta: Pressure (static): -0.43266266 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000155 -0.000173 -0.000198
-0.000174 0.000597 -0.000069
-0.000192 -0.000067 0.000058
siesta: Pressure (total): -0.43266266 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.243 0.582 0.347 0.586 0.531 0.564 0.441 0.115 0.077
2 3.240 0.583 0.348 0.579 0.532 0.566 0.340 0.114 0.178
3 3.241 0.584 0.347 0.565 0.531 0.583 0.126 0.116 0.391
4 3.242 0.583 0.347 0.562 0.531 0.585 0.096 0.116 0.422
5 3.239 0.582 0.347 0.577 0.531 0.569 0.295 0.116 0.222
6 3.239 0.582 0.346 0.588 0.532 0.564 0.437 0.113 0.075
7 3.239 0.583 0.347 0.580 0.532 0.567 0.338 0.114 0.178
8 3.243 0.583 0.347 0.564 0.531 0.583 0.126 0.116 0.392
9 3.243 0.583 0.347 0.563 0.531 0.585 0.096 0.116 0.422
10 3.239 0.581 0.348 0.576 0.531 0.568 0.296 0.116 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.758 0.427 0.694 0.160 1.278 1.139 0.811 0.073 0.176
12 4.761 0.435 0.690 0.754 1.277 0.553 0.425 0.073 0.554
13 4.756 0.425 0.695 1.196 1.277 0.100 0.139 0.075 0.851
14 4.760 0.435 0.691 0.890 1.275 0.415 0.337 0.074 0.644
15 4.762 0.435 0.690 0.243 1.278 1.063 0.755 0.072 0.224
16 4.761 0.434 0.690 0.166 1.281 1.140 0.805 0.071 0.174
17 4.760 0.433 0.691 0.753 1.276 0.551 0.426 0.074 0.556
18 4.756 0.424 0.695 1.195 1.276 0.100 0.139 0.075 0.851
19 4.761 0.435 0.690 0.891 1.276 0.415 0.336 0.074 0.644
20 4.758 0.427 0.695 0.238 1.275 1.060 0.761 0.075 0.227
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 10
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.911 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.026142 -0.358521 0.738672
-0.363269 21.817741 0.244168
0.130609 0.043285 3.715444
outcell: Cell vector modules (Ang) : 22.041441 21.822131 3.717991
outcell: Cell angles (23,13,12) (deg): 88.7259 86.0776 91.8637
outcell: Cell volume (Ang**3) : 1782.6517
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 115.773 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4411 -3539.4085 -3539.4085 0.0106 -5.1856
siesta: 2 -3539.4467 -3539.4362 -3539.4362 0.0125 -3.9052
siesta: 3 -3539.4403 -3539.4298 -3539.4298 0.0048 -5.2320
siesta: 4 -3539.4393 -3539.4375 -3539.4375 0.0012 -5.2072
siesta: 5 -3539.4393 -3539.4382 -3539.4382 0.0005 -5.2037
siesta: E_KS(eV) = -3539.4385
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.013492 -0.000598 -0.063915
----------------------------------------
Max 0.390539
Res 0.145783 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.390539 constrained
Stress-tensor-Voigt (kbar): 0.37 1.00 0.03 -0.32
-0.13 -0.36
Target enthalpy (eV/cell) -3539.4385
siesta: Stress tensor (static) (eV/Ang**3):
0.000232 -0.000200 -0.000232
-0.000201 0.000624 -0.000080
-0.000226 -0.000078 0.000019
siesta: Pressure (static): -0.46733244 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000232 -0.000200 -0.000232
-0.000201 0.000624 -0.000080
-0.000226 -0.000078 0.000019
siesta: Pressure (total): -0.46733244 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.242 0.581 0.348 0.586 0.530 0.563 0.441 0.116 0.078
2 3.240 0.582 0.348 0.580 0.531 0.566 0.339 0.115 0.179
3 3.240 0.584 0.347 0.564 0.530 0.584 0.124 0.116 0.390
4 3.241 0.583 0.347 0.562 0.530 0.586 0.095 0.116 0.422
5 3.240 0.582 0.347 0.578 0.532 0.569 0.294 0.116 0.222
6 3.239 0.582 0.346 0.588 0.532 0.565 0.437 0.113 0.074
7 3.240 0.582 0.347 0.581 0.532 0.567 0.337 0.115 0.179
8 3.241 0.584 0.347 0.564 0.531 0.584 0.124 0.116 0.391
9 3.243 0.583 0.348 0.562 0.530 0.586 0.096 0.117 0.423
10 3.236 0.581 0.348 0.576 0.530 0.567 0.296 0.117 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.757 0.426 0.694 0.161 1.278 1.136 0.810 0.074 0.178
12 4.762 0.439 0.689 0.759 1.277 0.551 0.421 0.073 0.554
13 4.756 0.424 0.696 1.196 1.275 0.099 0.138 0.076 0.852
14 4.761 0.436 0.691 0.894 1.274 0.411 0.334 0.075 0.646
15 4.764 0.441 0.688 0.247 1.280 1.064 0.750 0.071 0.223
16 4.762 0.436 0.690 0.168 1.281 1.139 0.803 0.071 0.175
17 4.762 0.438 0.690 0.758 1.276 0.550 0.422 0.073 0.555
18 4.756 0.424 0.696 1.196 1.275 0.099 0.138 0.076 0.852
19 4.760 0.435 0.691 0.896 1.273 0.408 0.332 0.075 0.649
20 4.758 0.428 0.694 0.239 1.274 1.060 0.760 0.075 0.227
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 11
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.915 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
21.964229 -0.315778 0.635917
-0.319867 21.827356 0.211750
0.112718 0.037692 3.720739
outcell: Cell vector modules (Ang) : 21.975702 21.830727 3.722637
outcell: Cell angles (23,13,12) (deg): 88.8898 86.6153 91.6464
outcell: Cell volume (Ang**3) : 1781.6698
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 115.328 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4408 -3539.4441 -3539.4441 0.0196 -5.1728
siesta: 2 -3539.4433 -3539.4385 -3539.4385 0.0087 -5.1640
siesta: 3 -3539.4404 -3539.4404 -3539.4404 0.0048 -5.1461
siesta: 4 -3539.4399 -3539.4395 -3539.4395 0.0008 -5.1485
siesta: E_KS(eV) = -3539.4395
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.005774 0.014388 -0.034214
----------------------------------------
Max 0.235426
Res 0.080956 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.235426 constrained
Stress-tensor-Voigt (kbar): 0.24 0.99 0.07 -0.33
-0.12 -0.35
Target enthalpy (eV/cell) -3539.4395
siesta: Stress tensor (static) (eV/Ang**3):
0.000147 -0.000209 -0.000212
-0.000207 0.000618 -0.000073
-0.000218 -0.000075 0.000042
siesta: Pressure (static): -0.43082479 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000147 -0.000209 -0.000212
-0.000207 0.000618 -0.000073
-0.000218 -0.000075 0.000042
siesta: Pressure (total): -0.43082479 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.243 0.582 0.347 0.586 0.531 0.564 0.441 0.116 0.077
2 3.240 0.583 0.348 0.580 0.531 0.566 0.340 0.115 0.178
3 3.241 0.584 0.347 0.564 0.531 0.583 0.125 0.116 0.391
4 3.242 0.583 0.347 0.562 0.531 0.585 0.095 0.116 0.422
5 3.240 0.582 0.347 0.577 0.531 0.569 0.295 0.116 0.222
6 3.238 0.582 0.346 0.588 0.532 0.565 0.437 0.114 0.075
7 3.240 0.582 0.347 0.580 0.532 0.567 0.338 0.114 0.178
8 3.242 0.583 0.347 0.564 0.531 0.583 0.125 0.116 0.392
9 3.243 0.583 0.347 0.562 0.530 0.586 0.096 0.116 0.422
10 3.238 0.581 0.348 0.576 0.531 0.568 0.296 0.116 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.758 0.427 0.694 0.160 1.278 1.138 0.811 0.073 0.176
12 4.761 0.437 0.690 0.755 1.277 0.552 0.424 0.073 0.554
13 4.756 0.425 0.695 1.196 1.276 0.100 0.138 0.075 0.851
14 4.761 0.435 0.691 0.891 1.275 0.414 0.336 0.074 0.645
15 4.762 0.437 0.690 0.244 1.278 1.063 0.753 0.072 0.224
16 4.761 0.435 0.690 0.166 1.281 1.140 0.804 0.071 0.174
17 4.760 0.435 0.691 0.754 1.276 0.550 0.425 0.074 0.556
18 4.756 0.424 0.695 1.196 1.276 0.099 0.139 0.075 0.851
19 4.761 0.435 0.691 0.893 1.275 0.413 0.334 0.074 0.646
20 4.758 0.427 0.694 0.238 1.275 1.060 0.760 0.075 0.227
mulliken: Qtot = 80.000
cgvc: Finished line minimization 40. Mean atomic displacement = 0.0346
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 12
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.900 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.044955 -0.367950 0.784130
-0.373036 21.794665 0.258652
0.138508 0.045789 3.713243
outcell: Cell vector modules (Ang) : 22.061964 21.799392 3.716107
outcell: Cell angles (23,13,12) (deg): 88.6513 85.8394 91.9113
outcell: Cell volume (Ang**3) : 1780.9092
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 115.967 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4485 -3539.4687 -3539.4687 0.0277 -5.1826
siesta: 2 -3539.4721 -3539.4350 -3539.4350 0.0295 -3.9047
siesta: 3 -3539.4455 -3539.4541 -3539.4541 0.0135 -5.1769
siesta: 4 -3539.4446 -3539.4429 -3539.4429 0.0017 -5.1735
siesta: 5 -3539.4445 -3539.4430 -3539.4430 0.0012 -5.1722
siesta: 6 -3539.4445 -3539.4435 -3539.4435 0.0006 -5.1713
siesta: E_KS(eV) = -3539.4437
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.009406 -0.004768 -0.069919
----------------------------------------
Max 0.328169
Res 0.095829 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.328169 constrained
Stress-tensor-Voigt (kbar): 0.22 0.07 0.01 -0.14
-0.15 -0.42
Target enthalpy (eV/cell) -3539.4437
siesta: Stress tensor (static) (eV/Ang**3):
0.000137 -0.000087 -0.000256
-0.000086 0.000045 -0.000090
-0.000263 -0.000092 0.000004
siesta: Pressure (static): -0.09943494 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000137 -0.000087 -0.000256
-0.000086 0.000045 -0.000090
-0.000263 -0.000092 0.000004
siesta: Pressure (total): -0.09943494 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.245 0.582 0.347 0.586 0.531 0.564 0.441 0.116 0.077
2 3.241 0.582 0.348 0.580 0.531 0.566 0.340 0.116 0.179
3 3.243 0.584 0.347 0.564 0.530 0.585 0.125 0.117 0.391
4 3.242 0.583 0.347 0.562 0.530 0.586 0.094 0.117 0.422
5 3.237 0.581 0.348 0.578 0.531 0.567 0.294 0.116 0.222
6 3.241 0.581 0.348 0.587 0.531 0.564 0.439 0.115 0.076
7 3.240 0.582 0.348 0.580 0.531 0.566 0.338 0.115 0.179
8 3.242 0.584 0.347 0.563 0.530 0.585 0.124 0.117 0.391
9 3.241 0.583 0.347 0.562 0.529 0.586 0.094 0.117 0.422
10 3.241 0.581 0.348 0.578 0.530 0.568 0.295 0.118 0.224
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.756 0.422 0.696 0.161 1.276 1.133 0.812 0.075 0.180
12 4.759 0.433 0.692 0.757 1.274 0.547 0.423 0.075 0.558
13 4.757 0.427 0.694 1.198 1.277 0.100 0.137 0.075 0.850
14 4.762 0.439 0.690 0.896 1.274 0.411 0.332 0.074 0.646
15 4.761 0.435 0.691 0.244 1.277 1.060 0.755 0.074 0.226
16 4.757 0.427 0.694 0.164 1.277 1.133 0.808 0.074 0.179
17 4.762 0.438 0.690 0.759 1.276 0.548 0.420 0.074 0.557
18 4.756 0.424 0.696 1.197 1.275 0.099 0.138 0.076 0.852
19 4.760 0.433 0.692 0.895 1.272 0.408 0.334 0.076 0.648
20 4.760 0.432 0.691 0.242 1.277 1.062 0.756 0.074 0.225
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 13
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.905 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.018213 -0.350667 0.735032
-0.355422 21.805495 0.243115
0.129965 0.043107 3.715726
outcell: Cell vector modules (Ang) : 22.033269 21.809746 3.718248
outcell: Cell angles (23,13,12) (deg): 88.7302 86.0962 91.8238
outcell: Cell volume (Ang**3) : 1781.1879
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 115.751 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4449 -3539.4304 -3539.4304 0.0161 -5.1624
siesta: 2 -3539.4477 -3539.4433 -3539.4433 0.0103 -5.1726
siesta: 3 -3539.4446 -3539.4387 -3539.4387 0.0062 -5.1627
siesta: 4 -3539.4444 -3539.4438 -3539.4438 0.0006 -5.1616
siesta: E_KS(eV) = -3539.4441
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.009882 -0.005079 -0.060625
----------------------------------------
Max 0.184912
Res 0.056056 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.184912 constrained
Stress-tensor-Voigt (kbar): 0.24 0.32 0.03 -0.19
-0.14 -0.39
Target enthalpy (eV/cell) -3539.4441
siesta: Stress tensor (static) (eV/Ang**3):
0.000147 -0.000118 -0.000242
-0.000119 0.000199 -0.000084
-0.000245 -0.000085 0.000018
siesta: Pressure (static): -0.19465505 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000147 -0.000118 -0.000242
-0.000119 0.000199 -0.000084
-0.000245 -0.000085 0.000018
siesta: Pressure (total): -0.19465505 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.244 0.582 0.347 0.586 0.531 0.564 0.441 0.116 0.077
2 3.240 0.582 0.348 0.580 0.531 0.566 0.340 0.115 0.179
3 3.242 0.584 0.347 0.564 0.530 0.584 0.125 0.117 0.391
4 3.242 0.583 0.347 0.562 0.530 0.586 0.095 0.116 0.422
5 3.238 0.581 0.348 0.577 0.531 0.568 0.294 0.116 0.222
6 3.240 0.582 0.347 0.587 0.531 0.564 0.439 0.115 0.076
7 3.239 0.582 0.348 0.580 0.531 0.567 0.338 0.115 0.178
8 3.242 0.584 0.347 0.564 0.530 0.585 0.124 0.116 0.391
9 3.242 0.583 0.347 0.562 0.530 0.586 0.095 0.117 0.422
10 3.240 0.581 0.348 0.577 0.530 0.568 0.295 0.117 0.223
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.756 0.424 0.695 0.160 1.277 1.135 0.812 0.074 0.178
12 4.760 0.434 0.691 0.757 1.275 0.549 0.423 0.074 0.557
13 4.757 0.426 0.694 1.197 1.276 0.100 0.138 0.075 0.850
14 4.761 0.437 0.690 0.894 1.274 0.412 0.333 0.074 0.646
15 4.761 0.435 0.690 0.244 1.277 1.061 0.754 0.073 0.225
16 4.759 0.430 0.693 0.165 1.278 1.136 0.807 0.073 0.178
17 4.761 0.437 0.690 0.758 1.276 0.549 0.422 0.074 0.557
18 4.756 0.424 0.696 1.196 1.276 0.099 0.138 0.075 0.852
19 4.760 0.434 0.692 0.894 1.273 0.410 0.334 0.075 0.647
20 4.759 0.430 0.693 0.241 1.276 1.061 0.758 0.075 0.226
mulliken: Qtot = 80.000
cgvc: Finished line minimization 41. Mean atomic displacement = 0.0232
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 14
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.890 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.064296 -0.379202 0.842586
-0.384603 21.775149 0.277403
0.148650 0.049041 3.710732
outcell: Cell vector modules (Ang) : 22.083634 21.780312 3.714032
outcell: Cell angles (23,13,12) (deg): 88.5549 85.5331 91.9670
outcell: Cell volume (Ang**3) : 1779.2333
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 116.203 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4508 -3539.4942 -3539.4942 0.0285 -5.1687
siesta: 2 -3539.4811 -3539.4345 -3539.4345 0.0327 -5.2198
siesta: 3 -3539.4467 -3539.4725 -3539.4725 0.0168 -5.1546
siesta: 4 -3539.4464 -3539.4471 -3539.4471 0.0015 -5.1481
siesta: 5 -3539.4464 -3539.4463 -3539.4463 0.0011 -5.1490
siesta: 6 -3539.4463 -3539.4460 -3539.4460 0.0007 -5.1514
siesta: E_KS(eV) = -3539.4458
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.017935 0.000220 -0.075452
----------------------------------------
Max 0.332425
Res 0.113077 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.332425 constrained
Stress-tensor-Voigt (kbar): -0.09 -0.71 -0.01 0.09
-0.15 -0.44
Target enthalpy (eV/cell) -3539.4458
siesta: Stress tensor (static) (eV/Ang**3):
-0.000056 0.000054 -0.000278
0.000055 -0.000440 -0.000095
-0.000277 -0.000095 -0.000008
siesta: Pressure (static): 0.26942645 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000056 0.000054 -0.000278
0.000055 -0.000440 -0.000095
-0.000277 -0.000095 -0.000008
siesta: Pressure (total): 0.26942645 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.241 0.581 0.348 0.585 0.529 0.563 0.441 0.116 0.077
2 3.244 0.582 0.349 0.580 0.530 0.566 0.340 0.117 0.181
3 3.243 0.584 0.348 0.563 0.529 0.585 0.125 0.118 0.392
4 3.242 0.584 0.347 0.562 0.530 0.586 0.094 0.117 0.422
5 3.238 0.581 0.348 0.578 0.531 0.567 0.294 0.117 0.222
6 3.246 0.581 0.348 0.586 0.530 0.564 0.442 0.117 0.078
7 3.241 0.581 0.348 0.580 0.531 0.566 0.339 0.115 0.180
8 3.243 0.584 0.347 0.563 0.530 0.585 0.124 0.117 0.392
9 3.244 0.584 0.347 0.563 0.530 0.587 0.094 0.117 0.422
10 3.239 0.581 0.348 0.577 0.529 0.567 0.295 0.118 0.224
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.756 0.423 0.696 0.163 1.276 1.132 0.810 0.075 0.181
12 4.758 0.430 0.694 0.757 1.272 0.545 0.424 0.077 0.561
13 4.755 0.422 0.696 1.196 1.274 0.098 0.138 0.076 0.853
14 4.764 0.444 0.687 0.900 1.276 0.413 0.329 0.073 0.643
15 4.757 0.428 0.694 0.240 1.274 1.057 0.759 0.076 0.228
16 4.756 0.424 0.696 0.163 1.276 1.132 0.810 0.075 0.180
17 4.760 0.433 0.692 0.758 1.274 0.546 0.422 0.075 0.559
18 4.757 0.425 0.695 1.198 1.276 0.099 0.137 0.075 0.851
19 4.762 0.439 0.689 0.900 1.274 0.409 0.330 0.075 0.647
20 4.756 0.424 0.696 0.239 1.272 1.056 0.761 0.077 0.230
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 15
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.898 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.039194 -0.363659 0.783999
-0.368708 21.791679 0.258726
0.138472 0.045809 3.713452
outcell: Cell vector modules (Ang) : 22.056132 21.796333 3.716316
outcell: Cell angles (23,13,12) (deg): 88.6503 85.8397 91.8891
outcell: Cell volume (Ang**3) : 1780.3125
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 115.954 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4481 -3539.4142 -3539.4142 0.0071 -5.1540
siesta: 2 -3539.4572 -3539.4432 -3539.4432 0.0176 -5.1943
siesta: 3 -3539.4468 -3539.4269 -3539.4269 0.0027 -5.1533
siesta: 4 -3539.4468 -3539.4446 -3539.4446 0.0008 -5.1556
siesta: E_KS(eV) = -3539.4453
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.013232 0.003809 -0.068817
----------------------------------------
Max 0.100489
Res 0.043195 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.100489 constrained
Stress-tensor-Voigt (kbar): 0.07 -0.19 0.01 -0.05
-0.16 -0.46
Target enthalpy (eV/cell) -3539.4453
siesta: Stress tensor (static) (eV/Ang**3):
0.000046 -0.000028 -0.000261
-0.000028 -0.000117 -0.000090
-0.000284 -0.000097 0.000005
siesta: Pressure (static): 0.03519127 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000046 -0.000028 -0.000261
-0.000028 -0.000117 -0.000090
-0.000284 -0.000097 0.000005
siesta: Pressure (total): 0.03519127 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.242 0.582 0.347 0.586 0.530 0.563 0.441 0.116 0.077
2 3.242 0.582 0.348 0.580 0.531 0.566 0.340 0.116 0.180
3 3.243 0.584 0.347 0.563 0.530 0.585 0.125 0.117 0.391
4 3.242 0.583 0.347 0.562 0.530 0.586 0.094 0.117 0.422
5 3.238 0.581 0.348 0.578 0.531 0.568 0.294 0.116 0.222
6 3.243 0.582 0.347 0.587 0.531 0.564 0.440 0.116 0.077
7 3.240 0.582 0.348 0.580 0.531 0.567 0.338 0.115 0.179
8 3.242 0.584 0.347 0.564 0.530 0.585 0.124 0.117 0.392
9 3.243 0.583 0.347 0.562 0.530 0.586 0.095 0.117 0.422
10 3.239 0.581 0.348 0.577 0.530 0.567 0.295 0.117 0.223
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.756 0.424 0.696 0.162 1.277 1.133 0.811 0.075 0.180
12 4.759 0.432 0.692 0.757 1.274 0.547 0.423 0.075 0.558
13 4.756 0.424 0.695 1.197 1.276 0.099 0.138 0.075 0.851
14 4.762 0.440 0.689 0.897 1.275 0.412 0.332 0.074 0.644
15 4.760 0.432 0.692 0.243 1.276 1.060 0.756 0.074 0.226
16 4.757 0.427 0.694 0.164 1.277 1.134 0.808 0.074 0.179
17 4.761 0.435 0.691 0.758 1.275 0.547 0.422 0.074 0.558
18 4.756 0.425 0.695 1.197 1.276 0.099 0.138 0.076 0.851
19 4.761 0.436 0.691 0.897 1.273 0.409 0.332 0.075 0.647
20 4.758 0.428 0.694 0.240 1.275 1.059 0.759 0.075 0.228
mulliken: Qtot = 80.000
cgvc: Finished line minimization 42. Mean atomic displacement = 0.0105
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 16
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.894 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.057379 -0.374837 0.839748
-0.380112 21.782926 0.276671
0.148139 0.048928 3.711314
outcell: Cell vector modules (Ang) : 22.076541 21.787999 3.714591
outcell: Cell angles (23,13,12) (deg): 88.5583 85.5478 91.9440
outcell: Cell volume (Ang**3) : 1779.6225
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 116.162 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4505 -3539.4591 -3539.4591 0.0058 -5.1616
siesta: 2 -3539.4538 -3539.4475 -3539.4475 0.0098 -5.1838
siesta: 3 -3539.4495 -3539.4542 -3539.4542 0.0030 -5.1414
siesta: 4 -3539.4495 -3539.4497 -3539.4497 0.0006 -5.1392
siesta: E_KS(eV) = -3539.4495
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.012274 0.001241 -0.075417
----------------------------------------
Max 0.199119
Res 0.062263 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.199119 constrained
Stress-tensor-Voigt (kbar): 0.10 -0.51 -0.01 0.02
-0.15 -0.41
Target enthalpy (eV/cell) -3539.4495
siesta: Stress tensor (static) (eV/Ang**3):
0.000063 0.000015 -0.000270
0.000013 -0.000317 -0.000098
-0.000258 -0.000094 -0.000005
siesta: Pressure (static): 0.13820459 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000063 0.000015 -0.000270
0.000013 -0.000317 -0.000098
-0.000258 -0.000094 -0.000005
siesta: Pressure (total): 0.13820459 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.244 0.582 0.348 0.586 0.530 0.564 0.441 0.117 0.077
2 3.242 0.582 0.348 0.580 0.531 0.566 0.339 0.116 0.180
3 3.244 0.584 0.348 0.563 0.529 0.584 0.125 0.118 0.392
4 3.241 0.584 0.347 0.562 0.530 0.586 0.094 0.117 0.422
5 3.239 0.581 0.348 0.577 0.530 0.568 0.295 0.117 0.222
6 3.244 0.581 0.348 0.586 0.530 0.564 0.441 0.116 0.077
7 3.241 0.582 0.348 0.580 0.531 0.566 0.339 0.116 0.180
8 3.242 0.583 0.348 0.563 0.529 0.584 0.125 0.117 0.392
9 3.241 0.583 0.347 0.562 0.529 0.586 0.095 0.117 0.422
10 3.239 0.581 0.348 0.577 0.530 0.568 0.295 0.118 0.223
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.757 0.425 0.695 0.164 1.277 1.133 0.809 0.074 0.179
12 4.759 0.431 0.693 0.757 1.273 0.547 0.424 0.076 0.559
13 4.755 0.422 0.696 1.196 1.275 0.098 0.138 0.076 0.853
14 4.763 0.440 0.689 0.898 1.275 0.412 0.331 0.074 0.645
15 4.758 0.429 0.694 0.241 1.275 1.058 0.758 0.075 0.228
16 4.757 0.425 0.695 0.163 1.277 1.133 0.810 0.075 0.180
17 4.760 0.434 0.692 0.757 1.275 0.547 0.423 0.075 0.558
18 4.755 0.422 0.696 1.196 1.275 0.098 0.138 0.076 0.853
19 4.761 0.437 0.690 0.898 1.273 0.410 0.332 0.075 0.647
20 4.758 0.429 0.694 0.242 1.274 1.059 0.758 0.075 0.228
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 17
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.894 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.055712 -0.373812 0.834636
-0.379066 21.783728 0.275025
0.147253 0.048642 3.711510
outcell: Cell vector modules (Ang) : 22.074663 21.788762 3.714748
outcell: Cell angles (23,13,12) (deg): 88.5667 85.5746 91.9390
outcell: Cell volume (Ang**3) : 1779.6870
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 116.143 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4494 -3539.4482 -3539.4482 0.0007 -5.1404
siesta: E_KS(eV) = -3539.4493
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.011206 -0.001616 -0.076568
----------------------------------------
Max 0.188169
Res 0.056268 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.188169 constrained
Stress-tensor-Voigt (kbar): 0.08 -0.46 -0.01 0.03
-0.16 -0.43
Target enthalpy (eV/cell) -3539.4493
siesta: Stress tensor (static) (eV/Ang**3):
0.000047 0.000020 -0.000270
0.000020 -0.000289 -0.000098
-0.000270 -0.000098 -0.000003
siesta: Pressure (static): 0.13114747 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000047 0.000020 -0.000270
0.000020 -0.000289 -0.000098
-0.000270 -0.000098 -0.000003
siesta: Pressure (total): 0.13114747 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.244 0.582 0.348 0.586 0.530 0.564 0.441 0.116 0.077
2 3.242 0.582 0.348 0.580 0.530 0.566 0.339 0.116 0.180
3 3.244 0.584 0.348 0.564 0.530 0.584 0.125 0.118 0.392
4 3.241 0.584 0.347 0.562 0.530 0.586 0.094 0.116 0.422
5 3.239 0.581 0.348 0.578 0.531 0.568 0.295 0.117 0.222
6 3.244 0.582 0.348 0.586 0.531 0.564 0.441 0.116 0.077
7 3.241 0.582 0.348 0.580 0.531 0.566 0.339 0.116 0.180
8 3.242 0.584 0.348 0.563 0.530 0.585 0.124 0.117 0.392
9 3.241 0.584 0.347 0.562 0.529 0.586 0.094 0.117 0.422
10 3.239 0.581 0.348 0.577 0.530 0.568 0.295 0.118 0.223
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.757 0.425 0.695 0.163 1.277 1.133 0.810 0.074 0.179
12 4.759 0.431 0.693 0.757 1.273 0.547 0.424 0.076 0.559
13 4.755 0.423 0.696 1.197 1.275 0.098 0.138 0.076 0.852
14 4.762 0.440 0.689 0.898 1.275 0.412 0.331 0.074 0.645
15 4.758 0.429 0.694 0.242 1.275 1.058 0.758 0.075 0.228
16 4.757 0.425 0.695 0.164 1.277 1.133 0.810 0.074 0.179
17 4.760 0.434 0.692 0.757 1.275 0.547 0.423 0.075 0.558
18 4.755 0.423 0.696 1.197 1.275 0.098 0.138 0.076 0.853
19 4.761 0.437 0.690 0.898 1.273 0.410 0.332 0.075 0.647
20 4.758 0.428 0.694 0.241 1.274 1.059 0.758 0.076 0.228
mulliken: Qtot = 80.000
cgvc: Finished line minimization 43. Mean atomic displacement = 0.0096
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 18
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.893 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.070997 -0.384055 0.888725
-0.389465 21.781250 0.292604
0.156624 0.051703 3.709646
outcell: Cell vector modules (Ang) : 22.092221 21.786696 3.713311
outcell: Cell angles (23,13,12) (deg): 88.4767 85.2916 91.9885
outcell: Cell volume (Ang**3) : 1779.3963
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 116.337 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4535 -3539.4481 -3539.4481 0.0059 -5.1481
siesta: 2 -3539.4558 -3539.4512 -3539.4512 0.0080 -5.1782
siesta: 3 -3539.4527 -3539.4502 -3539.4502 0.0029 -5.1319
siesta: 4 -3539.4527 -3539.4523 -3539.4523 0.0005 -5.1292
siesta: E_KS(eV) = -3539.4525
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.009550 -0.004029 -0.081410
----------------------------------------
Max 0.117647
Res 0.039559 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.117647 constrained
Stress-tensor-Voigt (kbar): -0.04 -0.40 -0.02 -0.02
-0.16 -0.45
Target enthalpy (eV/cell) -3539.4525
siesta: Stress tensor (static) (eV/Ang**3):
-0.000025 -0.000013 -0.000287
-0.000013 -0.000250 -0.000100
-0.000278 -0.000097 -0.000011
siesta: Pressure (static): 0.15269269 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000025 -0.000013 -0.000287
-0.000013 -0.000250 -0.000100
-0.000278 -0.000097 -0.000011
siesta: Pressure (total): 0.15269269 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.243 0.582 0.348 0.586 0.530 0.564 0.441 0.117 0.077
2 3.240 0.582 0.348 0.580 0.530 0.566 0.338 0.116 0.180
3 3.244 0.584 0.348 0.563 0.529 0.584 0.125 0.118 0.392
4 3.242 0.584 0.347 0.562 0.529 0.586 0.094 0.117 0.423
5 3.239 0.581 0.348 0.577 0.530 0.567 0.295 0.117 0.223
6 3.243 0.581 0.348 0.585 0.530 0.563 0.441 0.117 0.078
7 3.241 0.582 0.348 0.580 0.530 0.566 0.339 0.116 0.180
8 3.243 0.584 0.348 0.563 0.529 0.585 0.125 0.117 0.392
9 3.242 0.584 0.347 0.562 0.529 0.586 0.094 0.117 0.422
10 3.239 0.582 0.348 0.577 0.530 0.568 0.294 0.118 0.223
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.757 0.425 0.695 0.165 1.277 1.132 0.809 0.074 0.180
12 4.759 0.431 0.693 0.757 1.273 0.547 0.423 0.076 0.559
13 4.755 0.422 0.696 1.197 1.275 0.098 0.138 0.076 0.853
14 4.762 0.439 0.689 0.897 1.274 0.411 0.331 0.075 0.646
15 4.758 0.427 0.694 0.241 1.274 1.057 0.759 0.076 0.229
16 4.756 0.423 0.696 0.163 1.276 1.131 0.810 0.075 0.181
17 4.760 0.433 0.692 0.757 1.274 0.547 0.423 0.075 0.559
18 4.755 0.423 0.696 1.198 1.275 0.098 0.138 0.076 0.853
19 4.762 0.438 0.690 0.899 1.273 0.410 0.331 0.075 0.646
20 4.759 0.430 0.693 0.243 1.275 1.059 0.756 0.075 0.228
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 19
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.892 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.095453 -0.400445 0.975269
-0.406102 21.777284 0.320730
0.171619 0.056602 3.706663
outcell: Cell vector modules (Ang) : 22.120591 21.783431 3.711066
outcell: Cell angles (23,13,12) (deg): 88.3329 84.8391 92.0671
outcell: Cell volume (Ang**3) : 1778.8751
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 116.658 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4570 -3539.4444 -3539.4444 0.0091 -5.1381
siesta: 2 -3539.4621 -3539.4526 -3539.4526 0.0116 -5.1971
siesta: 3 -3539.4557 -3539.4498 -3539.4498 0.0043 -5.1229
siesta: 4 -3539.4555 -3539.4546 -3539.4546 0.0006 -5.1151
siesta: E_KS(eV) = -3539.4549
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.017528 0.000557 -0.080790
----------------------------------------
Max 0.307352
Res 0.096776 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.307352 constrained
Stress-tensor-Voigt (kbar): -0.20 -0.34 -0.05 -0.07
-0.15 -0.48
Target enthalpy (eV/cell) -3539.4549
siesta: Stress tensor (static) (eV/Ang**3):
-0.000126 -0.000045 -0.000310
-0.000044 -0.000210 -0.000099
-0.000299 -0.000096 -0.000033
siesta: Pressure (static): 0.19710035 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000126 -0.000045 -0.000310
-0.000044 -0.000210 -0.000099
-0.000299 -0.000096 -0.000033
siesta: Pressure (total): 0.19710035 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.242 0.581 0.348 0.585 0.530 0.564 0.441 0.117 0.077
2 3.238 0.582 0.348 0.579 0.530 0.566 0.337 0.115 0.180
3 3.244 0.584 0.348 0.563 0.529 0.585 0.125 0.119 0.392
4 3.243 0.584 0.347 0.562 0.528 0.585 0.095 0.118 0.423
5 3.241 0.581 0.348 0.577 0.529 0.567 0.296 0.118 0.224
6 3.243 0.581 0.348 0.584 0.529 0.563 0.442 0.117 0.078
7 3.242 0.582 0.348 0.579 0.530 0.567 0.339 0.116 0.181
8 3.245 0.584 0.347 0.563 0.529 0.585 0.125 0.118 0.393
9 3.243 0.585 0.347 0.562 0.529 0.587 0.094 0.118 0.422
10 3.239 0.582 0.347 0.578 0.530 0.568 0.293 0.118 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.757 0.425 0.695 0.166 1.277 1.130 0.808 0.074 0.181
12 4.759 0.431 0.693 0.757 1.272 0.547 0.423 0.076 0.560
13 4.755 0.422 0.696 1.198 1.274 0.097 0.137 0.077 0.853
14 4.761 0.436 0.691 0.897 1.273 0.409 0.332 0.075 0.647
15 4.757 0.425 0.695 0.241 1.273 1.056 0.760 0.077 0.230
16 4.755 0.421 0.697 0.163 1.275 1.129 0.812 0.076 0.182
17 4.759 0.431 0.693 0.757 1.274 0.546 0.423 0.075 0.560
18 4.756 0.423 0.695 1.199 1.275 0.098 0.137 0.076 0.852
19 4.763 0.440 0.689 0.900 1.274 0.411 0.329 0.075 0.645
20 4.760 0.433 0.691 0.246 1.275 1.059 0.754 0.075 0.227
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 20
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.892 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.085738 -0.393934 0.940889
-0.399493 21.778859 0.309557
0.165662 0.054656 3.707848
outcell: Cell vector modules (Ang) : 22.109280 21.784722 3.711950
outcell: Cell angles (23,13,12) (deg): 88.3900 85.0188 92.0360
outcell: Cell volume (Ang**3) : 1779.0904
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 116.529 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4550 -3539.4566 -3539.4566 0.0080 -5.1282
siesta: 2 -3539.4556 -3539.4543 -3539.4543 0.0041 -5.1363
siesta: 3 -3539.4548 -3539.4555 -3539.4555 0.0036 -5.1199
siesta: 4 -3539.4548 -3539.4548 -3539.4548 0.0003 -5.1210
siesta: E_KS(eV) = -3539.4547
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.012365 -0.000080 -0.078456
----------------------------------------
Max 0.217889
Res 0.067660 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.217889 constrained
Stress-tensor-Voigt (kbar): -0.14 -0.40 -0.04 -0.03
-0.16 -0.50
Target enthalpy (eV/cell) -3539.4547
siesta: Stress tensor (static) (eV/Ang**3):
-0.000090 -0.000018 -0.000305
-0.000018 -0.000247 -0.000099
-0.000309 -0.000100 -0.000028
siesta: Pressure (static): 0.19493645 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000090 -0.000018 -0.000305
-0.000018 -0.000247 -0.000099
-0.000309 -0.000100 -0.000028
siesta: Pressure (total): 0.19493645 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.243 0.581 0.348 0.585 0.530 0.564 0.441 0.117 0.077
2 3.239 0.582 0.348 0.580 0.530 0.566 0.337 0.115 0.180
3 3.244 0.584 0.348 0.563 0.529 0.585 0.125 0.119 0.392
4 3.242 0.584 0.347 0.562 0.529 0.586 0.094 0.117 0.423
5 3.240 0.582 0.348 0.578 0.529 0.567 0.295 0.118 0.224
6 3.243 0.581 0.348 0.585 0.530 0.563 0.442 0.117 0.078
7 3.242 0.582 0.348 0.579 0.530 0.567 0.339 0.116 0.181
8 3.244 0.584 0.348 0.563 0.529 0.584 0.125 0.118 0.392
9 3.242 0.584 0.347 0.562 0.529 0.586 0.094 0.118 0.422
10 3.238 0.582 0.347 0.578 0.529 0.568 0.294 0.118 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.757 0.425 0.695 0.166 1.277 1.131 0.808 0.074 0.181
12 4.759 0.431 0.693 0.757 1.273 0.547 0.423 0.076 0.560
13 4.755 0.422 0.696 1.198 1.274 0.098 0.138 0.077 0.853
14 4.761 0.437 0.690 0.897 1.274 0.410 0.332 0.075 0.647
15 4.757 0.426 0.695 0.241 1.274 1.056 0.759 0.076 0.230
16 4.755 0.422 0.696 0.163 1.276 1.130 0.811 0.075 0.182
17 4.759 0.431 0.692 0.758 1.274 0.546 0.423 0.075 0.560
18 4.756 0.423 0.696 1.199 1.275 0.098 0.137 0.076 0.852
19 4.762 0.439 0.689 0.900 1.273 0.411 0.330 0.075 0.646
20 4.760 0.432 0.692 0.245 1.275 1.059 0.755 0.075 0.228
mulliken: Qtot = 80.000
cgvc: Finished line minimization 44. Mean atomic displacement = 0.0188
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 21
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.893 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.117374 -0.413279 1.052215
-0.419105 21.779802 0.345687
0.184947 0.060956 3.704387
outcell: Cell vector modules (Ang) : 22.146245 21.786577 3.709501
outcell: Cell angles (23,13,12) (deg): 88.2056 84.4374 92.1269
outcell: Cell volume (Ang**3) : 1779.0482
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 116.931 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4621 -3539.4179 -3539.4179 0.0092 -5.1367
siesta: 2 -3539.4716 -3539.4557 -3539.4557 0.0169 -5.1964
siesta: 3 -3539.4605 -3539.4394 -3539.4394 0.0049 -5.1192
siesta: 4 -3539.4601 -3539.4573 -3539.4573 0.0012 -5.1143
siesta: 5 -3539.4601 -3539.4586 -3539.4586 0.0005 -5.1125
siesta: E_KS(eV) = -3539.4592
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.004132 -0.002539 -0.086510
----------------------------------------
Max 0.159119
Res 0.053044 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.159119 constrained
Stress-tensor-Voigt (kbar): 0.07 -0.14 -0.05 -0.06
-0.17 -0.49
Target enthalpy (eV/cell) -3539.4592
siesta: Stress tensor (static) (eV/Ang**3):
0.000044 -0.000036 -0.000310
-0.000034 -0.000086 -0.000106
-0.000305 -0.000105 -0.000031
siesta: Pressure (static): 0.03869362 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000044 -0.000036 -0.000310
-0.000034 -0.000086 -0.000106
-0.000305 -0.000105 -0.000031
siesta: Pressure (total): 0.03869362 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.240 0.582 0.347 0.585 0.530 0.563 0.440 0.116 0.076
2 3.241 0.583 0.348 0.580 0.530 0.568 0.336 0.116 0.181
3 3.242 0.584 0.347 0.563 0.529 0.585 0.125 0.119 0.391
4 3.243 0.584 0.347 0.561 0.528 0.585 0.095 0.119 0.424
5 3.241 0.582 0.348 0.578 0.528 0.567 0.295 0.119 0.224
6 3.244 0.582 0.348 0.584 0.529 0.563 0.442 0.117 0.078
7 3.242 0.582 0.348 0.579 0.530 0.567 0.339 0.116 0.182
8 3.243 0.584 0.348 0.563 0.528 0.584 0.125 0.118 0.392
9 3.242 0.585 0.347 0.562 0.528 0.586 0.094 0.118 0.422
10 3.236 0.582 0.347 0.578 0.529 0.568 0.292 0.118 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.759 0.429 0.693 0.170 1.278 1.130 0.804 0.073 0.181
12 4.761 0.434 0.691 0.759 1.274 0.550 0.421 0.075 0.557
13 4.754 0.420 0.697 1.198 1.273 0.096 0.138 0.078 0.854
14 4.760 0.433 0.692 0.896 1.272 0.408 0.333 0.076 0.649
15 4.757 0.426 0.695 0.242 1.274 1.056 0.759 0.076 0.230
16 4.756 0.423 0.696 0.165 1.277 1.130 0.809 0.075 0.182
17 4.758 0.429 0.694 0.756 1.274 0.545 0.424 0.076 0.561
18 4.755 0.422 0.696 1.199 1.274 0.097 0.137 0.077 0.853
19 4.763 0.441 0.688 0.901 1.273 0.412 0.329 0.075 0.644
20 4.761 0.434 0.691 0.248 1.275 1.059 0.753 0.075 0.227
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 22
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.893 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.116051 -0.412470 1.047560
-0.418285 21.779763 0.344177
0.184141 0.060693 3.704531
outcell: Cell vector modules (Ang) : 22.144688 21.786498 3.709602
outcell: Cell angles (23,13,12) (deg): 88.2133 84.4617 92.1232
outcell: Cell volume (Ang**3) : 1779.0522
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 116.913 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4600 -3539.4607 -3539.4607 0.0007 -5.1129
siesta: E_KS(eV) = -3539.4599
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.002892 -0.001116 -0.084540
----------------------------------------
Max 0.138782
Res 0.050981 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.138782 constrained
Stress-tensor-Voigt (kbar): 0.02 -0.08 -0.05 -0.08
-0.17 -0.50
Target enthalpy (eV/cell) -3539.4599
siesta: Stress tensor (static) (eV/Ang**3):
0.000015 -0.000051 -0.000311
-0.000051 -0.000053 -0.000106
-0.000310 -0.000106 -0.000033
siesta: Pressure (static): 0.03740491 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000015 -0.000051 -0.000311
-0.000051 -0.000053 -0.000106
-0.000310 -0.000106 -0.000033
siesta: Pressure (total): 0.03740491 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.240 0.581 0.348 0.585 0.530 0.563 0.440 0.116 0.076
2 3.241 0.582 0.348 0.580 0.530 0.568 0.336 0.116 0.181
3 3.242 0.584 0.347 0.563 0.528 0.585 0.125 0.119 0.392
4 3.243 0.584 0.347 0.561 0.528 0.585 0.095 0.119 0.424
5 3.241 0.582 0.348 0.578 0.529 0.567 0.295 0.119 0.224
6 3.244 0.582 0.348 0.584 0.530 0.563 0.442 0.117 0.078
7 3.242 0.582 0.348 0.579 0.530 0.567 0.339 0.116 0.182
8 3.243 0.584 0.348 0.563 0.528 0.584 0.125 0.118 0.392
9 3.242 0.585 0.347 0.562 0.528 0.586 0.094 0.118 0.422
10 3.236 0.582 0.347 0.578 0.529 0.568 0.292 0.118 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.759 0.429 0.693 0.170 1.278 1.130 0.804 0.074 0.181
12 4.760 0.434 0.691 0.758 1.273 0.549 0.421 0.076 0.557
13 4.755 0.420 0.697 1.198 1.273 0.097 0.138 0.078 0.854
14 4.760 0.433 0.692 0.897 1.272 0.408 0.333 0.076 0.649
15 4.757 0.426 0.695 0.242 1.274 1.056 0.759 0.076 0.229
16 4.756 0.423 0.696 0.165 1.276 1.130 0.809 0.075 0.182
17 4.758 0.429 0.694 0.757 1.274 0.545 0.424 0.076 0.561
18 4.756 0.422 0.696 1.200 1.274 0.097 0.137 0.077 0.853
19 4.763 0.441 0.688 0.901 1.273 0.412 0.329 0.075 0.644
20 4.761 0.434 0.691 0.247 1.275 1.059 0.753 0.075 0.227
mulliken: Qtot = 80.000
cgvc: Finished line minimization 45. Mean atomic displacement = 0.0180
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 23
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.895 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.145432 -0.429002 1.162039
-0.435042 21.782323 0.381425
0.203959 0.067196 3.701485
outcell: Cell vector modules (Ang) : 22.180049 21.790006 3.707709
outcell: Cell angles (23,13,12) (deg): 88.0233 83.8647 92.1979
outcell: Cell volume (Ang**3) : 1779.0302
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 117.316 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4661 -3539.4087 -3539.4087 0.0089 -5.1268
siesta: 2 -3539.4685 -3539.4643 -3539.4643 0.0074 -5.1579
siesta: 3 -3539.4659 -3539.4509 -3539.4509 0.0032 -5.1361
siesta: 4 -3539.4654 -3539.4642 -3539.4642 0.0007 -5.1290
siesta: E_KS(eV) = -3539.4649
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.003701 0.002438 -0.089542
----------------------------------------
Max 0.188470
Res 0.056712 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.188470 constrained
Stress-tensor-Voigt (kbar): 0.36 0.31 -0.09 -0.19
-0.18 -0.49
Target enthalpy (eV/cell) -3539.4649
siesta: Stress tensor (static) (eV/Ang**3):
0.000224 -0.000119 -0.000307
-0.000120 0.000193 -0.000113
-0.000306 -0.000113 -0.000058
siesta: Pressure (static): -0.19214251 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000224 -0.000119 -0.000307
-0.000120 0.000193 -0.000113
-0.000306 -0.000113 -0.000058
siesta: Pressure (total): -0.19214251 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.239 0.582 0.347 0.585 0.530 0.564 0.439 0.116 0.076
2 3.240 0.583 0.348 0.580 0.530 0.568 0.335 0.116 0.181
3 3.240 0.585 0.347 0.563 0.528 0.584 0.124 0.119 0.391
4 3.245 0.585 0.347 0.562 0.527 0.585 0.096 0.120 0.424
5 3.240 0.582 0.348 0.578 0.528 0.567 0.295 0.119 0.224
6 3.243 0.582 0.348 0.583 0.529 0.563 0.442 0.117 0.078
7 3.242 0.582 0.348 0.579 0.529 0.567 0.338 0.116 0.182
8 3.242 0.584 0.347 0.563 0.528 0.584 0.125 0.119 0.392
9 3.241 0.585 0.347 0.561 0.527 0.586 0.094 0.119 0.421
10 3.237 0.583 0.347 0.578 0.528 0.569 0.291 0.119 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.760 0.431 0.692 0.173 1.279 1.130 0.802 0.073 0.181
12 4.761 0.434 0.691 0.759 1.273 0.550 0.421 0.076 0.557
13 4.755 0.421 0.696 1.200 1.273 0.097 0.137 0.078 0.853
14 4.760 0.433 0.692 0.898 1.272 0.408 0.332 0.077 0.649
15 4.757 0.426 0.694 0.243 1.273 1.056 0.758 0.077 0.230
16 4.757 0.424 0.695 0.167 1.277 1.129 0.808 0.075 0.182
17 4.759 0.431 0.692 0.758 1.275 0.546 0.422 0.075 0.560
18 4.755 0.422 0.696 1.200 1.273 0.097 0.137 0.078 0.853
19 4.764 0.442 0.688 0.901 1.273 0.413 0.328 0.075 0.644
20 4.762 0.437 0.689 0.251 1.275 1.059 0.750 0.075 0.226
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 24
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.898 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.192443 -0.455452 1.345204
-0.461854 21.786420 0.441022
0.235669 0.077601 3.696611
outcell: Cell vector modules (Ang) : 22.237840 21.795778 3.704928
outcell: Cell angles (23,13,12) (deg): 87.7203 82.9112 92.3151
outcell: Cell volume (Ang**3) : 1778.7493
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 117.927 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4707 -3539.3647 -3539.3647 0.0208 -5.1527
siesta: 2 -3539.4750 -3539.4671 -3539.4671 0.0118 -5.2096
siesta: 3 -3539.4703 -3539.4463 -3539.4463 0.0050 -5.1761
siesta: 4 -3539.4694 -3539.4671 -3539.4671 0.0010 -5.1602
siesta: 5 -3539.4693 -3539.4682 -3539.4682 0.0004 -5.1565
siesta: E_KS(eV) = -3539.4685
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.007327 -0.006134 -0.092182
----------------------------------------
Max 0.416850
Res 0.142837 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.416850 constrained
Stress-tensor-Voigt (kbar): 0.90 1.09 -0.14 -0.37
-0.18 -0.48
Target enthalpy (eV/cell) -3539.4685
siesta: Stress tensor (static) (eV/Ang**3):
0.000561 -0.000230 -0.000300
-0.000231 0.000679 -0.000112
-0.000300 -0.000112 -0.000086
siesta: Pressure (static): -0.61627829 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000561 -0.000230 -0.000300
-0.000231 0.000679 -0.000112
-0.000300 -0.000112 -0.000086
siesta: Pressure (total): -0.61627829 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.237 0.582 0.347 0.585 0.531 0.564 0.438 0.116 0.075
2 3.239 0.583 0.347 0.580 0.530 0.569 0.333 0.116 0.182
3 3.237 0.585 0.347 0.563 0.527 0.584 0.123 0.119 0.389
4 3.248 0.586 0.346 0.562 0.526 0.586 0.096 0.122 0.424
5 3.240 0.583 0.347 0.577 0.527 0.567 0.294 0.120 0.224
6 3.240 0.582 0.348 0.582 0.528 0.562 0.442 0.117 0.078
7 3.241 0.582 0.348 0.578 0.529 0.568 0.336 0.116 0.183
8 3.241 0.585 0.347 0.563 0.527 0.583 0.125 0.119 0.391
9 3.238 0.586 0.346 0.561 0.526 0.586 0.093 0.120 0.420
10 3.238 0.584 0.346 0.579 0.528 0.570 0.290 0.120 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.762 0.436 0.690 0.178 1.280 1.129 0.798 0.072 0.181
12 4.761 0.435 0.691 0.759 1.273 0.552 0.421 0.076 0.556
13 4.756 0.423 0.695 1.202 1.272 0.100 0.135 0.078 0.851
14 4.760 0.434 0.691 0.900 1.271 0.408 0.330 0.077 0.650
15 4.757 0.426 0.694 0.245 1.273 1.055 0.756 0.077 0.231
16 4.757 0.426 0.694 0.170 1.277 1.128 0.806 0.074 0.183
17 4.761 0.434 0.691 0.760 1.276 0.548 0.420 0.075 0.558
18 4.755 0.421 0.696 1.201 1.272 0.098 0.136 0.079 0.853
19 4.765 0.443 0.687 0.903 1.272 0.415 0.327 0.076 0.642
20 4.765 0.442 0.686 0.257 1.275 1.060 0.744 0.074 0.225
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 25
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.896 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.160253 -0.437340 1.219783
-0.443495 21.783615 0.400213
0.213956 0.070476 3.699948
outcell: Cell vector modules (Ang) : 22.198106 21.791805 3.706799
outcell: Cell angles (23,13,12) (deg): 87.9276 83.5639 92.2352
outcell: Cell volume (Ang**3) : 1778.9743
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 117.528 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4680 -3539.5239 -3539.5239 0.0151 -5.1482
siesta: 2 -3539.4701 -3539.4662 -3539.4662 0.0080 -5.1485
siesta: 3 -3539.4678 -3539.4792 -3539.4792 0.0034 -5.1335
siesta: 4 -3539.4674 -3539.4677 -3539.4677 0.0007 -5.1344
siesta: E_KS(eV) = -3539.4673
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.004484 -0.000399 -0.089641
----------------------------------------
Max 0.237536
Res 0.078721 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.237536 constrained
Stress-tensor-Voigt (kbar): 0.57 0.64 -0.11 -0.26
-0.18 -0.49
Target enthalpy (eV/cell) -3539.4673
siesta: Stress tensor (static) (eV/Ang**3):
0.000353 -0.000164 -0.000305
-0.000163 0.000396 -0.000109
-0.000306 -0.000110 -0.000066
siesta: Pressure (static): -0.36484918 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000353 -0.000164 -0.000305
-0.000163 0.000396 -0.000109
-0.000306 -0.000110 -0.000066
siesta: Pressure (total): -0.36484918 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.239 0.582 0.347 0.585 0.530 0.564 0.439 0.116 0.076
2 3.240 0.582 0.348 0.580 0.530 0.569 0.335 0.116 0.182
3 3.239 0.585 0.347 0.563 0.528 0.584 0.124 0.119 0.390
4 3.246 0.585 0.347 0.562 0.527 0.585 0.096 0.121 0.424
5 3.240 0.583 0.348 0.577 0.528 0.567 0.295 0.119 0.224
6 3.242 0.582 0.348 0.583 0.529 0.563 0.442 0.117 0.078
7 3.242 0.582 0.348 0.578 0.529 0.568 0.337 0.116 0.183
8 3.242 0.585 0.347 0.563 0.528 0.584 0.125 0.119 0.392
9 3.240 0.585 0.347 0.561 0.527 0.586 0.094 0.119 0.421
10 3.237 0.583 0.347 0.578 0.528 0.569 0.291 0.119 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.760 0.433 0.691 0.174 1.279 1.129 0.801 0.073 0.181
12 4.761 0.434 0.691 0.759 1.273 0.551 0.421 0.076 0.556
13 4.755 0.422 0.696 1.200 1.273 0.098 0.136 0.078 0.852
14 4.760 0.433 0.692 0.898 1.272 0.408 0.331 0.077 0.649
15 4.757 0.426 0.694 0.244 1.273 1.055 0.757 0.077 0.230
16 4.757 0.424 0.695 0.167 1.277 1.129 0.807 0.075 0.182
17 4.760 0.431 0.692 0.759 1.275 0.547 0.422 0.075 0.559
18 4.755 0.422 0.696 1.200 1.273 0.098 0.136 0.078 0.853
19 4.764 0.442 0.688 0.902 1.272 0.414 0.328 0.076 0.643
20 4.763 0.438 0.688 0.253 1.275 1.059 0.748 0.075 0.226
mulliken: Qtot = 80.000
cgvc: Finished line minimization 46. Mean atomic displacement = 0.0271
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 26
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.895 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.197436 -0.458805 1.396491
-0.465292 21.779837 0.457865
0.244525 0.080542 3.695636
outcell: Cell vector modules (Ang) : 22.246052 21.789617 3.704592
outcell: Cell angles (23,13,12) (deg): 87.6339 82.6439 92.3270
outcell: Cell volume (Ang**3) : 1777.5308
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 117.986 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4772 -3539.4043 -3539.4043 0.0207 -5.1595
siesta: 2 -3539.4780 -3539.4761 -3539.4761 0.0057 -5.1709
siesta: 3 -3539.4770 -3539.4724 -3539.4724 0.0032 -5.1640
siesta: 4 -3539.4766 -3539.4760 -3539.4760 0.0004 -5.1592
siesta: E_KS(eV) = -3539.4763
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.006177 -0.004636 -0.091316
----------------------------------------
Max 0.154313
Res 0.062008 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.154313 constrained
Stress-tensor-Voigt (kbar): 0.83 1.00 -0.14 -0.27
-0.18 -0.51
Target enthalpy (eV/cell) -3539.4763
siesta: Stress tensor (static) (eV/Ang**3):
0.000516 -0.000169 -0.000318
-0.000170 0.000624 -0.000111
-0.000321 -0.000111 -0.000089
siesta: Pressure (static): -0.56156265 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000516 -0.000169 -0.000318
-0.000170 0.000624 -0.000111
-0.000321 -0.000111 -0.000089
siesta: Pressure (total): -0.56156265 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.237 0.582 0.347 0.584 0.530 0.563 0.439 0.116 0.075
2 3.239 0.583 0.347 0.579 0.530 0.569 0.333 0.116 0.182
3 3.240 0.586 0.347 0.563 0.527 0.584 0.124 0.120 0.390
4 3.244 0.586 0.347 0.561 0.525 0.585 0.096 0.121 0.423
5 3.240 0.583 0.347 0.578 0.527 0.567 0.294 0.120 0.224
6 3.242 0.582 0.348 0.583 0.529 0.563 0.442 0.118 0.078
7 3.241 0.582 0.348 0.578 0.529 0.569 0.335 0.116 0.183
8 3.242 0.586 0.347 0.564 0.527 0.583 0.125 0.120 0.391
9 3.240 0.586 0.346 0.561 0.526 0.586 0.094 0.121 0.420
10 3.236 0.584 0.346 0.578 0.527 0.569 0.290 0.120 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.761 0.434 0.691 0.177 1.279 1.128 0.798 0.073 0.182
12 4.762 0.436 0.690 0.761 1.273 0.551 0.419 0.076 0.556
13 4.756 0.422 0.695 1.201 1.271 0.100 0.136 0.079 0.851
14 4.760 0.433 0.692 0.899 1.270 0.408 0.331 0.078 0.649
15 4.758 0.428 0.693 0.247 1.273 1.056 0.755 0.077 0.230
16 4.758 0.426 0.694 0.171 1.277 1.128 0.805 0.074 0.183
17 4.760 0.432 0.691 0.761 1.275 0.547 0.420 0.075 0.559
18 4.757 0.424 0.694 1.203 1.272 0.100 0.135 0.078 0.850
19 4.764 0.442 0.687 0.903 1.271 0.415 0.327 0.077 0.643
20 4.763 0.439 0.688 0.256 1.274 1.059 0.746 0.076 0.227
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 27
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.893 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.256929 -0.493149 1.679225
-0.500168 21.773792 0.550108
0.293435 0.096647 3.688736
outcell: Cell vector modules (Ang) : 22.325633 21.786482 3.701651
outcell: Cell angles (23,13,12) (deg): 87.1664 81.1758 92.4681
outcell: Cell volume (Ang**3) : 1774.6442
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 118.061 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4885 -3539.3406 -3539.3406 0.0211 -5.2046
siesta: 2 -3539.4902 -3539.4859 -3539.4859 0.0094 -5.2444
siesta: 3 -3539.4881 -3539.4774 -3539.4774 0.0053 -5.2269
siesta: 4 -3539.4872 -3539.4857 -3539.4857 0.0006 -5.2119
siesta: E_KS(eV) = -3539.4864
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.022518 -0.003425 -0.087656
----------------------------------------
Max 0.344792
Res 0.128368 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.344792 constrained
Stress-tensor-Voigt (kbar): 1.69 1.90 -0.15 -0.35
-0.16 -0.47
Target enthalpy (eV/cell) -3539.4864
siesta: Stress tensor (static) (eV/Ang**3):
0.001057 -0.000217 -0.000292
-0.000218 0.001189 -0.000100
-0.000296 -0.000101 -0.000092
siesta: Pressure (static): -1.15024582 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001057 -0.000217 -0.000292
-0.000218 0.001189 -0.000100
-0.000296 -0.000101 -0.000092
siesta: Pressure (total): -1.15024582 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.234 0.582 0.347 0.583 0.529 0.562 0.438 0.116 0.075
2 3.237 0.584 0.347 0.578 0.529 0.571 0.330 0.115 0.183
3 3.241 0.587 0.346 0.564 0.525 0.584 0.124 0.123 0.389
4 3.240 0.587 0.346 0.561 0.523 0.585 0.095 0.123 0.421
5 3.239 0.584 0.347 0.578 0.525 0.567 0.292 0.122 0.224
6 3.241 0.583 0.348 0.582 0.529 0.563 0.441 0.118 0.078
7 3.239 0.583 0.347 0.577 0.529 0.570 0.333 0.116 0.184
8 3.243 0.587 0.346 0.564 0.526 0.583 0.124 0.121 0.390
9 3.240 0.588 0.345 0.562 0.524 0.587 0.094 0.123 0.418
10 3.234 0.585 0.346 0.577 0.525 0.570 0.288 0.122 0.221
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.762 0.437 0.689 0.182 1.279 1.125 0.795 0.073 0.183
12 4.764 0.439 0.688 0.765 1.273 0.552 0.415 0.076 0.555
13 4.758 0.425 0.694 1.204 1.268 0.104 0.134 0.081 0.848
14 4.760 0.432 0.692 0.899 1.268 0.409 0.331 0.079 0.649
15 4.760 0.432 0.691 0.252 1.272 1.056 0.750 0.077 0.229
16 4.759 0.430 0.692 0.176 1.277 1.126 0.801 0.074 0.183
17 4.761 0.433 0.691 0.764 1.275 0.546 0.417 0.076 0.560
18 4.760 0.429 0.691 1.207 1.271 0.105 0.132 0.079 0.845
19 4.766 0.444 0.686 0.906 1.269 0.417 0.324 0.078 0.642
20 4.764 0.442 0.687 0.261 1.271 1.058 0.742 0.077 0.227
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 28
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.894 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.245844 -0.486750 1.626546
-0.493670 21.774918 0.532921
0.284322 0.093646 3.690022
outcell: Cell vector modules (Ang) : 22.310539 21.787032 3.702144
outcell: Cell angles (23,13,12) (deg): 87.2533 81.4489 92.4424
outcell: Cell volume (Ang**3) : 1775.2359
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 118.037 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.4857 -3539.5077 -3539.5077 0.0059 -5.2015
siesta: 2 -3539.4858 -3539.4856 -3539.4856 0.0019 -5.1981
siesta: 3 -3539.4857 -3539.4873 -3539.4873 0.0010 -5.1988
siesta: 4 -3539.4857 -3539.4859 -3539.4859 0.0002 -5.1999
siesta: E_KS(eV) = -3539.4857
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.025427 -0.003737 -0.076991
----------------------------------------
Max 0.291249
Res 0.111540 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.291249 constrained
Stress-tensor-Voigt (kbar): 1.56 1.76 -0.15 -0.36
-0.16 -0.48
Target enthalpy (eV/cell) -3539.4857
siesta: Stress tensor (static) (eV/Ang**3):
0.000972 -0.000222 -0.000301
-0.000222 0.001099 -0.000102
-0.000301 -0.000102 -0.000092
siesta: Pressure (static): -1.05689549 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000972 -0.000222 -0.000301
-0.000222 0.001099 -0.000102
-0.000301 -0.000102 -0.000092
siesta: Pressure (total): -1.05689549 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.234 0.582 0.347 0.583 0.529 0.562 0.438 0.116 0.075
2 3.237 0.583 0.347 0.578 0.529 0.571 0.330 0.115 0.183
3 3.241 0.586 0.347 0.563 0.526 0.584 0.124 0.122 0.389
4 3.241 0.586 0.346 0.561 0.524 0.585 0.095 0.123 0.421
5 3.239 0.584 0.347 0.578 0.525 0.567 0.293 0.122 0.224
6 3.241 0.583 0.348 0.582 0.529 0.563 0.441 0.118 0.078
7 3.239 0.583 0.348 0.577 0.529 0.570 0.333 0.116 0.184
8 3.243 0.586 0.346 0.564 0.526 0.583 0.125 0.121 0.391
9 3.240 0.587 0.346 0.562 0.524 0.587 0.094 0.123 0.418
10 3.235 0.584 0.346 0.577 0.525 0.570 0.288 0.122 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.761 0.436 0.690 0.181 1.278 1.125 0.795 0.073 0.183
12 4.763 0.438 0.688 0.764 1.273 0.552 0.416 0.076 0.555
13 4.757 0.424 0.694 1.203 1.269 0.103 0.135 0.081 0.848
14 4.760 0.432 0.692 0.899 1.269 0.409 0.331 0.079 0.649
15 4.760 0.431 0.691 0.251 1.272 1.056 0.751 0.077 0.229
16 4.759 0.429 0.693 0.175 1.277 1.126 0.801 0.074 0.183
17 4.761 0.432 0.691 0.763 1.275 0.546 0.418 0.076 0.560
18 4.759 0.428 0.692 1.206 1.271 0.104 0.133 0.079 0.846
19 4.765 0.443 0.687 0.905 1.269 0.416 0.324 0.078 0.642
20 4.764 0.441 0.687 0.260 1.272 1.058 0.743 0.077 0.227
mulliken: Qtot = 80.000
cgvc: Finished line minimization 47. Mean atomic displacement = 0.0624
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 29
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.881 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.312608 -0.531536 2.037529
-0.539219 21.745176 0.667052
0.355365 0.117056 3.680450
outcell: Cell vector modules (Ang) : 22.411750 21.762086 3.699418
outcell: Cell angles (23,13,12) (deg): 86.5756 79.3195 92.6124
outcell: Cell volume (Ang**3) : 1766.9266
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 118.551 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5105 -3539.3280 -3539.3280 0.0507 -5.2542
siesta: 2 -3539.5119 -3539.5069 -3539.5069 0.0092 -5.2481
siesta: 3 -3539.5095 -3539.5022 -3539.5022 0.0055 -5.2435
siesta: 4 -3539.5083 -3539.5068 -3539.5068 0.0008 -5.2434
siesta: E_KS(eV) = -3539.5076
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.018496 -0.003035 -0.072056
----------------------------------------
Max 0.215832
Res 0.092542 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.215832 constrained
Stress-tensor-Voigt (kbar): 2.52 2.05 -0.21 -0.32
-0.16 -0.36
Target enthalpy (eV/cell) -3539.5076
siesta: Stress tensor (static) (eV/Ang**3):
0.001575 -0.000203 -0.000215
-0.000202 0.001282 -0.000095
-0.000222 -0.000097 -0.000130
siesta: Pressure (static): -1.45630129 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001575 -0.000203 -0.000215
-0.000202 0.001282 -0.000095
-0.000222 -0.000097 -0.000130
siesta: Pressure (total): -1.45630129 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.237 0.583 0.347 0.582 0.529 0.563 0.439 0.118 0.076
2 3.237 0.584 0.347 0.576 0.529 0.573 0.327 0.116 0.185
3 3.241 0.588 0.346 0.564 0.524 0.583 0.124 0.126 0.387
4 3.238 0.588 0.346 0.561 0.521 0.585 0.094 0.125 0.418
5 3.240 0.586 0.346 0.578 0.523 0.568 0.290 0.125 0.224
6 3.239 0.583 0.347 0.581 0.528 0.563 0.441 0.119 0.078
7 3.238 0.584 0.347 0.575 0.528 0.572 0.330 0.116 0.186
8 3.240 0.588 0.346 0.564 0.524 0.583 0.124 0.123 0.389
9 3.237 0.588 0.345 0.561 0.521 0.586 0.094 0.127 0.415
10 3.233 0.586 0.345 0.577 0.523 0.570 0.285 0.125 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.763 0.441 0.687 0.188 1.279 1.122 0.789 0.072 0.184
12 4.762 0.436 0.689 0.767 1.270 0.550 0.414 0.079 0.557
13 4.759 0.426 0.693 1.205 1.263 0.110 0.133 0.085 0.844
14 4.763 0.437 0.690 0.903 1.267 0.413 0.328 0.080 0.645
15 4.760 0.432 0.690 0.257 1.268 1.055 0.747 0.080 0.230
16 4.761 0.435 0.690 0.183 1.277 1.124 0.795 0.074 0.184
17 4.760 0.431 0.691 0.766 1.272 0.544 0.416 0.078 0.562
18 4.760 0.429 0.691 1.208 1.266 0.109 0.131 0.083 0.842
19 4.767 0.445 0.685 0.908 1.265 0.421 0.323 0.082 0.638
20 4.765 0.443 0.686 0.266 1.268 1.057 0.739 0.079 0.227
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 30
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.868 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.382945 -0.578718 2.470503
-0.587206 21.713842 0.808360
0.430210 0.141718 3.670365
outcell: Cell vector modules (Ang) : 22.526308 21.736816 3.698209
outcell: Cell angles (23,13,12) (deg): 85.8685 77.0882 92.7758
outcell: Cell volume (Ang**3) : 1756.5735
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 119.401 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5226 -3539.2739 -3539.2739 0.0390 -5.2614
siesta: 2 -3539.5241 -3539.5185 -3539.5185 0.0100 -5.2705
siesta: 3 -3539.5214 -3539.5097 -3539.5097 0.0058 -5.2633
siesta: 4 -3539.5201 -3539.5181 -3539.5181 0.0010 -5.2590
siesta: 5 -3539.5201 -3539.5193 -3539.5193 0.0003 -5.2598
siesta: E_KS(eV) = -3539.5195
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.017275 0.029949 -0.022303
----------------------------------------
Max 0.487638
Res 0.170150 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.487638 constrained
Stress-tensor-Voigt (kbar): 4.02 2.67 -0.35 -0.22
-0.07 0.01
Target enthalpy (eV/cell) -3539.5195
siesta: Stress tensor (static) (eV/Ang**3):
0.002507 -0.000140 0.000015
-0.000139 0.001665 -0.000043
0.000009 -0.000045 -0.000217
siesta: Pressure (static): -2.11206336 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.002507 -0.000140 0.000015
-0.000139 0.001665 -0.000043
0.000009 -0.000045 -0.000217
siesta: Pressure (total): -2.11206336 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.238 0.584 0.346 0.581 0.528 0.563 0.440 0.120 0.076
2 3.236 0.585 0.346 0.574 0.528 0.575 0.324 0.116 0.187
3 3.240 0.589 0.346 0.564 0.522 0.582 0.124 0.129 0.385
4 3.233 0.588 0.345 0.561 0.518 0.586 0.093 0.128 0.413
5 3.239 0.587 0.345 0.578 0.520 0.569 0.287 0.128 0.224
6 3.237 0.584 0.347 0.580 0.527 0.562 0.439 0.121 0.077
7 3.236 0.584 0.347 0.572 0.528 0.573 0.327 0.117 0.188
8 3.236 0.589 0.346 0.563 0.521 0.582 0.124 0.125 0.386
9 3.232 0.588 0.346 0.561 0.518 0.585 0.093 0.131 0.411
10 3.231 0.587 0.345 0.577 0.521 0.571 0.281 0.128 0.221
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.766 0.446 0.685 0.197 1.280 1.119 0.783 0.071 0.186
12 4.762 0.435 0.689 0.772 1.266 0.549 0.410 0.082 0.558
13 4.761 0.431 0.690 1.210 1.256 0.119 0.130 0.090 0.836
14 4.766 0.443 0.686 0.908 1.265 0.419 0.324 0.082 0.639
15 4.762 0.436 0.689 0.266 1.264 1.054 0.741 0.083 0.230
16 4.764 0.441 0.687 0.192 1.277 1.121 0.787 0.073 0.186
17 4.760 0.432 0.691 0.771 1.269 0.542 0.412 0.080 0.563
18 4.763 0.434 0.688 1.212 1.259 0.118 0.129 0.088 0.835
19 4.770 0.450 0.682 0.913 1.259 0.428 0.319 0.086 0.631
20 4.767 0.447 0.683 0.275 1.263 1.057 0.734 0.083 0.226
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 31
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.874 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.351843 -0.557855 2.279048
-0.565987 21.727697 0.745875
0.397114 0.130813 3.674825
outcell: Cell vector modules (Ang) : 22.474656 21.747862 3.698533
outcell: Cell angles (23,13,12) (deg): 86.1802 78.0732 92.7056
outcell: Cell volume (Ang**3) : 1761.3539
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 118.985 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5176 -3539.5902 -3539.5902 0.0122 -5.2501
siesta: 2 -3539.5178 -3539.5168 -3539.5168 0.0044 -5.2518
siesta: 3 -3539.5173 -3539.5202 -3539.5202 0.0025 -5.2502
siesta: 4 -3539.5171 -3539.5175 -3539.5175 0.0005 -5.2491
siesta: E_KS(eV) = -3539.5171
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.016297 0.019681 -0.061267
----------------------------------------
Max 0.327819
Res 0.130138 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.327819 constrained
Stress-tensor-Voigt (kbar): 3.30 2.44 -0.28 -0.27
-0.10 -0.16
Target enthalpy (eV/cell) -3539.5171
siesta: Stress tensor (static) (eV/Ang**3):
0.002058 -0.000166 -0.000104
-0.000166 0.001520 -0.000066
-0.000102 -0.000065 -0.000175
siesta: Pressure (static): -1.81760588 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.002058 -0.000166 -0.000104
-0.000166 0.001520 -0.000066
-0.000102 -0.000065 -0.000175
siesta: Pressure (total): -1.81760588 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.237 0.584 0.347 0.581 0.528 0.563 0.439 0.119 0.076
2 3.237 0.585 0.347 0.575 0.528 0.574 0.326 0.116 0.186
3 3.240 0.588 0.346 0.564 0.522 0.582 0.124 0.127 0.386
4 3.236 0.588 0.346 0.561 0.519 0.585 0.094 0.127 0.416
5 3.239 0.586 0.345 0.578 0.521 0.569 0.289 0.126 0.224
6 3.238 0.583 0.347 0.580 0.528 0.562 0.440 0.120 0.077
7 3.238 0.584 0.347 0.573 0.528 0.573 0.329 0.117 0.187
8 3.238 0.588 0.346 0.563 0.522 0.582 0.124 0.124 0.387
9 3.235 0.588 0.345 0.561 0.519 0.586 0.093 0.129 0.413
10 3.232 0.587 0.345 0.577 0.521 0.571 0.283 0.127 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.764 0.444 0.686 0.193 1.279 1.121 0.786 0.072 0.185
12 4.762 0.435 0.689 0.770 1.268 0.550 0.412 0.080 0.558
13 4.760 0.428 0.692 1.208 1.259 0.115 0.132 0.087 0.840
14 4.764 0.440 0.688 0.906 1.266 0.416 0.326 0.081 0.642
15 4.761 0.434 0.690 0.262 1.266 1.054 0.744 0.081 0.230
16 4.763 0.438 0.688 0.188 1.277 1.122 0.791 0.073 0.185
17 4.760 0.431 0.691 0.769 1.271 0.543 0.414 0.079 0.563
18 4.761 0.432 0.690 1.210 1.262 0.114 0.130 0.086 0.839
19 4.768 0.448 0.684 0.911 1.262 0.425 0.321 0.084 0.635
20 4.766 0.445 0.685 0.271 1.265 1.057 0.736 0.081 0.227
mulliken: Qtot = 80.000
cgvc: Finished line minimization 48. Mean atomic displacement = 0.0658
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 32
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.850 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.389549 -0.602053 2.712062
-0.610915 21.672459 0.887692
0.471876 0.155545 3.665256
outcell: Cell vector modules (Ang) : 22.561242 21.699232 3.698778
outcell: Cell angles (23,13,12) (deg): 85.4719 75.8416 92.8473
outcell: Cell volume (Ang**3) : 1745.8312
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 120.368 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5434 -3539.3937 -3539.3937 0.0324 -5.2415
siesta: 2 -3539.5469 -3539.5377 -3539.5377 0.0118 -5.2668
siesta: 3 -3539.5424 -3539.5265 -3539.5265 0.0063 -5.2346
siesta: 4 -3539.5405 -3539.5380 -3539.5380 0.0011 -5.2152
siesta: 5 -3539.5405 -3539.5392 -3539.5392 0.0006 -5.2180
siesta: E_KS(eV) = -3539.5394
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.008134 0.034396 -0.000765
----------------------------------------
Max 0.245702
Res 0.118368 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.245702 constrained
Stress-tensor-Voigt (kbar): 3.53 2.28 -0.41 -0.01
-0.05 0.09
Target enthalpy (eV/cell) -3539.5394
siesta: Stress tensor (static) (eV/Ang**3):
0.002203 -0.000005 0.000064
-0.000006 0.001421 -0.000027
0.000059 -0.000029 -0.000259
siesta: Pressure (static): -1.79734374 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.002203 -0.000005 0.000064
-0.000006 0.001421 -0.000027
0.000059 -0.000029 -0.000259
siesta: Pressure (total): -1.79734374 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.236 0.583 0.347 0.579 0.527 0.562 0.440 0.121 0.077
2 3.238 0.585 0.347 0.573 0.527 0.575 0.324 0.118 0.189
3 3.238 0.589 0.346 0.564 0.521 0.581 0.124 0.131 0.383
4 3.237 0.588 0.346 0.561 0.517 0.586 0.094 0.132 0.413
5 3.237 0.587 0.345 0.577 0.519 0.570 0.286 0.129 0.224
6 3.235 0.583 0.347 0.579 0.526 0.561 0.439 0.122 0.077
7 3.239 0.585 0.347 0.571 0.528 0.575 0.326 0.118 0.190
8 3.239 0.589 0.346 0.564 0.520 0.582 0.124 0.128 0.386
9 3.232 0.587 0.346 0.561 0.517 0.585 0.093 0.133 0.409
10 3.232 0.587 0.345 0.575 0.519 0.572 0.281 0.131 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.764 0.443 0.686 0.198 1.277 1.115 0.783 0.073 0.189
12 4.760 0.432 0.691 0.773 1.262 0.546 0.410 0.085 0.561
13 4.762 0.431 0.690 1.210 1.250 0.124 0.130 0.094 0.833
14 4.767 0.444 0.685 0.911 1.261 0.420 0.321 0.085 0.639
15 4.761 0.433 0.690 0.268 1.259 1.051 0.741 0.086 0.233
16 4.764 0.442 0.687 0.196 1.276 1.117 0.784 0.074 0.188
17 4.760 0.432 0.690 0.775 1.268 0.541 0.409 0.081 0.564
18 4.762 0.433 0.689 1.212 1.253 0.122 0.129 0.092 0.833
19 4.770 0.450 0.682 0.916 1.254 0.430 0.317 0.090 0.631
20 4.766 0.444 0.685 0.277 1.258 1.055 0.733 0.086 0.229
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 33
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.826 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.427254 -0.646252 3.145077
-0.655844 21.617220 1.029509
0.546639 0.180277 3.655687
outcell: Cell vector modules (Ang) : 22.655924 21.651657 3.700724
outcell: Cell angles (23,13,12) (deg): 84.7713 73.6227 92.9729
outcell: Cell volume (Ang**3) : 1728.7194
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 122.099 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5484 -3539.3495 -3539.3495 0.0572 -5.2316
siesta: 2 -3539.5543 -3539.5417 -3539.5417 0.0133 -5.2989
siesta: 3 -3539.5478 -3539.5253 -3539.5253 0.0073 -5.2515
siesta: 4 -3539.5453 -3539.5424 -3539.5424 0.0013 -5.2149
siesta: 5 -3539.5453 -3539.5437 -3539.5437 0.0006 -5.2157
siesta: E_KS(eV) = -3539.5440
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.009494 0.013994 0.040849
----------------------------------------
Max 0.390645
Res 0.174669 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.390645 constrained
Stress-tensor-Voigt (kbar): 4.36 2.45 -0.40 0.34
0.08 0.52
Target enthalpy (eV/cell) -3539.5440
siesta: Stress tensor (static) (eV/Ang**3):
0.002724 0.000212 0.000333
0.000211 0.001528 0.000054
0.000324 0.000051 -0.000248
siesta: Pressure (static): -2.13866811 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.002724 0.000212 0.000333
0.000211 0.001528 0.000054
0.000324 0.000051 -0.000248
siesta: Pressure (total): -2.13866811 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.234 0.583 0.346 0.578 0.526 0.561 0.440 0.122 0.077
2 3.239 0.585 0.347 0.570 0.526 0.577 0.322 0.119 0.193
3 3.235 0.588 0.347 0.563 0.519 0.580 0.123 0.134 0.380
4 3.236 0.587 0.347 0.562 0.515 0.585 0.094 0.136 0.410
5 3.234 0.587 0.346 0.576 0.517 0.570 0.283 0.132 0.223
6 3.231 0.583 0.347 0.578 0.526 0.560 0.437 0.123 0.077
7 3.240 0.585 0.346 0.569 0.527 0.577 0.323 0.119 0.192
8 3.240 0.590 0.346 0.565 0.519 0.582 0.123 0.131 0.384
9 3.227 0.587 0.347 0.561 0.516 0.583 0.092 0.137 0.405
10 3.231 0.587 0.346 0.573 0.517 0.573 0.278 0.134 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.764 0.443 0.687 0.204 1.275 1.109 0.779 0.074 0.192
12 4.759 0.429 0.692 0.778 1.256 0.544 0.408 0.090 0.563
13 4.765 0.436 0.687 1.214 1.240 0.137 0.127 0.100 0.823
14 4.770 0.450 0.682 0.918 1.256 0.426 0.316 0.089 0.634
15 4.762 0.434 0.690 0.276 1.252 1.049 0.736 0.091 0.234
16 4.766 0.446 0.685 0.205 1.275 1.113 0.777 0.075 0.190
17 4.762 0.434 0.689 0.783 1.264 0.540 0.404 0.084 0.564
18 4.765 0.437 0.687 1.215 1.243 0.133 0.127 0.098 0.825
19 4.773 0.455 0.679 0.923 1.245 0.438 0.312 0.096 0.624
20 4.767 0.445 0.684 0.286 1.250 1.053 0.728 0.091 0.230
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 34
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.836 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.410709 -0.626857 2.955066
-0.636129 21.641459 0.967279
0.513832 0.169424 3.659886
outcell: Cell vector modules (Ang) : 22.613386 21.672403 3.699661
outcell: Cell angles (23,13,12) (deg): 85.0777 74.5947 92.9198
outcell: Cell volume (Ang**3) : 1736.4236
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 121.295 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5465 -3539.5942 -3539.5942 0.0103 -5.2129
siesta: 2 -3539.5472 -3539.5454 -3539.5454 0.0051 -5.2201
siesta: 3 -3539.5462 -3539.5506 -3539.5506 0.0027 -5.2149
siesta: 4 -3539.5459 -3539.5462 -3539.5462 0.0006 -5.2118
siesta: E_KS(eV) = -3539.5459
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.024712 0.027954 0.006797
----------------------------------------
Max 0.308696
Res 0.145175 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.308696 constrained
Stress-tensor-Voigt (kbar): 3.94 2.26 -0.41 0.20
0.02 0.33
Target enthalpy (eV/cell) -3539.5459
siesta: Stress tensor (static) (eV/Ang**3):
0.002457 0.000124 0.000208
0.000124 0.001412 0.000015
0.000207 0.000015 -0.000259
siesta: Pressure (static): -1.92784517 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.002457 0.000124 0.000208
0.000124 0.001412 0.000015
0.000207 0.000015 -0.000259
siesta: Pressure (total): -1.92784517 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.235 0.583 0.346 0.579 0.527 0.562 0.440 0.122 0.077
2 3.239 0.585 0.346 0.571 0.527 0.576 0.323 0.119 0.191
3 3.237 0.589 0.346 0.563 0.520 0.581 0.124 0.132 0.382
4 3.236 0.587 0.346 0.562 0.516 0.585 0.094 0.134 0.412
5 3.235 0.587 0.346 0.576 0.518 0.570 0.284 0.131 0.224
6 3.232 0.583 0.347 0.578 0.526 0.561 0.438 0.122 0.077
7 3.240 0.585 0.346 0.570 0.527 0.576 0.325 0.119 0.191
8 3.240 0.589 0.346 0.564 0.520 0.582 0.124 0.130 0.385
9 3.230 0.587 0.347 0.561 0.516 0.584 0.093 0.135 0.407
10 3.231 0.587 0.346 0.574 0.518 0.573 0.280 0.133 0.222
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.764 0.443 0.687 0.201 1.276 1.112 0.781 0.074 0.191
12 4.760 0.430 0.691 0.776 1.259 0.545 0.409 0.087 0.562
13 4.763 0.433 0.689 1.212 1.244 0.131 0.129 0.097 0.828
14 4.768 0.447 0.684 0.915 1.258 0.423 0.318 0.087 0.636
15 4.762 0.433 0.690 0.272 1.255 1.050 0.738 0.089 0.233
16 4.765 0.444 0.686 0.201 1.275 1.115 0.780 0.075 0.189
17 4.761 0.433 0.690 0.779 1.266 0.540 0.406 0.083 0.564
18 4.764 0.435 0.688 1.214 1.248 0.128 0.128 0.095 0.829
19 4.771 0.452 0.681 0.920 1.249 0.434 0.314 0.093 0.627
20 4.767 0.444 0.684 0.282 1.254 1.054 0.730 0.089 0.229
mulliken: Qtot = 80.000
cgvc: Finished line minimization 49. Mean atomic displacement = 0.0681
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 35
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.790 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.372319 -0.675246 3.388171
-0.685040 21.541261 1.110834
0.588392 0.194394 3.651544
outcell: Cell vector modules (Ang) : 22.637498 21.580759 3.703750
outcell: Cell angles (23,13,12) (deg): 84.3705 72.3622 93.0634
outcell: Cell volume (Ang**3) : 1709.4243
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 124.092 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5809 -3539.6140 -3539.6140 0.0373 -5.2051
siesta: 2 -3539.6287 -3539.5485 -3539.5485 0.0389 -5.2234
siesta: 3 -3539.5756 -3539.5777 -3539.5777 0.0148 -5.1470
siesta: 4 -3539.5701 -3539.5637 -3539.5637 0.0024 -5.1328
siesta: 5 -3539.5699 -3539.5646 -3539.5646 0.0017 -5.1330
siesta: 6 -3539.5698 -3539.5663 -3539.5663 0.0014 -5.1358
siesta: 7 -3539.5698 -3539.5668 -3539.5668 0.0012 -5.1359
siesta: 8 -3539.5698 -3539.5677 -3539.5677 0.0008 -5.1359
siesta: E_KS(eV) = -3539.5681
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.030616 0.031902 0.007629
----------------------------------------
Max 0.498050
Res 0.205178 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.498050 constrained
Stress-tensor-Voigt (kbar): 1.58 0.65 -0.56 0.22
-0.02 0.05
Target enthalpy (eV/cell) -3539.5681
siesta: Stress tensor (static) (eV/Ang**3):
0.000985 0.000138 0.000076
0.000134 0.000408 0.000002
0.000029 -0.000013 -0.000347
siesta: Pressure (static): -0.55879401 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000985 0.000138 0.000076
0.000134 0.000408 0.000002
0.000029 -0.000013 -0.000347
siesta: Pressure (total): -0.55879401 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.232 0.582 0.347 0.577 0.525 0.560 0.440 0.123 0.078
2 3.244 0.585 0.347 0.569 0.526 0.578 0.322 0.121 0.196
3 3.243 0.588 0.348 0.564 0.519 0.579 0.125 0.138 0.382
4 3.233 0.584 0.349 0.559 0.513 0.582 0.095 0.140 0.411
5 3.237 0.586 0.347 0.574 0.516 0.571 0.283 0.135 0.225
6 3.238 0.582 0.347 0.579 0.526 0.562 0.438 0.126 0.078
7 3.236 0.585 0.347 0.566 0.526 0.577 0.322 0.119 0.194
8 3.241 0.588 0.347 0.564 0.518 0.581 0.124 0.133 0.385
9 3.237 0.585 0.349 0.562 0.515 0.581 0.095 0.142 0.407
10 3.235 0.585 0.348 0.570 0.516 0.574 0.280 0.138 0.224
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.760 0.435 0.691 0.203 1.271 1.102 0.783 0.078 0.197
12 4.760 0.431 0.691 0.785 1.253 0.543 0.404 0.092 0.562
13 4.760 0.425 0.693 1.207 1.228 0.138 0.132 0.109 0.826
14 4.762 0.433 0.691 0.911 1.244 0.420 0.323 0.098 0.642
15 4.766 0.441 0.686 0.284 1.250 1.053 0.729 0.092 0.231
16 4.765 0.445 0.686 0.207 1.271 1.109 0.778 0.077 0.192
17 4.756 0.423 0.695 0.782 1.257 0.531 0.407 0.090 0.572
18 4.763 0.432 0.689 1.213 1.234 0.138 0.128 0.105 0.824
19 4.767 0.442 0.685 0.923 1.233 0.435 0.313 0.105 0.630
20 4.765 0.440 0.687 0.287 1.244 1.050 0.728 0.096 0.233
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 36
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.792 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.373526 -0.673725 3.374553
-0.683503 21.544411 1.106321
0.586047 0.193608 3.651806
outcell: Cell vector modules (Ang) : 22.636612 21.583623 3.703596
outcell: Cell angles (23,13,12) (deg): 84.3927 72.4323 93.0592
outcell: Cell volume (Ang**3) : 1710.2953
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 123.998 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5699 -3539.5649 -3539.5649 0.0095 -5.1368
siesta: 2 -3539.5699 -3539.5698 -3539.5698 0.0011 -5.1379
siesta: 3 -3539.5699 -3539.5691 -3539.5691 0.0014 -5.1376
siesta: 4 -3539.5699 -3539.5698 -3539.5698 0.0002 -5.1376
siesta: E_KS(eV) = -3539.5698
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.036300 0.031485 0.015470
----------------------------------------
Max 0.476110
Res 0.197712 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.476110 constrained
Stress-tensor-Voigt (kbar): 1.60 0.66 -0.54 0.22
0.00 0.12
Target enthalpy (eV/cell) -3539.5698
siesta: Stress tensor (static) (eV/Ang**3):
0.000998 0.000134 0.000077
0.000134 0.000411 0.000002
0.000077 0.000002 -0.000337
siesta: Pressure (static): -0.57220357 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000998 0.000134 0.000077
0.000134 0.000411 0.000002
0.000077 0.000002 -0.000337
siesta: Pressure (total): -0.57220357 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.232 0.582 0.347 0.577 0.525 0.560 0.440 0.123 0.078
2 3.244 0.585 0.346 0.569 0.526 0.578 0.322 0.121 0.195
3 3.242 0.588 0.348 0.564 0.519 0.579 0.125 0.138 0.382
4 3.233 0.585 0.349 0.559 0.513 0.582 0.095 0.139 0.411
5 3.236 0.586 0.347 0.574 0.516 0.571 0.283 0.135 0.225
6 3.237 0.582 0.347 0.579 0.526 0.562 0.438 0.126 0.078
7 3.237 0.585 0.347 0.566 0.527 0.577 0.322 0.119 0.194
8 3.241 0.589 0.347 0.564 0.518 0.581 0.124 0.133 0.385
9 3.237 0.585 0.349 0.562 0.515 0.581 0.095 0.142 0.407
10 3.234 0.585 0.347 0.570 0.516 0.574 0.280 0.138 0.224
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.760 0.435 0.691 0.203 1.271 1.103 0.783 0.077 0.197
12 4.760 0.431 0.691 0.784 1.253 0.543 0.404 0.092 0.562
13 4.760 0.426 0.693 1.208 1.229 0.138 0.132 0.108 0.826
14 4.762 0.434 0.691 0.911 1.245 0.420 0.323 0.097 0.641
15 4.766 0.441 0.686 0.284 1.250 1.053 0.729 0.092 0.231
16 4.765 0.445 0.686 0.207 1.271 1.109 0.778 0.077 0.192
17 4.757 0.423 0.695 0.782 1.257 0.532 0.406 0.089 0.572
18 4.763 0.432 0.689 1.213 1.234 0.138 0.128 0.105 0.824
19 4.767 0.443 0.685 0.923 1.234 0.435 0.313 0.104 0.630
20 4.765 0.441 0.687 0.287 1.244 1.050 0.728 0.096 0.233
mulliken: Qtot = 80.000
cgvc: Finished line minimization 50. Mean atomic displacement = 0.0659
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 37
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.744 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.312144 -0.723176 3.786324
-0.733360 21.438546 1.243402
0.656846 0.217424 3.645271
outcell: Cell vector modules (Ang) : 22.642681 21.487092 3.710353
outcell: Cell angles (23,13,12) (deg): 83.7264 70.3142 93.2000
outcell: Cell volume (Ang**3) : 1681.2005
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.244 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5818 -3539.6344 -3539.6344 0.0562 -5.1585
siesta: 2 -3539.6636 -3539.5312 -3539.5312 0.0435 -3.9749
siesta: 3 -3539.5719 -3539.5840 -3539.5840 0.0215 -5.1451
siesta: 4 -3539.5659 -3539.5576 -3539.5576 0.0036 -5.1069
siesta: 5 -3539.5657 -3539.5582 -3539.5582 0.0023 -5.1042
siesta: 6 -3539.5656 -3539.5609 -3539.5609 0.0012 -5.1035
siesta: 7 -3539.5656 -3539.5616 -3539.5616 0.0011 -5.1041
siesta: 8 -3539.5656 -3539.5632 -3539.5632 0.0006 -5.1054
siesta: E_KS(eV) = -3539.5636
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.070109 0.083493 -0.015254
----------------------------------------
Max 0.605861
Res 0.181047 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.605861 constrained
Stress-tensor-Voigt (kbar): -1.00 -1.02 -0.83 -0.04
-0.11 -0.36
Target enthalpy (eV/cell) -3539.5636
siesta: Stress tensor (static) (eV/Ang**3):
-0.000621 -0.000020 -0.000182
-0.000024 -0.000637 -0.000057
-0.000224 -0.000070 -0.000518
siesta: Pressure (static): 0.94838754 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000621 -0.000020 -0.000182
-0.000024 -0.000637 -0.000057
-0.000224 -0.000070 -0.000518
siesta: Pressure (total): 0.94838754 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.237 0.580 0.347 0.579 0.525 0.561 0.440 0.126 0.079
2 3.241 0.584 0.347 0.565 0.525 0.579 0.321 0.122 0.198
3 3.241 0.586 0.350 0.563 0.518 0.578 0.126 0.141 0.380
4 3.245 0.582 0.351 0.562 0.513 0.582 0.097 0.146 0.411
5 3.239 0.584 0.348 0.572 0.515 0.572 0.282 0.139 0.226
6 3.232 0.581 0.347 0.577 0.526 0.560 0.436 0.127 0.078
7 3.241 0.584 0.347 0.564 0.527 0.580 0.321 0.121 0.197
8 3.245 0.587 0.349 0.564 0.517 0.581 0.124 0.138 0.384
9 3.235 0.580 0.353 0.561 0.513 0.578 0.097 0.148 0.405
10 3.237 0.583 0.350 0.566 0.515 0.574 0.279 0.143 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.763 0.439 0.690 0.210 1.269 1.100 0.778 0.078 0.198
12 4.753 0.416 0.699 0.786 1.240 0.531 0.406 0.102 0.574
13 4.758 0.421 0.696 1.205 1.213 0.149 0.134 0.119 0.822
14 4.762 0.432 0.691 0.916 1.233 0.424 0.319 0.106 0.639
15 4.762 0.433 0.691 0.287 1.240 1.048 0.729 0.100 0.235
16 4.766 0.447 0.686 0.214 1.267 1.103 0.773 0.080 0.196
17 4.758 0.426 0.693 0.793 1.252 0.529 0.399 0.093 0.572
18 4.758 0.421 0.696 1.205 1.216 0.145 0.133 0.118 0.824
19 4.759 0.426 0.694 0.919 1.213 0.433 0.319 0.120 0.635
20 4.766 0.441 0.686 0.295 1.237 1.050 0.724 0.101 0.232
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 38
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.757 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.328825 -0.709737 3.674423
-0.719811 21.467316 1.206149
0.637606 0.210952 3.647047
outcell: Cell vector modules (Ang) : 22.640264 21.513218 3.708368
outcell: Cell angles (23,13,12) (deg): 83.9066 70.8889 93.1633
outcell: Cell volume (Ang**3) : 1689.2324
InitMesh: MESH = 144 x 144 x 24 = 497664
InitMesh: Mesh cutoff (required, used) = 100.000 126.387 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5862 -3539.5407 -3539.5407 0.0159 -5.1110
siesta: 2 -3539.5928 -3539.5823 -3539.5823 0.0129 -5.1312
siesta: 3 -3539.5854 -3539.5661 -3539.5661 0.0066 -5.1071
siesta: 4 -3539.5850 -3539.5828 -3539.5828 0.0008 -5.1074
siesta: E_KS(eV) = -3539.5837
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.033517 -0.000590 -0.016408
----------------------------------------
Max 0.320709
Res 0.113595 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.320709 constrained
Stress-tensor-Voigt (kbar): -0.55 -0.60 -0.70 0.00
-0.07 -0.22
Target enthalpy (eV/cell) -3539.5837
siesta: Stress tensor (static) (eV/Ang**3):
-0.000344 0.000004 -0.000119
0.000001 -0.000373 -0.000041
-0.000138 -0.000046 -0.000435
siesta: Pressure (static): 0.61518236 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000344 0.000004 -0.000119
0.000001 -0.000373 -0.000041
-0.000138 -0.000046 -0.000435
siesta: Pressure (total): 0.61518236 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.236 0.581 0.347 0.578 0.525 0.561 0.441 0.125 0.079
2 3.242 0.585 0.347 0.565 0.526 0.579 0.321 0.122 0.197
3 3.242 0.587 0.349 0.563 0.518 0.578 0.125 0.140 0.381
4 3.242 0.583 0.351 0.561 0.513 0.582 0.097 0.144 0.411
5 3.238 0.585 0.348 0.572 0.515 0.571 0.283 0.138 0.226
6 3.234 0.582 0.347 0.577 0.526 0.561 0.437 0.126 0.078
7 3.240 0.584 0.347 0.565 0.527 0.579 0.321 0.121 0.196
8 3.244 0.587 0.348 0.564 0.517 0.581 0.124 0.136 0.385
9 3.236 0.583 0.352 0.561 0.514 0.578 0.097 0.146 0.406
10 3.236 0.584 0.349 0.567 0.516 0.574 0.279 0.142 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.762 0.438 0.690 0.208 1.270 1.101 0.779 0.078 0.198
12 4.756 0.420 0.697 0.786 1.244 0.535 0.405 0.099 0.571
13 4.759 0.423 0.695 1.206 1.218 0.146 0.133 0.116 0.823
14 4.762 0.433 0.691 0.915 1.237 0.423 0.321 0.103 0.640
15 4.763 0.435 0.689 0.286 1.243 1.049 0.730 0.097 0.234
16 4.766 0.446 0.686 0.213 1.268 1.104 0.774 0.079 0.195
17 4.758 0.425 0.694 0.790 1.253 0.530 0.401 0.092 0.572
18 4.759 0.424 0.694 1.207 1.221 0.143 0.132 0.114 0.824
19 4.761 0.430 0.692 0.920 1.219 0.433 0.317 0.115 0.634
20 4.766 0.441 0.686 0.292 1.239 1.050 0.725 0.100 0.233
mulliken: Qtot = 80.000
cgvc: Finished line minimization 51. Mean atomic displacement = 0.0480
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 39
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.730 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.298768 -0.745168 3.973118
-0.755523 21.406694 1.305602
0.688957 0.228231 3.645364
outcell: Cell vector modules (Ang) : 22.662215 21.459776 3.716911
outcell: Cell angles (23,13,12) (deg): 83.4313 69.3713 93.2548
outcell: Cell volume (Ang**3) : 1671.4394
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.729 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5750 -3539.5236 -3539.5236 0.0290 -5.1998
siesta: 2 -3539.6262 -3539.5432 -3539.5432 0.0451 -3.9937
siesta: 3 -3539.5684 -3539.5429 -3539.5429 0.0116 -5.2486
siesta: 4 -3539.5650 -3539.5574 -3539.5574 0.0022 -5.2281
siesta: 5 -3539.5649 -3539.5587 -3539.5587 0.0015 -5.2241
siesta: 6 -3539.5648 -3539.5614 -3539.5614 0.0007 -5.2186
siesta: E_KS(eV) = -3539.5625
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.086014 0.075821 0.012269
----------------------------------------
Max 0.838356
Res 0.268560 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.838356 constrained
Stress-tensor-Voigt (kbar): -1.19 -0.64 -0.81 -0.07
-0.05 -0.33
Target enthalpy (eV/cell) -3539.5625
siesta: Stress tensor (static) (eV/Ang**3):
-0.000744 -0.000042 -0.000195
-0.000041 -0.000399 -0.000028
-0.000206 -0.000031 -0.000505
siesta: Pressure (static): 0.87957392 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000744 -0.000042 -0.000195
-0.000041 -0.000399 -0.000028
-0.000206 -0.000031 -0.000505
siesta: Pressure (total): 0.87957392 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.234 0.581 0.347 0.579 0.526 0.561 0.438 0.125 0.078
2 3.243 0.585 0.346 0.565 0.527 0.582 0.318 0.121 0.198
3 3.248 0.585 0.350 0.565 0.519 0.579 0.126 0.144 0.379
4 3.234 0.580 0.353 0.560 0.512 0.580 0.096 0.146 0.407
5 3.236 0.582 0.350 0.569 0.513 0.571 0.282 0.141 0.227
6 3.229 0.581 0.348 0.577 0.525 0.559 0.435 0.127 0.078
7 3.239 0.584 0.347 0.562 0.527 0.580 0.319 0.121 0.197
8 3.242 0.586 0.349 0.564 0.517 0.582 0.124 0.138 0.382
9 3.244 0.580 0.354 0.564 0.514 0.579 0.097 0.152 0.404
10 3.238 0.581 0.351 0.565 0.516 0.576 0.278 0.145 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.768 0.450 0.684 0.218 1.272 1.103 0.769 0.077 0.195
12 4.758 0.425 0.694 0.797 1.240 0.533 0.397 0.102 0.570
13 4.756 0.419 0.698 1.200 1.205 0.154 0.136 0.124 0.819
14 4.760 0.431 0.693 0.916 1.226 0.426 0.320 0.110 0.638
15 4.760 0.430 0.693 0.287 1.235 1.046 0.731 0.103 0.236
16 4.770 0.457 0.681 0.222 1.267 1.104 0.764 0.079 0.195
17 4.757 0.424 0.695 0.798 1.247 0.523 0.396 0.096 0.578
18 4.760 0.425 0.695 1.206 1.211 0.153 0.132 0.120 0.818
19 4.762 0.430 0.692 0.927 1.208 0.438 0.313 0.123 0.630
20 4.762 0.434 0.691 0.292 1.231 1.046 0.727 0.106 0.236
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 40
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.744 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.315095 -0.725922 3.810868
-0.736124 21.439624 1.251580
0.661064 0.218845 3.646278
outcell: Cell vector modules (Ang) : 22.649793 21.488736 3.712175
outcell: Cell angles (23,13,12) (deg): 83.6888 70.1948 93.2061
outcell: Cell volume (Ang**3) : 1681.1922
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.257 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5760 -3539.5553 -3539.5553 0.0387 -5.1678
siesta: 2 -3539.5919 -3539.5662 -3539.5662 0.0243 -5.2130
siesta: 3 -3539.5739 -3539.5641 -3539.5641 0.0158 -5.1421
siesta: 4 -3539.5729 -3539.5704 -3539.5704 0.0013 -5.1421
siesta: 5 -3539.5728 -3539.5710 -3539.5710 0.0009 -5.1434
siesta: E_KS(eV) = -3539.5718
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.081245 0.068316 0.008521
----------------------------------------
Max 0.337848
Res 0.109591 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.337848 constrained
Stress-tensor-Voigt (kbar): -0.75 -0.63 -0.78 -0.05
-0.08 -0.27
Target enthalpy (eV/cell) -3539.5718
siesta: Stress tensor (static) (eV/Ang**3):
-0.000471 -0.000027 -0.000159
-0.000029 -0.000392 -0.000047
-0.000169 -0.000049 -0.000486
siesta: Pressure (static): 0.72046411 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000471 -0.000027 -0.000159
-0.000029 -0.000392 -0.000047
-0.000169 -0.000049 -0.000486
siesta: Pressure (total): 0.72046411 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.235 0.580 0.347 0.580 0.526 0.561 0.439 0.125 0.078
2 3.243 0.585 0.347 0.565 0.526 0.580 0.320 0.122 0.197
3 3.244 0.586 0.350 0.564 0.518 0.579 0.126 0.142 0.380
4 3.238 0.582 0.352 0.561 0.512 0.581 0.096 0.145 0.409
5 3.237 0.584 0.349 0.571 0.514 0.571 0.282 0.140 0.226
6 3.232 0.581 0.347 0.578 0.526 0.560 0.436 0.127 0.078
7 3.239 0.584 0.347 0.564 0.527 0.580 0.320 0.121 0.197
8 3.243 0.587 0.349 0.564 0.517 0.582 0.124 0.137 0.383
9 3.239 0.581 0.353 0.562 0.514 0.579 0.097 0.149 0.405
10 3.237 0.583 0.350 0.566 0.516 0.575 0.278 0.143 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.764 0.443 0.688 0.212 1.270 1.102 0.775 0.078 0.197
12 4.757 0.422 0.696 0.790 1.242 0.534 0.402 0.101 0.571
13 4.758 0.421 0.697 1.203 1.212 0.149 0.135 0.120 0.821
14 4.762 0.432 0.692 0.915 1.232 0.424 0.320 0.106 0.639
15 4.762 0.433 0.691 0.287 1.239 1.048 0.730 0.100 0.235
16 4.767 0.451 0.684 0.216 1.268 1.104 0.770 0.079 0.195
17 4.757 0.424 0.694 0.794 1.251 0.526 0.399 0.094 0.575
18 4.760 0.424 0.695 1.207 1.217 0.147 0.132 0.117 0.821
19 4.762 0.430 0.692 0.923 1.214 0.436 0.316 0.119 0.632
20 4.764 0.438 0.688 0.292 1.236 1.049 0.726 0.102 0.234
mulliken: Qtot = 80.000
cgvc: Finished line minimization 52. Mean atomic displacement = 0.0219
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 41
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.736 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.310620 -0.741245 3.947335
-0.751580 21.420021 1.296875
0.684526 0.226717 3.647112
outcell: Cell vector modules (Ang) : 22.669244 21.472402 3.717715
outcell: Cell angles (23,13,12) (deg): 83.4748 69.5103 93.2418
outcell: Cell volume (Ang**3) : 1675.1326
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.573 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5802 -3539.5213 -3539.5213 0.0249 -5.2173
siesta: 2 -3539.5878 -3539.5742 -3539.5742 0.0164 -5.3010
siesta: 3 -3539.5791 -3539.5591 -3539.5591 0.0078 -5.2348
siesta: 4 -3539.5781 -3539.5752 -3539.5752 0.0011 -5.2224
siesta: 5 -3539.5780 -3539.5764 -3539.5764 0.0006 -5.2184
siesta: E_KS(eV) = -3539.5768
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.087407 0.069777 0.013659
----------------------------------------
Max 0.222957
Res 0.086757 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.222957 constrained
Stress-tensor-Voigt (kbar): -0.60 -0.15 -0.77 -0.12
-0.03 -0.14
Target enthalpy (eV/cell) -3539.5768
siesta: Stress tensor (static) (eV/Ang**3):
-0.000373 -0.000073 -0.000097
-0.000074 -0.000095 -0.000022
-0.000089 -0.000019 -0.000479
siesta: Pressure (static): 0.50563252 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000373 -0.000073 -0.000097
-0.000074 -0.000095 -0.000022
-0.000089 -0.000019 -0.000479
siesta: Pressure (total): 0.50563252 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.580 0.347 0.579 0.525 0.560 0.437 0.124 0.078
2 3.240 0.585 0.347 0.564 0.527 0.581 0.318 0.121 0.198
3 3.244 0.586 0.350 0.565 0.519 0.579 0.125 0.143 0.379
4 3.237 0.581 0.352 0.561 0.513 0.581 0.096 0.146 0.407
5 3.237 0.583 0.349 0.571 0.515 0.573 0.281 0.140 0.225
6 3.232 0.581 0.347 0.578 0.527 0.561 0.435 0.126 0.077
7 3.238 0.584 0.346 0.563 0.528 0.580 0.318 0.120 0.197
8 3.243 0.586 0.349 0.565 0.517 0.582 0.123 0.138 0.382
9 3.238 0.580 0.354 0.562 0.514 0.579 0.097 0.150 0.403
10 3.237 0.581 0.351 0.564 0.516 0.575 0.278 0.145 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.767 0.449 0.685 0.216 1.271 1.103 0.770 0.077 0.196
12 4.757 0.424 0.695 0.796 1.239 0.531 0.398 0.102 0.572
13 4.759 0.423 0.696 1.203 1.209 0.156 0.134 0.121 0.817
14 4.763 0.434 0.691 0.918 1.229 0.428 0.318 0.109 0.636
15 4.764 0.436 0.689 0.290 1.239 1.049 0.727 0.100 0.234
16 4.771 0.458 0.681 0.221 1.269 1.106 0.765 0.078 0.193
17 4.757 0.424 0.695 0.798 1.248 0.524 0.397 0.096 0.576
18 4.761 0.427 0.694 1.206 1.213 0.153 0.132 0.119 0.817
19 4.761 0.430 0.692 0.926 1.208 0.437 0.314 0.123 0.632
20 4.764 0.438 0.689 0.294 1.233 1.047 0.724 0.104 0.235
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 42
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.723 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.303459 -0.765762 4.165683
-0.776310 21.388657 1.369347
0.722067 0.239311 3.648448
outcell: Cell vector modules (Ang) : 22.702061 21.446501 3.726905
outcell: Cell angles (23,13,12) (deg): 83.1350 68.4195 93.2955
outcell: Cell volume (Ang**3) : 1665.1156
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.096 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5718 -3539.4519 -3539.4519 0.0308 -5.3380
siesta: 2 -3539.5925 -3539.5565 -3539.5565 0.0267 -4.1520
siesta: 3 -3539.5692 -3539.5266 -3539.5266 0.0096 -5.4105
siesta: 4 -3539.5666 -3539.5600 -3539.5600 0.0018 -5.3859
siesta: 5 -3539.5665 -3539.5623 -3539.5623 0.0010 -5.3781
siesta: 6 -3539.5665 -3539.5637 -3539.5637 0.0008 -5.3729
siesta: E_KS(eV) = -3539.5640
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.127347 0.080974 0.001466
----------------------------------------
Max 0.563211
Res 0.253403 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.563211 constrained
Stress-tensor-Voigt (kbar): -0.23 0.71 -0.79 -0.26
0.05 0.09
Target enthalpy (eV/cell) -3539.5640
siesta: Stress tensor (static) (eV/Ang**3):
-0.000143 -0.000161 0.000033
-0.000161 0.000442 0.000022
0.000056 0.000030 -0.000490
siesta: Pressure (static): 0.10233936 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000143 -0.000161 0.000033
-0.000161 0.000442 0.000022
0.000056 0.000030 -0.000490
siesta: Pressure (total): 0.10233936 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.222 0.579 0.347 0.579 0.525 0.558 0.434 0.123 0.076
2 3.235 0.584 0.347 0.561 0.527 0.581 0.316 0.120 0.198
3 3.244 0.585 0.350 0.565 0.520 0.580 0.125 0.144 0.376
4 3.235 0.579 0.353 0.562 0.514 0.582 0.094 0.146 0.403
5 3.238 0.583 0.350 0.570 0.516 0.575 0.280 0.142 0.224
6 3.233 0.582 0.346 0.578 0.528 0.562 0.433 0.126 0.076
7 3.236 0.585 0.346 0.563 0.529 0.581 0.315 0.120 0.198
8 3.244 0.585 0.350 0.566 0.518 0.582 0.122 0.140 0.381
9 3.235 0.578 0.355 0.562 0.515 0.579 0.096 0.151 0.399
10 3.236 0.579 0.353 0.561 0.516 0.576 0.278 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.461 0.680 0.224 1.270 1.104 0.762 0.077 0.194
12 4.759 0.427 0.694 0.805 1.235 0.528 0.392 0.105 0.573
13 4.761 0.428 0.694 1.202 1.204 0.165 0.134 0.125 0.809
14 4.765 0.439 0.688 0.923 1.224 0.434 0.315 0.112 0.631
15 4.766 0.441 0.687 0.294 1.237 1.051 0.722 0.101 0.232
16 4.776 0.470 0.675 0.230 1.269 1.108 0.757 0.077 0.189
17 4.758 0.424 0.695 0.804 1.244 0.520 0.394 0.099 0.578
18 4.762 0.431 0.692 1.205 1.207 0.163 0.132 0.123 0.809
19 4.761 0.430 0.692 0.931 1.199 0.439 0.310 0.129 0.630
20 4.764 0.439 0.689 0.296 1.229 1.045 0.722 0.107 0.237
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 43
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.735 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.310054 -0.743181 3.964576
-0.753533 21.417545 1.302597
0.687491 0.227711 3.647218
outcell: Cell vector modules (Ang) : 22.671760 21.470347 3.718426
outcell: Cell angles (23,13,12) (deg): 83.4479 69.4240 93.2462
outcell: Cell volume (Ang**3) : 1674.3560
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.614 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5825 -3539.6289 -3539.6289 0.0378 -5.2867
siesta: 2 -3539.5982 -3539.5702 -3539.5702 0.0234 -5.2933
siesta: 3 -3539.5798 -3539.5937 -3539.5937 0.0132 -5.2277
siesta: 4 -3539.5782 -3539.5773 -3539.5773 0.0016 -5.2227
siesta: 5 -3539.5780 -3539.5771 -3539.5771 0.0008 -5.2273
siesta: E_KS(eV) = -3539.5771
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.091826 0.070744 0.006831
----------------------------------------
Max 0.244129
Res 0.094655 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.244129 constrained
Stress-tensor-Voigt (kbar): -0.58 -0.03 -0.79 -0.14
-0.03 -0.18
Target enthalpy (eV/cell) -3539.5771
siesta: Stress tensor (static) (eV/Ang**3):
-0.000364 -0.000088 -0.000094
-0.000088 -0.000019 -0.000015
-0.000110 -0.000021 -0.000491
siesta: Pressure (static): 0.46665892 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000364 -0.000088 -0.000094
-0.000088 -0.000019 -0.000015
-0.000110 -0.000021 -0.000491
siesta: Pressure (total): 0.46665892 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.580 0.347 0.579 0.525 0.560 0.437 0.124 0.078
2 3.239 0.584 0.347 0.564 0.527 0.581 0.318 0.121 0.198
3 3.244 0.585 0.350 0.565 0.519 0.579 0.125 0.143 0.378
4 3.237 0.581 0.353 0.561 0.513 0.581 0.096 0.146 0.407
5 3.238 0.583 0.349 0.570 0.515 0.573 0.281 0.141 0.225
6 3.232 0.581 0.347 0.578 0.527 0.561 0.435 0.127 0.078
7 3.238 0.584 0.347 0.563 0.528 0.580 0.318 0.120 0.197
8 3.243 0.586 0.349 0.565 0.517 0.582 0.123 0.138 0.382
9 3.238 0.580 0.354 0.562 0.514 0.579 0.097 0.150 0.402
10 3.237 0.581 0.351 0.564 0.516 0.575 0.278 0.145 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.767 0.450 0.685 0.216 1.270 1.102 0.770 0.077 0.196
12 4.757 0.424 0.695 0.797 1.239 0.531 0.397 0.102 0.572
13 4.759 0.424 0.696 1.203 1.209 0.156 0.134 0.122 0.816
14 4.763 0.434 0.691 0.918 1.228 0.428 0.318 0.109 0.636
15 4.764 0.436 0.689 0.290 1.238 1.049 0.726 0.101 0.234
16 4.771 0.458 0.681 0.221 1.268 1.105 0.765 0.079 0.193
17 4.757 0.424 0.695 0.798 1.248 0.523 0.397 0.096 0.576
18 4.761 0.427 0.694 1.206 1.213 0.154 0.132 0.119 0.816
19 4.761 0.430 0.692 0.927 1.208 0.437 0.313 0.123 0.632
20 4.764 0.438 0.689 0.294 1.233 1.047 0.724 0.104 0.235
mulliken: Qtot = 80.000
cgvc: Finished line minimization 53. Mean atomic displacement = 0.0247
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 44
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.727 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.316454 -0.757023 4.115398
-0.767584 21.396918 1.352145
0.713416 0.236319 3.650723
outcell: Cell vector modules (Ang) : 22.705367 21.453335 3.727276
outcell: Cell angles (23,13,12) (deg): 83.2164 68.6822 93.2674
outcell: Cell volume (Ang**3) : 1669.6823
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.956 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5818 -3539.4781 -3539.4781 0.0365 -5.3381
siesta: 2 -3539.6001 -3539.5663 -3539.5663 0.0270 -4.1048
siesta: 3 -3539.5781 -3539.5376 -3539.5376 0.0136 -5.3681
siesta: 4 -3539.5764 -3539.5698 -3539.5698 0.0016 -5.3478
siesta: 5 -3539.5763 -3539.5720 -3539.5720 0.0009 -5.3422
siesta: E_KS(eV) = -3539.5738
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.094360 0.096602 0.016867
----------------------------------------
Max 0.500716
Res 0.171363 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.500716 constrained
Stress-tensor-Voigt (kbar): 0.33 0.41 -0.68 -0.18
0.02 0.20
Target enthalpy (eV/cell) -3539.5738
siesta: Stress tensor (static) (eV/Ang**3):
0.000206 -0.000115 0.000118
-0.000115 0.000258 0.000008
0.000128 0.000012 -0.000422
siesta: Pressure (static): -0.02211047 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000206 -0.000115 0.000118
-0.000115 0.000258 0.000008
0.000128 0.000012 -0.000422
siesta: Pressure (total): -0.02211047 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.233 0.581 0.346 0.581 0.528 0.562 0.435 0.124 0.076
2 3.238 0.585 0.346 0.562 0.528 0.582 0.316 0.120 0.198
3 3.238 0.585 0.350 0.565 0.520 0.579 0.123 0.142 0.374
4 3.239 0.580 0.353 0.562 0.514 0.583 0.095 0.147 0.404
5 3.233 0.582 0.350 0.569 0.515 0.573 0.279 0.140 0.223
6 3.229 0.581 0.347 0.577 0.526 0.560 0.434 0.127 0.078
7 3.234 0.584 0.347 0.561 0.527 0.580 0.317 0.120 0.198
8 3.243 0.585 0.350 0.565 0.517 0.582 0.123 0.140 0.381
9 3.232 0.578 0.355 0.562 0.514 0.578 0.095 0.150 0.399
10 3.238 0.581 0.351 0.564 0.517 0.577 0.276 0.146 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.458 0.681 0.221 1.271 1.106 0.765 0.077 0.192
12 4.758 0.425 0.695 0.802 1.237 0.528 0.395 0.104 0.572
13 4.763 0.432 0.692 1.205 1.208 0.166 0.132 0.122 0.807
14 4.764 0.437 0.689 0.923 1.224 0.431 0.314 0.112 0.634
15 4.766 0.442 0.687 0.294 1.238 1.051 0.722 0.100 0.232
16 4.770 0.458 0.681 0.222 1.265 1.103 0.765 0.081 0.194
17 4.759 0.427 0.693 0.806 1.246 0.520 0.392 0.097 0.578
18 4.762 0.430 0.693 1.204 1.209 0.160 0.132 0.122 0.811
19 4.760 0.428 0.694 0.928 1.200 0.439 0.314 0.128 0.630
20 4.771 0.451 0.682 0.303 1.236 1.053 0.714 0.102 0.229
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 45
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.731 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.313169 -0.749918 4.037979
-0.760372 21.407506 1.326711
0.700108 0.231900 3.648924
outcell: Cell vector modules (Ang) : 22.687996 21.462051 3.722711
outcell: Cell angles (23,13,12) (deg): 83.3350 69.0625 93.2568
outcell: Cell volume (Ang**3) : 1672.1052
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.779 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5819 -3539.6167 -3539.6167 0.0377 -5.2979
siesta: 2 -3539.5864 -3539.5781 -3539.5781 0.0136 -5.3125
siesta: 3 -3539.5810 -3539.5929 -3539.5929 0.0136 -5.2759
siesta: 4 -3539.5806 -3539.5813 -3539.5813 0.0016 -5.2721
siesta: 5 -3539.5805 -3539.5806 -3539.5806 0.0006 -5.2732
siesta: E_KS(eV) = -3539.5805
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.088966 0.082739 0.007444
----------------------------------------
Max 0.173665
Res 0.065078 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.173665 constrained
Stress-tensor-Voigt (kbar): -0.13 0.19 -0.71 -0.14
0.00 0.00
Target enthalpy (eV/cell) -3539.5805
siesta: Stress tensor (static) (eV/Ang**3):
-0.000081 -0.000087 0.000005
-0.000087 0.000122 0.000001
-0.000002 -0.000001 -0.000444
siesta: Pressure (static): 0.21533214 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000081 -0.000087 0.000005
-0.000087 0.000122 0.000001
-0.000002 -0.000001 -0.000444
siesta: Pressure (total): 0.21533214 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.231 0.580 0.347 0.580 0.526 0.561 0.436 0.124 0.077
2 3.239 0.585 0.347 0.563 0.527 0.581 0.317 0.121 0.198
3 3.242 0.585 0.350 0.565 0.519 0.579 0.124 0.143 0.376
4 3.238 0.580 0.353 0.562 0.513 0.582 0.096 0.146 0.406
5 3.236 0.583 0.350 0.570 0.515 0.573 0.280 0.140 0.224
6 3.231 0.581 0.347 0.577 0.527 0.560 0.434 0.127 0.077
7 3.236 0.584 0.347 0.562 0.528 0.580 0.318 0.120 0.198
8 3.243 0.586 0.349 0.565 0.517 0.582 0.123 0.139 0.382
9 3.235 0.579 0.354 0.562 0.514 0.579 0.096 0.150 0.401
10 3.237 0.581 0.352 0.564 0.516 0.576 0.277 0.145 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.769 0.454 0.683 0.218 1.270 1.104 0.768 0.077 0.194
12 4.758 0.424 0.695 0.799 1.238 0.530 0.397 0.103 0.572
13 4.761 0.428 0.694 1.204 1.208 0.161 0.133 0.122 0.812
14 4.763 0.436 0.690 0.921 1.226 0.429 0.316 0.110 0.635
15 4.765 0.439 0.688 0.292 1.238 1.050 0.724 0.101 0.233
16 4.770 0.458 0.681 0.222 1.267 1.105 0.765 0.079 0.193
17 4.758 0.425 0.694 0.802 1.247 0.522 0.394 0.097 0.577
18 4.761 0.428 0.693 1.205 1.211 0.157 0.132 0.121 0.814
19 4.761 0.429 0.693 0.927 1.204 0.438 0.314 0.126 0.631
20 4.767 0.444 0.686 0.298 1.234 1.050 0.720 0.103 0.233
mulliken: Qtot = 80.000
cgvc: Finished line minimization 54. Mean atomic displacement = 0.0120
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 46
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.726 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.318163 -0.754003 4.107179
-0.764585 21.394910 1.349459
0.711982 0.235845 3.652486
outcell: Cell vector modules (Ang) : 22.705459 21.451056 3.728698
outcell: Cell angles (23,13,12) (deg): 83.2289 68.7289 93.2548
outcell: Cell volume (Ang**3) : 1670.8064
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.962 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5833 -3539.5515 -3539.5515 0.0370 -5.3070
siesta: 2 -3539.5877 -3539.5804 -3539.5804 0.0116 -5.3440
siesta: 3 -3539.5830 -3539.5735 -3539.5735 0.0098 -5.3161
siesta: 4 -3539.5823 -3539.5810 -3539.5810 0.0006 -5.3112
siesta: E_KS(eV) = -3539.5816
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.099033 0.089896 0.010053
----------------------------------------
Max 0.179050
Res 0.066901 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.179050 constrained
Stress-tensor-Voigt (kbar): 0.17 0.35 -0.67 0.08
0.07 0.14
Target enthalpy (eV/cell) -3539.5816
siesta: Stress tensor (static) (eV/Ang**3):
0.000103 0.000050 0.000087
0.000051 0.000221 0.000045
0.000089 0.000046 -0.000421
siesta: Pressure (static): 0.05175087 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000103 0.000050 0.000087
0.000051 0.000221 0.000045
0.000089 0.000046 -0.000421
siesta: Pressure (total): 0.05175087 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.580 0.346 0.580 0.526 0.561 0.436 0.124 0.077
2 3.239 0.585 0.346 0.562 0.528 0.582 0.317 0.121 0.198
3 3.240 0.586 0.350 0.566 0.520 0.579 0.123 0.142 0.375
4 3.236 0.580 0.353 0.562 0.514 0.582 0.095 0.147 0.404
5 3.233 0.582 0.350 0.570 0.515 0.573 0.279 0.140 0.224
6 3.231 0.581 0.347 0.577 0.527 0.560 0.434 0.127 0.078
7 3.238 0.584 0.347 0.561 0.528 0.580 0.318 0.121 0.199
8 3.243 0.586 0.349 0.566 0.518 0.582 0.123 0.139 0.380
9 3.238 0.579 0.354 0.563 0.515 0.580 0.096 0.151 0.400
10 3.234 0.580 0.352 0.564 0.517 0.576 0.275 0.145 0.225
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.768 0.453 0.683 0.218 1.269 1.104 0.768 0.078 0.195
12 4.760 0.428 0.692 0.805 1.239 0.530 0.393 0.102 0.571
13 4.762 0.431 0.692 1.204 1.208 0.164 0.133 0.122 0.808
14 4.763 0.435 0.690 0.922 1.223 0.430 0.316 0.112 0.634
15 4.766 0.442 0.687 0.294 1.239 1.052 0.722 0.100 0.232
16 4.769 0.456 0.682 0.221 1.265 1.104 0.766 0.081 0.195
17 4.759 0.426 0.694 0.806 1.246 0.520 0.392 0.097 0.578
18 4.762 0.431 0.692 1.206 1.210 0.160 0.131 0.121 0.811
19 4.762 0.431 0.692 0.931 1.202 0.439 0.311 0.127 0.630
20 4.768 0.446 0.685 0.299 1.234 1.050 0.718 0.103 0.232
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 47
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.726 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.317993 -0.753864 4.104823
-0.764441 21.395339 1.348685
0.711578 0.235711 3.652364
outcell: Cell vector modules (Ang) : 22.704861 21.451430 3.728494
outcell: Cell angles (23,13,12) (deg): 83.2325 68.7402 93.2549
outcell: Cell volume (Ang**3) : 1670.8512
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.956 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5823 -3539.5826 -3539.5826 0.0006 -5.3091
siesta: E_KS(eV) = -3539.5823
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.100268 0.088349 0.011263
----------------------------------------
Max 0.175739
Res 0.064127 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.175739 constrained
Stress-tensor-Voigt (kbar): 0.21 0.32 -0.68 0.07
0.07 0.15
Target enthalpy (eV/cell) -3539.5823
siesta: Stress tensor (static) (eV/Ang**3):
0.000134 0.000047 0.000093
0.000047 0.000202 0.000042
0.000093 0.000042 -0.000422
siesta: Pressure (static): 0.04637862 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000134 0.000047 0.000093
0.000047 0.000202 0.000042
0.000093 0.000042 -0.000422
siesta: Pressure (total): 0.04637862 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.580 0.346 0.580 0.526 0.560 0.436 0.124 0.077
2 3.239 0.585 0.346 0.562 0.528 0.582 0.317 0.121 0.198
3 3.240 0.585 0.350 0.566 0.520 0.579 0.124 0.142 0.375
4 3.236 0.580 0.353 0.562 0.513 0.582 0.095 0.147 0.404
5 3.233 0.582 0.350 0.570 0.515 0.573 0.279 0.140 0.224
6 3.231 0.581 0.347 0.577 0.527 0.560 0.434 0.127 0.078
7 3.238 0.584 0.346 0.561 0.528 0.580 0.318 0.120 0.199
8 3.243 0.586 0.349 0.566 0.518 0.582 0.123 0.139 0.381
9 3.238 0.579 0.355 0.563 0.515 0.580 0.096 0.151 0.400
10 3.234 0.580 0.352 0.564 0.517 0.576 0.275 0.145 0.225
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.769 0.453 0.683 0.218 1.269 1.104 0.768 0.078 0.195
12 4.759 0.428 0.693 0.804 1.238 0.529 0.393 0.103 0.571
13 4.762 0.431 0.692 1.204 1.208 0.164 0.133 0.122 0.809
14 4.763 0.436 0.690 0.922 1.224 0.430 0.316 0.112 0.634
15 4.766 0.442 0.687 0.293 1.239 1.051 0.722 0.100 0.232
16 4.769 0.456 0.682 0.221 1.266 1.104 0.766 0.080 0.195
17 4.758 0.426 0.694 0.806 1.246 0.520 0.392 0.097 0.578
18 4.762 0.431 0.692 1.206 1.210 0.160 0.131 0.121 0.811
19 4.762 0.431 0.692 0.931 1.202 0.439 0.311 0.127 0.630
20 4.768 0.446 0.685 0.299 1.234 1.050 0.718 0.103 0.232
mulliken: Qtot = 80.000
cgvc: Finished line minimization 55. Mean atomic displacement = 0.0116
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 48
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.718 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.319296 -0.758714 4.166025
-0.769421 21.378911 1.368541
0.722043 0.239137 3.657375
outcell: Cell vector modules (Ang) : 22.717447 21.436481 3.735629
outcell: Cell angles (23,13,12) (deg): 83.1420 68.4506 93.2599
outcell: Cell volume (Ang**3) : 1669.8965
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.169 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5845 -3539.5806 -3539.5806 0.0310 -5.3124
siesta: 2 -3539.5877 -3539.5815 -3539.5815 0.0078 -5.3607
siesta: 3 -3539.5837 -3539.5819 -3539.5819 0.0120 -5.3225
siesta: 4 -3539.5834 -3539.5828 -3539.5828 0.0010 -5.3171
siesta: E_KS(eV) = -3539.5830
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.098703 0.094861 0.001814
----------------------------------------
Max 0.313590
Res 0.089490 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.313590 constrained
Stress-tensor-Voigt (kbar): 0.37 0.12 -0.60 0.09
0.08 0.25
Target enthalpy (eV/cell) -3539.5830
siesta: Stress tensor (static) (eV/Ang**3):
0.000232 0.000056 0.000148
0.000056 0.000077 0.000048
0.000156 0.000050 -0.000374
siesta: Pressure (static): 0.03531672 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000232 0.000056 0.000148
0.000056 0.000077 0.000048
0.000156 0.000050 -0.000374
siesta: Pressure (total): 0.03531672 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.580 0.346 0.579 0.526 0.560 0.436 0.124 0.078
2 3.238 0.585 0.346 0.560 0.528 0.582 0.317 0.121 0.199
3 3.240 0.586 0.350 0.566 0.520 0.578 0.124 0.142 0.374
4 3.236 0.580 0.353 0.562 0.514 0.582 0.094 0.147 0.403
5 3.235 0.583 0.350 0.570 0.516 0.574 0.279 0.141 0.224
6 3.232 0.582 0.347 0.577 0.527 0.561 0.434 0.127 0.078
7 3.240 0.585 0.346 0.561 0.528 0.580 0.318 0.121 0.200
8 3.240 0.585 0.350 0.565 0.518 0.581 0.123 0.139 0.380
9 3.236 0.578 0.355 0.563 0.515 0.580 0.096 0.151 0.400
10 3.233 0.580 0.352 0.563 0.517 0.576 0.274 0.145 0.225
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.769 0.454 0.683 0.218 1.268 1.104 0.768 0.079 0.195
12 4.759 0.428 0.693 0.808 1.238 0.527 0.391 0.103 0.573
13 4.763 0.433 0.691 1.204 1.208 0.167 0.132 0.122 0.806
14 4.765 0.438 0.689 0.925 1.222 0.434 0.314 0.113 0.631
15 4.766 0.441 0.687 0.294 1.239 1.051 0.722 0.100 0.232
16 4.770 0.457 0.681 0.221 1.266 1.105 0.766 0.080 0.194
17 4.758 0.424 0.695 0.807 1.245 0.517 0.393 0.098 0.580
18 4.761 0.428 0.694 1.204 1.207 0.160 0.133 0.123 0.812
19 4.762 0.432 0.691 0.934 1.199 0.440 0.309 0.128 0.628
20 4.767 0.446 0.685 0.300 1.233 1.049 0.718 0.104 0.233
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 49
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.720 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.319030 -0.757724 4.153540
-0.768405 21.382262 1.364490
0.719908 0.238438 3.656352
outcell: Cell vector modules (Ang) : 22.714866 21.439529 3.734171
outcell: Cell angles (23,13,12) (deg): 83.1604 68.5096 93.2589
outcell: Cell volume (Ang**3) : 1670.0939
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.126 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5837 -3539.5831 -3539.5831 0.0225 -5.3157
siesta: 2 -3539.5838 -3539.5836 -3539.5836 0.0015 -5.3103
siesta: 3 -3539.5837 -3539.5836 -3539.5836 0.0027 -5.3111
siesta: 4 -3539.5836 -3539.5836 -3539.5836 0.0002 -5.3127
siesta: E_KS(eV) = -3539.5836
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.095937 0.096884 0.008156
----------------------------------------
Max 0.243573
Res 0.070572 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.243573 constrained
Stress-tensor-Voigt (kbar): 0.34 0.15 -0.61 0.12
0.08 0.22
Target enthalpy (eV/cell) -3539.5836
siesta: Stress tensor (static) (eV/Ang**3):
0.000214 0.000072 0.000138
0.000072 0.000096 0.000052
0.000138 0.000052 -0.000379
siesta: Pressure (static): 0.03635212 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000214 0.000072 0.000138
0.000072 0.000096 0.000052
0.000138 0.000052 -0.000379
siesta: Pressure (total): 0.03635212 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.580 0.346 0.579 0.526 0.560 0.436 0.124 0.077
2 3.238 0.585 0.346 0.560 0.528 0.582 0.317 0.121 0.199
3 3.240 0.586 0.350 0.566 0.520 0.579 0.124 0.142 0.374
4 3.236 0.580 0.353 0.562 0.514 0.582 0.095 0.147 0.403
5 3.235 0.582 0.350 0.570 0.516 0.574 0.279 0.141 0.224
6 3.232 0.582 0.347 0.577 0.527 0.561 0.434 0.127 0.078
7 3.239 0.585 0.346 0.561 0.528 0.580 0.318 0.121 0.200
8 3.241 0.586 0.350 0.565 0.518 0.581 0.123 0.139 0.380
9 3.237 0.578 0.355 0.563 0.515 0.580 0.096 0.151 0.400
10 3.233 0.580 0.352 0.563 0.517 0.576 0.275 0.145 0.225
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.769 0.454 0.683 0.218 1.268 1.104 0.768 0.079 0.195
12 4.759 0.428 0.693 0.807 1.238 0.527 0.391 0.103 0.572
13 4.763 0.433 0.692 1.204 1.208 0.166 0.132 0.122 0.807
14 4.765 0.437 0.689 0.924 1.222 0.433 0.315 0.112 0.632
15 4.766 0.441 0.687 0.294 1.239 1.051 0.722 0.100 0.232
16 4.770 0.457 0.681 0.221 1.266 1.105 0.766 0.080 0.194
17 4.758 0.424 0.694 0.807 1.245 0.517 0.393 0.098 0.579
18 4.761 0.429 0.694 1.204 1.208 0.160 0.132 0.122 0.811
19 4.762 0.432 0.691 0.933 1.200 0.440 0.309 0.128 0.629
20 4.767 0.446 0.685 0.300 1.233 1.050 0.718 0.104 0.232
mulliken: Qtot = 80.000
cgvc: Finished line minimization 56. Mean atomic displacement = 0.0092
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 50
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.713 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.316697 -0.762528 4.198124
-0.773297 21.368265 1.378857
0.727505 0.240905 3.661165
outcell: Cell vector modules (Ang) : 22.720930 21.426665 3.740512
outcell: Cell angles (23,13,12) (deg): 83.0965 68.3016 93.2692
outcell: Cell volume (Ang**3) : 1669.5155
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.302 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5863 -3539.6012 -3539.6012 0.0310 -5.2947
siesta: 2 -3539.5884 -3539.5844 -3539.5844 0.0067 -5.3167
siesta: 3 -3539.5859 -3539.5901 -3539.5901 0.0096 -5.2913
siesta: 4 -3539.5856 -3539.5856 -3539.5856 0.0007 -5.2859
siesta: E_KS(eV) = -3539.5855
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.100456 0.107288 -0.008595
----------------------------------------
Max 0.109151
Res 0.041587 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.109151 constrained
Stress-tensor-Voigt (kbar): 0.14 -0.04 -0.58 0.09
0.07 0.20
Target enthalpy (eV/cell) -3539.5855
siesta: Stress tensor (static) (eV/Ang**3):
0.000088 0.000055 0.000122
0.000054 -0.000025 0.000039
0.000124 0.000041 -0.000365
siesta: Pressure (static): 0.16098381 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000088 0.000055 0.000122
0.000054 -0.000025 0.000039
0.000124 0.000041 -0.000365
siesta: Pressure (total): 0.16098381 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.231 0.581 0.346 0.579 0.527 0.561 0.436 0.124 0.078
2 3.238 0.585 0.346 0.559 0.528 0.582 0.317 0.120 0.200
3 3.241 0.586 0.350 0.567 0.520 0.578 0.124 0.142 0.374
4 3.235 0.579 0.353 0.562 0.514 0.582 0.094 0.147 0.402
5 3.235 0.582 0.350 0.569 0.516 0.574 0.279 0.141 0.224
6 3.231 0.582 0.347 0.576 0.527 0.560 0.435 0.127 0.078
7 3.238 0.584 0.346 0.559 0.528 0.580 0.319 0.121 0.201
8 3.243 0.585 0.350 0.566 0.518 0.580 0.123 0.140 0.381
9 3.236 0.578 0.355 0.563 0.515 0.580 0.095 0.151 0.399
10 3.235 0.580 0.352 0.563 0.517 0.577 0.275 0.146 0.225
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.770 0.456 0.682 0.219 1.268 1.106 0.767 0.078 0.194
12 4.758 0.426 0.693 0.808 1.237 0.525 0.391 0.104 0.574
13 4.764 0.434 0.691 1.204 1.208 0.168 0.132 0.122 0.805
14 4.765 0.438 0.689 0.925 1.220 0.434 0.314 0.114 0.631
15 4.765 0.439 0.688 0.293 1.237 1.050 0.723 0.101 0.233
16 4.770 0.456 0.682 0.220 1.265 1.105 0.766 0.081 0.194
17 4.756 0.421 0.696 0.808 1.244 0.514 0.392 0.099 0.582
18 4.761 0.429 0.693 1.204 1.207 0.162 0.132 0.123 0.810
19 4.762 0.431 0.692 0.934 1.197 0.441 0.309 0.129 0.628
20 4.767 0.445 0.685 0.300 1.233 1.049 0.717 0.104 0.233
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 51
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.703 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.312964 -0.770214 4.269460
-0.781125 21.345869 1.401843
0.739660 0.244853 3.668865
outcell: Cell vector modules (Ang) : 22.730814 21.406107 3.750682
outcell: Cell angles (23,13,12) (deg): 82.9947 67.9695 93.2853
outcell: Cell volume (Ang**3) : 1668.5516
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.587 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5851 -3539.6043 -3539.6043 0.0100 -5.2555
siesta: 2 -3539.5908 -3539.5803 -3539.5803 0.0110 -5.3360
siesta: 3 -3539.5837 -3539.5925 -3539.5925 0.0035 -5.2697
siesta: 4 -3539.5835 -3539.5839 -3539.5839 0.0007 -5.2613
siesta: E_KS(eV) = -3539.5835
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.092474 0.133623 0.000626
----------------------------------------
Max 0.301066
Res 0.114615 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.301066 constrained
Stress-tensor-Voigt (kbar): -0.14 -0.37 -0.56 0.03
0.03 0.18
Target enthalpy (eV/cell) -3539.5835
siesta: Stress tensor (static) (eV/Ang**3):
-0.000084 0.000022 0.000097
0.000018 -0.000234 0.000013
0.000115 0.000020 -0.000350
siesta: Pressure (static): 0.35671976 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000084 0.000022 0.000097
0.000018 -0.000234 0.000013
0.000115 0.000020 -0.000350
siesta: Pressure (total): 0.35671976 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.232 0.582 0.346 0.579 0.527 0.561 0.436 0.124 0.078
2 3.237 0.586 0.346 0.557 0.529 0.583 0.316 0.120 0.201
3 3.242 0.586 0.350 0.568 0.520 0.577 0.125 0.143 0.374
4 3.233 0.579 0.354 0.562 0.514 0.582 0.094 0.147 0.401
5 3.236 0.582 0.350 0.568 0.515 0.574 0.280 0.142 0.224
6 3.230 0.581 0.347 0.575 0.526 0.559 0.435 0.127 0.079
7 3.237 0.584 0.347 0.558 0.528 0.579 0.319 0.120 0.203
8 3.246 0.585 0.350 0.566 0.518 0.579 0.124 0.141 0.381
9 3.236 0.578 0.355 0.563 0.515 0.580 0.095 0.151 0.398
10 3.237 0.580 0.352 0.563 0.518 0.577 0.274 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.460 0.679 0.221 1.269 1.108 0.764 0.078 0.192
12 4.757 0.423 0.695 0.810 1.236 0.521 0.391 0.105 0.577
13 4.765 0.437 0.690 1.204 1.208 0.171 0.132 0.121 0.802
14 4.765 0.438 0.689 0.927 1.217 0.437 0.312 0.116 0.629
15 4.763 0.434 0.691 0.292 1.235 1.047 0.725 0.103 0.236
16 4.769 0.455 0.682 0.219 1.264 1.105 0.767 0.081 0.195
17 4.754 0.417 0.698 0.810 1.241 0.508 0.392 0.101 0.587
18 4.762 0.430 0.693 1.204 1.206 0.164 0.132 0.124 0.808
19 4.762 0.430 0.693 0.936 1.194 0.442 0.308 0.132 0.628
20 4.767 0.444 0.686 0.301 1.232 1.047 0.717 0.105 0.234
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 52
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.710 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.315578 -0.764833 4.219512
-0.775644 21.361550 1.385748
0.731149 0.242089 3.663473
outcell: Cell vector modules (Ang) : 22.723870 21.420498 3.743558
outcell: Cell angles (23,13,12) (deg): 83.0660 68.2019 93.2741
outcell: Cell volume (Ang**3) : 1669.2315
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.387 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5865 -3539.5648 -3539.5648 0.0405 -5.2919
siesta: 2 -3539.5887 -3539.5843 -3539.5843 0.0073 -5.2984
siesta: 3 -3539.5860 -3539.5788 -3539.5788 0.0123 -5.2753
siesta: 4 -3539.5857 -3539.5846 -3539.5846 0.0011 -5.2758
siesta: 5 -3539.5856 -3539.5851 -3539.5851 0.0004 -5.2763
siesta: E_KS(eV) = -3539.5852
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.113934 0.115342 -0.006884
----------------------------------------
Max 0.149654
Res 0.054977 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.149654 constrained
Stress-tensor-Voigt (kbar): 0.04 -0.18 -0.57 0.08
0.05 0.17
Target enthalpy (eV/cell) -3539.5852
siesta: Stress tensor (static) (eV/Ang**3):
0.000024 0.000046 0.000110
0.000047 -0.000114 0.000031
0.000107 0.000030 -0.000355
siesta: Pressure (static): 0.23758479 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000024 0.000046 0.000110
0.000047 -0.000114 0.000031
0.000107 0.000030 -0.000355
siesta: Pressure (total): 0.23758479 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.231 0.581 0.346 0.579 0.527 0.561 0.436 0.124 0.078
2 3.237 0.585 0.346 0.558 0.528 0.582 0.317 0.120 0.200
3 3.241 0.586 0.350 0.567 0.520 0.577 0.124 0.143 0.374
4 3.234 0.579 0.353 0.562 0.514 0.582 0.094 0.147 0.402
5 3.236 0.582 0.350 0.569 0.516 0.574 0.279 0.141 0.224
6 3.231 0.582 0.347 0.576 0.527 0.560 0.435 0.127 0.078
7 3.238 0.585 0.346 0.559 0.528 0.580 0.318 0.120 0.201
8 3.244 0.586 0.350 0.566 0.518 0.580 0.124 0.140 0.381
9 3.236 0.578 0.355 0.563 0.515 0.580 0.095 0.151 0.399
10 3.236 0.580 0.352 0.563 0.518 0.577 0.275 0.146 0.225
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.770 0.457 0.681 0.220 1.268 1.106 0.766 0.078 0.194
12 4.758 0.425 0.694 0.809 1.237 0.524 0.391 0.104 0.575
13 4.764 0.435 0.691 1.204 1.208 0.169 0.132 0.122 0.804
14 4.765 0.438 0.689 0.926 1.219 0.435 0.313 0.114 0.631
15 4.764 0.437 0.689 0.293 1.237 1.049 0.723 0.102 0.234
16 4.769 0.456 0.682 0.220 1.265 1.105 0.767 0.081 0.194
17 4.756 0.420 0.697 0.809 1.243 0.512 0.392 0.100 0.584
18 4.761 0.429 0.693 1.204 1.207 0.162 0.132 0.123 0.810
19 4.762 0.431 0.692 0.935 1.196 0.441 0.309 0.130 0.628
20 4.767 0.445 0.686 0.301 1.233 1.048 0.717 0.104 0.233
mulliken: Qtot = 80.000
cgvc: Finished line minimization 57. Mean atomic displacement = 0.0137
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 53
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.703 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.311502 -0.773115 4.278246
-0.784024 21.345827 1.404843
0.741119 0.245354 3.672183
outcell: Cell vector modules (Ang) : 22.731129 21.406369 3.754248
outcell: Cell angles (23,13,12) (deg): 82.9849 67.9363 93.2971
outcell: Cell volume (Ang**3) : 1669.6792
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.598 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5868 -3539.6115 -3539.6115 0.0081 -5.2249
siesta: 2 -3539.5908 -3539.5838 -3539.5838 0.0092 -5.2652
siesta: 3 -3539.5860 -3539.5963 -3539.5963 0.0033 -5.2317
siesta: 4 -3539.5857 -3539.5864 -3539.5864 0.0007 -5.2279
siesta: E_KS(eV) = -3539.5859
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.094784 0.139990 -0.001160
----------------------------------------
Max 0.342308
Res 0.111077 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.342308 constrained
Stress-tensor-Voigt (kbar): -0.45 -0.25 -0.55 0.05
0.06 0.10
Target enthalpy (eV/cell) -3539.5859
siesta: Stress tensor (static) (eV/Ang**3):
-0.000280 0.000032 0.000051
0.000031 -0.000157 0.000036
0.000063 0.000040 -0.000343
siesta: Pressure (static): 0.41697908 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000280 0.000032 0.000051
0.000031 -0.000157 0.000036
0.000063 0.000040 -0.000343
siesta: Pressure (total): 0.41697908 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.228 0.581 0.346 0.578 0.527 0.559 0.436 0.124 0.078
2 3.237 0.585 0.346 0.556 0.528 0.583 0.317 0.120 0.202
3 3.240 0.586 0.350 0.568 0.520 0.576 0.125 0.143 0.374
4 3.234 0.579 0.354 0.562 0.514 0.581 0.095 0.148 0.402
5 3.235 0.582 0.350 0.569 0.516 0.573 0.279 0.142 0.224
6 3.233 0.583 0.346 0.576 0.527 0.560 0.435 0.127 0.079
7 3.240 0.586 0.346 0.558 0.529 0.581 0.319 0.120 0.202
8 3.247 0.586 0.349 0.567 0.519 0.580 0.124 0.141 0.381
9 3.238 0.578 0.355 0.564 0.515 0.580 0.096 0.152 0.399
10 3.235 0.579 0.353 0.563 0.517 0.576 0.275 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.458 0.680 0.221 1.268 1.107 0.765 0.078 0.193
12 4.757 0.422 0.695 0.810 1.236 0.520 0.391 0.105 0.578
13 4.764 0.436 0.690 1.203 1.208 0.170 0.133 0.122 0.803
14 4.763 0.434 0.691 0.925 1.215 0.436 0.315 0.117 0.631
15 4.764 0.436 0.689 0.293 1.236 1.049 0.724 0.102 0.234
16 4.770 0.456 0.681 0.220 1.265 1.107 0.766 0.080 0.194
17 4.756 0.420 0.696 0.812 1.243 0.510 0.390 0.100 0.585
18 4.762 0.429 0.693 1.205 1.206 0.164 0.132 0.124 0.809
19 4.760 0.427 0.694 0.935 1.192 0.440 0.308 0.133 0.631
20 4.765 0.441 0.688 0.300 1.231 1.045 0.718 0.106 0.236
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 54
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.706 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.313202 -0.769660 4.253747
-0.780529 21.352386 1.396878
0.736960 0.243992 3.668550
outcell: Cell vector modules (Ang) : 22.728083 21.412260 3.749787
outcell: Cell angles (23,13,12) (deg): 83.0187 68.0470 93.2875
outcell: Cell volume (Ang**3) : 1669.4966
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.510 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5869 -3539.5737 -3539.5737 0.0403 -5.2451
siesta: 2 -3539.5875 -3539.5864 -3539.5864 0.0035 -5.2466
siesta: 3 -3539.5869 -3539.5847 -3539.5847 0.0058 -5.2430
siesta: 4 -3539.5867 -3539.5864 -3539.5864 0.0005 -5.2433
siesta: E_KS(eV) = -3539.5866
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.097581 0.132799 0.000660
----------------------------------------
Max 0.176297
Res 0.059528 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.176297 constrained
Stress-tensor-Voigt (kbar): -0.26 -0.22 -0.56 0.03
0.04 0.12
Target enthalpy (eV/cell) -3539.5866
siesta: Stress tensor (static) (eV/Ang**3):
-0.000164 0.000018 0.000072
0.000017 -0.000138 0.000022
0.000072 0.000022 -0.000349
siesta: Pressure (static): 0.34765741 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000164 0.000018 0.000072
0.000017 -0.000138 0.000022
0.000072 0.000022 -0.000349
siesta: Pressure (total): 0.34765741 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.581 0.346 0.578 0.527 0.560 0.436 0.124 0.078
2 3.237 0.585 0.346 0.557 0.528 0.583 0.317 0.120 0.201
3 3.241 0.586 0.350 0.567 0.520 0.577 0.125 0.143 0.374
4 3.234 0.579 0.354 0.562 0.514 0.581 0.095 0.147 0.402
5 3.235 0.582 0.350 0.569 0.516 0.573 0.279 0.142 0.224
6 3.232 0.582 0.346 0.576 0.527 0.560 0.435 0.127 0.079
7 3.239 0.585 0.346 0.558 0.528 0.580 0.319 0.120 0.202
8 3.245 0.586 0.350 0.567 0.518 0.580 0.124 0.141 0.381
9 3.237 0.578 0.355 0.563 0.515 0.580 0.095 0.151 0.399
10 3.235 0.580 0.352 0.563 0.517 0.576 0.275 0.146 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.458 0.681 0.220 1.268 1.107 0.765 0.078 0.194
12 4.757 0.423 0.695 0.810 1.237 0.521 0.391 0.104 0.576
13 4.764 0.435 0.690 1.203 1.208 0.170 0.133 0.122 0.803
14 4.764 0.436 0.690 0.925 1.217 0.436 0.314 0.116 0.630
15 4.764 0.437 0.689 0.293 1.237 1.049 0.724 0.102 0.234
16 4.770 0.456 0.681 0.220 1.265 1.106 0.766 0.081 0.194
17 4.756 0.420 0.697 0.810 1.243 0.511 0.391 0.100 0.584
18 4.762 0.429 0.694 1.204 1.206 0.163 0.132 0.124 0.809
19 4.761 0.429 0.693 0.935 1.194 0.440 0.308 0.132 0.630
20 4.766 0.443 0.687 0.301 1.232 1.047 0.718 0.105 0.235
mulliken: Qtot = 80.000
cgvc: Finished line minimization 58. Mean atomic displacement = 0.0080
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 55
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.703 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.313530 -0.774571 4.285342
-0.785498 21.345851 1.407181
0.742313 0.245748 3.674348
outcell: Cell vector modules (Ang) : 22.734505 21.406600 3.756628
outcell: Cell angles (23,13,12) (deg): 82.9765 67.9089 93.3019
outcell: Cell volume (Ang**3) : 1670.6058
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.605 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5886 -3539.5976 -3539.5976 0.0044 -5.2144
siesta: 2 -3539.5902 -3539.5875 -3539.5875 0.0067 -5.2289
siesta: 3 -3539.5883 -3539.5925 -3539.5925 0.0019 -5.2133
siesta: 4 -3539.5882 -3539.5885 -3539.5885 0.0003 -5.2121
siesta: E_KS(eV) = -3539.5883
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.095833 0.152747 0.001958
----------------------------------------
Max 0.150272
Res 0.046421 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.150272 constrained
Stress-tensor-Voigt (kbar): -0.41 -0.23 -0.52 -0.07
0.03 0.10
Target enthalpy (eV/cell) -3539.5883
siesta: Stress tensor (static) (eV/Ang**3):
-0.000254 -0.000040 0.000057
-0.000041 -0.000146 0.000016
0.000063 0.000019 -0.000325
siesta: Pressure (static): 0.38736800 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000254 -0.000040 0.000057
-0.000041 -0.000146 0.000016
0.000063 0.000019 -0.000325
siesta: Pressure (total): 0.38736800 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.581 0.346 0.578 0.527 0.560 0.436 0.124 0.078
2 3.238 0.586 0.346 0.556 0.528 0.583 0.317 0.120 0.202
3 3.241 0.586 0.350 0.568 0.520 0.576 0.125 0.142 0.374
4 3.235 0.579 0.354 0.563 0.514 0.581 0.095 0.148 0.402
5 3.235 0.582 0.350 0.569 0.516 0.573 0.279 0.142 0.224
6 3.232 0.582 0.346 0.575 0.527 0.560 0.435 0.127 0.079
7 3.239 0.585 0.346 0.558 0.528 0.580 0.319 0.120 0.203
8 3.243 0.586 0.350 0.566 0.518 0.579 0.124 0.141 0.380
9 3.238 0.577 0.356 0.563 0.515 0.580 0.096 0.152 0.399
10 3.236 0.580 0.352 0.563 0.518 0.576 0.274 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.458 0.680 0.221 1.268 1.107 0.765 0.078 0.194
12 4.757 0.422 0.695 0.811 1.237 0.520 0.391 0.104 0.577
13 4.764 0.435 0.691 1.203 1.208 0.170 0.133 0.122 0.803
14 4.763 0.434 0.691 0.925 1.215 0.436 0.314 0.117 0.631
15 4.764 0.437 0.688 0.294 1.237 1.049 0.723 0.102 0.234
16 4.770 0.456 0.681 0.220 1.265 1.106 0.767 0.081 0.194
17 4.756 0.419 0.696 0.811 1.243 0.510 0.391 0.100 0.585
18 4.760 0.427 0.695 1.203 1.204 0.162 0.133 0.125 0.811
19 4.761 0.428 0.694 0.935 1.192 0.441 0.309 0.133 0.629
20 4.766 0.443 0.686 0.302 1.232 1.046 0.717 0.105 0.235
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 56
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.699 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.314054 -0.782427 4.335893
-0.793449 21.335396 1.423665
0.750878 0.248559 3.683624
outcell: Cell vector modules (Ang) : 22.744871 21.397559 3.767583
outcell: Cell angles (23,13,12) (deg): 82.9092 67.6887 93.3248
outcell: Cell volume (Ang**3) : 1672.3600
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.757 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5872 -3539.5991 -3539.5991 0.0069 -5.1665
siesta: 2 -3539.5912 -3539.5845 -3539.5845 0.0105 -5.2252
siesta: 3 -3539.5865 -3539.5920 -3539.5920 0.0030 -5.1762
siesta: 4 -3539.5863 -3539.5865 -3539.5865 0.0005 -5.1723
siesta: E_KS(eV) = -3539.5862
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.090883 0.182337 -0.003220
----------------------------------------
Max 0.447132
Res 0.123041 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.447132 constrained
Stress-tensor-Voigt (kbar): -0.73 -0.25 -0.52 -0.24
0.00 0.06
Target enthalpy (eV/cell) -3539.5862
siesta: Stress tensor (static) (eV/Ang**3):
-0.000455 -0.000150 0.000029
-0.000150 -0.000159 -0.000004
0.000039 -0.000001 -0.000324
siesta: Pressure (static): 0.50110476 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000455 -0.000150 0.000029
-0.000150 -0.000159 -0.000004
0.000039 -0.000001 -0.000324
siesta: Pressure (total): 0.50110476 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.582 0.345 0.577 0.528 0.560 0.435 0.123 0.078
2 3.240 0.587 0.345 0.554 0.529 0.584 0.317 0.121 0.203
3 3.241 0.586 0.349 0.569 0.520 0.575 0.126 0.142 0.373
4 3.237 0.578 0.354 0.563 0.514 0.581 0.096 0.149 0.403
5 3.235 0.582 0.350 0.569 0.516 0.573 0.278 0.142 0.224
6 3.233 0.583 0.346 0.575 0.527 0.560 0.436 0.126 0.079
7 3.239 0.586 0.346 0.556 0.528 0.581 0.319 0.120 0.204
8 3.240 0.585 0.350 0.565 0.518 0.577 0.124 0.140 0.379
9 3.240 0.577 0.356 0.563 0.514 0.580 0.097 0.153 0.400
10 3.238 0.580 0.352 0.564 0.518 0.576 0.274 0.148 0.227
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.459 0.680 0.222 1.268 1.107 0.763 0.078 0.194
12 4.757 0.422 0.695 0.812 1.238 0.519 0.390 0.104 0.578
13 4.764 0.434 0.691 1.202 1.207 0.170 0.134 0.122 0.803
14 4.763 0.432 0.692 0.925 1.211 0.438 0.315 0.119 0.631
15 4.765 0.438 0.688 0.296 1.237 1.049 0.721 0.102 0.234
16 4.770 0.455 0.681 0.219 1.265 1.107 0.767 0.081 0.194
17 4.755 0.419 0.696 0.812 1.243 0.509 0.391 0.100 0.585
18 4.758 0.422 0.697 1.201 1.202 0.161 0.135 0.127 0.813
19 4.760 0.426 0.695 0.936 1.189 0.442 0.309 0.134 0.629
20 4.766 0.443 0.686 0.304 1.232 1.046 0.716 0.105 0.235
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 57
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.702 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.313656 -0.776470 4.297560
-0.787420 21.343324 1.411165
0.744383 0.246428 3.676590
outcell: Cell vector modules (Ang) : 22.737000 21.404413 3.759275
outcell: Cell angles (23,13,12) (deg): 82.9602 67.8556 93.3075
outcell: Cell volume (Ang**3) : 1671.0321
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.641 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5888 -3539.5739 -3539.5739 0.0094 -5.2075
siesta: 2 -3539.5909 -3539.5872 -3539.5872 0.0081 -5.2095
siesta: 3 -3539.5884 -3539.5819 -3539.5819 0.0040 -5.2001
siesta: 4 -3539.5882 -3539.5873 -3539.5873 0.0004 -5.2012
siesta: E_KS(eV) = -3539.5878
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.091401 0.166328 -0.002657
----------------------------------------
Max 0.179105
Res 0.058598 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.179105 constrained
Stress-tensor-Voigt (kbar): -0.52 -0.20 -0.52 -0.12
0.02 0.06
Target enthalpy (eV/cell) -3539.5878
siesta: Stress tensor (static) (eV/Ang**3):
-0.000322 -0.000073 0.000044
-0.000072 -0.000127 0.000013
0.000036 0.000010 -0.000327
siesta: Pressure (static): 0.41424050 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000322 -0.000073 0.000044
-0.000072 -0.000127 0.000013
0.000036 0.000010 -0.000327
siesta: Pressure (total): 0.41424050 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.581 0.346 0.577 0.527 0.560 0.436 0.124 0.078
2 3.238 0.586 0.346 0.555 0.528 0.583 0.317 0.121 0.202
3 3.241 0.586 0.350 0.568 0.520 0.576 0.125 0.142 0.373
4 3.236 0.579 0.354 0.563 0.514 0.581 0.095 0.148 0.402
5 3.235 0.582 0.350 0.569 0.516 0.573 0.279 0.142 0.224
6 3.233 0.582 0.346 0.575 0.527 0.560 0.436 0.127 0.079
7 3.239 0.585 0.346 0.557 0.528 0.580 0.319 0.120 0.203
8 3.243 0.586 0.350 0.566 0.518 0.579 0.124 0.140 0.380
9 3.239 0.578 0.355 0.563 0.515 0.580 0.096 0.152 0.400
10 3.237 0.580 0.352 0.564 0.518 0.576 0.274 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.458 0.680 0.221 1.268 1.107 0.764 0.078 0.194
12 4.757 0.422 0.695 0.811 1.237 0.520 0.391 0.104 0.577
13 4.764 0.435 0.691 1.203 1.207 0.170 0.133 0.122 0.803
14 4.763 0.434 0.691 0.925 1.214 0.437 0.314 0.118 0.631
15 4.764 0.437 0.688 0.295 1.237 1.049 0.723 0.102 0.234
16 4.770 0.455 0.681 0.220 1.265 1.107 0.767 0.081 0.194
17 4.756 0.419 0.696 0.811 1.243 0.510 0.391 0.100 0.585
18 4.760 0.426 0.695 1.203 1.204 0.162 0.133 0.125 0.811
19 4.760 0.427 0.694 0.935 1.192 0.441 0.309 0.133 0.629
20 4.766 0.442 0.686 0.302 1.232 1.046 0.717 0.105 0.235
mulliken: Qtot = 80.000
cgvc: Finished line minimization 59. Mean atomic displacement = 0.0111
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 58
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.700 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.321168 -0.781370 4.338480
-0.792427 21.337507 1.424547
0.751316 0.248708 3.685478
outcell: Cell vector modules (Ang) : 22.752307 21.399684 3.769493
outcell: Cell angles (23,13,12) (deg): 82.9063 67.6846 93.3180
outcell: Cell volume (Ang**3) : 1673.8795
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.736 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5902 -3539.5838 -3539.5838 0.0055 -5.1688
siesta: 2 -3539.5911 -3539.5894 -3539.5894 0.0052 -5.1702
siesta: 3 -3539.5901 -3539.5882 -3539.5882 0.0019 -5.1680
siesta: 4 -3539.5899 -3539.5895 -3539.5895 0.0003 -5.1671
siesta: E_KS(eV) = -3539.5897
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.103193 0.205857 -0.011561
----------------------------------------
Max 0.152613
Res 0.059843 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.152613 constrained
Stress-tensor-Voigt (kbar): -0.57 -0.02 -0.50 -0.13
0.06 0.10
Target enthalpy (eV/cell) -3539.5897
siesta: Stress tensor (static) (eV/Ang**3):
-0.000357 -0.000076 0.000058
-0.000078 -0.000015 0.000033
0.000063 0.000035 -0.000314
siesta: Pressure (static): 0.36620194 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000357 -0.000076 0.000058
-0.000078 -0.000015 0.000033
0.000063 0.000035 -0.000314
siesta: Pressure (total): 0.36620194 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.582 0.345 0.577 0.528 0.560 0.436 0.124 0.078
2 3.238 0.586 0.346 0.554 0.529 0.584 0.316 0.120 0.203
3 3.241 0.586 0.349 0.569 0.520 0.575 0.126 0.142 0.374
4 3.236 0.578 0.354 0.563 0.514 0.581 0.095 0.149 0.402
5 3.236 0.583 0.350 0.569 0.516 0.574 0.278 0.142 0.224
6 3.230 0.583 0.346 0.575 0.527 0.559 0.435 0.126 0.079
7 3.238 0.586 0.345 0.556 0.529 0.581 0.319 0.119 0.203
8 3.244 0.586 0.349 0.567 0.519 0.578 0.124 0.141 0.380
9 3.239 0.578 0.355 0.563 0.515 0.580 0.096 0.152 0.400
10 3.236 0.580 0.352 0.564 0.518 0.576 0.274 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.459 0.680 0.223 1.268 1.107 0.764 0.078 0.194
12 4.757 0.421 0.695 0.811 1.238 0.520 0.391 0.104 0.578
13 4.764 0.434 0.691 1.202 1.207 0.170 0.134 0.122 0.803
14 4.764 0.434 0.691 0.926 1.212 0.439 0.314 0.119 0.630
15 4.765 0.438 0.688 0.297 1.237 1.048 0.721 0.102 0.235
16 4.769 0.454 0.682 0.219 1.264 1.106 0.768 0.081 0.195
17 4.756 0.420 0.696 0.813 1.243 0.510 0.390 0.100 0.585
18 4.761 0.427 0.694 1.205 1.204 0.164 0.133 0.125 0.809
19 4.759 0.425 0.695 0.935 1.189 0.441 0.309 0.134 0.631
20 4.767 0.443 0.686 0.305 1.232 1.046 0.715 0.105 0.235
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 59
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.696 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.333187 -0.789210 4.403950
-0.800438 21.328201 1.445957
0.762408 0.252357 3.699698
outcell: Cell vector modules (Ang) : 22.776937 21.392139 3.785857
outcell: Cell angles (23,13,12) (deg): 82.8205 67.4121 93.3345
outcell: Cell volume (Ang**3) : 1678.4071
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.888 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5860 -3539.5714 -3539.5714 0.0329 -5.1211
siesta: 2 -3539.5886 -3539.5839 -3539.5839 0.0086 -5.1366
siesta: 3 -3539.5858 -3539.5820 -3539.5820 0.0064 -5.1279
siesta: 4 -3539.5852 -3539.5844 -3539.5844 0.0006 -5.1228
siesta: E_KS(eV) = -3539.5848
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.098024 0.249783 -0.034499
----------------------------------------
Max 0.510604
Res 0.173459 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.510604 constrained
Stress-tensor-Voigt (kbar): -0.55 0.37 -0.40 -0.16
0.11 0.14
Target enthalpy (eV/cell) -3539.5848
siesta: Stress tensor (static) (eV/Ang**3):
-0.000344 -0.000095 0.000086
-0.000097 0.000231 0.000064
0.000089 0.000066 -0.000250
siesta: Pressure (static): 0.19399157 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000344 -0.000095 0.000086
-0.000097 0.000231 0.000064
0.000089 0.000066 -0.000250
siesta: Pressure (total): 0.19399157 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.582 0.345 0.575 0.528 0.560 0.437 0.124 0.079
2 3.238 0.587 0.345 0.552 0.529 0.584 0.315 0.120 0.204
3 3.242 0.587 0.349 0.570 0.520 0.573 0.127 0.142 0.374
4 3.236 0.578 0.354 0.563 0.514 0.580 0.096 0.150 0.402
5 3.237 0.583 0.350 0.568 0.517 0.574 0.278 0.142 0.224
6 3.226 0.583 0.346 0.573 0.527 0.559 0.435 0.125 0.079
7 3.237 0.587 0.345 0.555 0.529 0.581 0.318 0.119 0.204
8 3.246 0.587 0.349 0.567 0.520 0.578 0.124 0.141 0.379
9 3.241 0.578 0.355 0.563 0.515 0.581 0.097 0.152 0.400
10 3.235 0.581 0.352 0.564 0.518 0.575 0.273 0.147 0.225
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.459 0.679 0.224 1.268 1.107 0.763 0.078 0.194
12 4.756 0.420 0.695 0.811 1.239 0.519 0.391 0.103 0.578
13 4.763 0.432 0.692 1.201 1.207 0.171 0.135 0.122 0.803
14 4.764 0.434 0.690 0.928 1.209 0.443 0.312 0.120 0.627
15 4.765 0.438 0.688 0.300 1.237 1.046 0.718 0.102 0.236
16 4.768 0.452 0.683 0.218 1.263 1.105 0.769 0.082 0.196
17 4.757 0.422 0.694 0.816 1.244 0.509 0.387 0.099 0.585
18 4.762 0.429 0.693 1.207 1.204 0.167 0.131 0.124 0.806
19 4.758 0.421 0.697 0.936 1.186 0.440 0.309 0.137 0.633
20 4.767 0.444 0.685 0.309 1.232 1.045 0.712 0.105 0.235
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 60
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.700 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.322216 -0.782053 4.344186
-0.793125 21.336696 1.426413
0.752283 0.249026 3.686717
outcell: Cell vector modules (Ang) : 22.754447 21.399026 3.770918
outcell: Cell angles (23,13,12) (deg): 82.8988 67.6608 93.3194
outcell: Cell volume (Ang**3) : 1674.2755
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.749 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5905 -3539.5910 -3539.5910 0.0490 -5.1643
siesta: 2 -3539.5923 -3539.5889 -3539.5889 0.0077 -5.1670
siesta: 3 -3539.5906 -3539.5893 -3539.5893 0.0044 -5.1643
siesta: 4 -3539.5899 -3539.5894 -3539.5894 0.0006 -5.1640
siesta: E_KS(eV) = -3539.5896
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.093990 0.214629 -0.009711
----------------------------------------
Max 0.176894
Res 0.067278 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.176894 constrained
Stress-tensor-Voigt (kbar): -0.53 0.04 -0.49 -0.13
0.06 0.11
Target enthalpy (eV/cell) -3539.5896
siesta: Stress tensor (static) (eV/Ang**3):
-0.000334 -0.000082 0.000066
-0.000081 0.000025 0.000035
0.000067 0.000036 -0.000304
siesta: Pressure (static): 0.32755248 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000334 -0.000082 0.000066
-0.000081 0.000025 0.000035
0.000067 0.000036 -0.000304
siesta: Pressure (total): 0.32755248 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.582 0.345 0.576 0.528 0.560 0.436 0.124 0.078
2 3.238 0.586 0.346 0.554 0.529 0.584 0.316 0.120 0.203
3 3.241 0.586 0.349 0.569 0.520 0.574 0.126 0.142 0.374
4 3.236 0.578 0.354 0.563 0.514 0.581 0.095 0.149 0.402
5 3.236 0.582 0.350 0.569 0.516 0.574 0.278 0.142 0.224
6 3.230 0.583 0.346 0.574 0.527 0.559 0.435 0.126 0.079
7 3.238 0.586 0.345 0.556 0.529 0.581 0.319 0.119 0.204
8 3.244 0.586 0.350 0.566 0.519 0.578 0.124 0.141 0.380
9 3.240 0.578 0.355 0.563 0.515 0.580 0.096 0.152 0.400
10 3.237 0.580 0.352 0.564 0.518 0.576 0.274 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.459 0.680 0.223 1.268 1.107 0.764 0.078 0.194
12 4.756 0.421 0.695 0.811 1.238 0.520 0.391 0.104 0.578
13 4.764 0.434 0.691 1.202 1.207 0.170 0.134 0.122 0.803
14 4.764 0.434 0.691 0.927 1.212 0.439 0.313 0.119 0.629
15 4.764 0.438 0.688 0.297 1.237 1.048 0.721 0.102 0.235
16 4.769 0.454 0.682 0.219 1.264 1.106 0.768 0.081 0.195
17 4.756 0.420 0.696 0.813 1.243 0.509 0.389 0.100 0.585
18 4.761 0.427 0.695 1.205 1.204 0.164 0.133 0.125 0.809
19 4.759 0.424 0.695 0.936 1.189 0.440 0.309 0.134 0.631
20 4.767 0.443 0.686 0.305 1.232 1.046 0.715 0.105 0.235
mulliken: Qtot = 80.000
cgvc: Finished line minimization 60. Mean atomic displacement = 0.0126
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 61
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.697 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.337255 -0.785801 4.387966
-0.797038 21.329773 1.440457
0.759700 0.251416 3.697561
outcell: Cell vector modules (Ang) : 22.777724 21.393209 3.783161
outcell: Cell angles (23,13,12) (deg): 82.8431 67.4854 93.3228
outcell: Cell volume (Ang**3) : 1678.4494
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.853 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5924 -3539.5698 -3539.5698 0.0063 -5.1449
siesta: 2 -3539.5952 -3539.5903 -3539.5903 0.0110 -5.1738
siesta: 3 -3539.5918 -3539.5816 -3539.5816 0.0024 -5.1450
siesta: 4 -3539.5917 -3539.5900 -3539.5900 0.0006 -5.1439
siesta: E_KS(eV) = -3539.5908
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.088946 0.241443 -0.024067
----------------------------------------
Max 0.156913
Res 0.061622 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.156913 constrained
Stress-tensor-Voigt (kbar): -0.16 0.17 -0.39 -0.12
0.09 0.26
Target enthalpy (eV/cell) -3539.5908
siesta: Stress tensor (static) (eV/Ang**3):
-0.000102 -0.000068 0.000147
-0.000073 0.000103 0.000050
0.000159 0.000056 -0.000246
siesta: Pressure (static): 0.13056946 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000102 -0.000068 0.000147
-0.000073 0.000103 0.000050
0.000159 0.000056 -0.000246
siesta: Pressure (total): 0.13056946 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.582 0.345 0.575 0.528 0.560 0.437 0.124 0.079
2 3.237 0.587 0.345 0.552 0.529 0.584 0.315 0.120 0.204
3 3.242 0.587 0.349 0.570 0.520 0.574 0.127 0.142 0.374
4 3.234 0.578 0.354 0.563 0.514 0.580 0.095 0.149 0.402
5 3.237 0.583 0.350 0.569 0.517 0.574 0.278 0.142 0.224
6 3.230 0.583 0.345 0.574 0.528 0.560 0.435 0.125 0.079
7 3.239 0.587 0.345 0.556 0.530 0.582 0.318 0.119 0.204
8 3.243 0.586 0.349 0.566 0.520 0.577 0.124 0.141 0.379
9 3.238 0.578 0.355 0.563 0.515 0.581 0.096 0.152 0.399
10 3.237 0.581 0.352 0.564 0.518 0.575 0.274 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.459 0.679 0.225 1.268 1.106 0.762 0.079 0.194
12 4.755 0.419 0.696 0.810 1.238 0.518 0.392 0.104 0.579
13 4.765 0.435 0.691 1.202 1.208 0.172 0.134 0.121 0.802
14 4.764 0.434 0.691 0.927 1.210 0.442 0.314 0.120 0.628
15 4.765 0.438 0.688 0.299 1.237 1.047 0.719 0.102 0.235
16 4.771 0.458 0.679 0.222 1.266 1.108 0.764 0.080 0.193
17 4.756 0.419 0.696 0.813 1.243 0.509 0.390 0.100 0.585
18 4.761 0.427 0.694 1.205 1.203 0.165 0.132 0.125 0.809
19 4.761 0.427 0.694 0.938 1.189 0.443 0.307 0.134 0.628
20 4.766 0.441 0.686 0.307 1.231 1.044 0.714 0.106 0.237
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 62
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.692 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.361319 -0.791798 4.458015
-0.803298 21.318696 1.462927
0.771567 0.255239 3.714911
outcell: Cell vector modules (Ang) : 22.815114 21.383925 3.802765
outcell: Cell angles (23,13,12) (deg): 82.7543 67.2063 93.3279
outcell: Cell volume (Ang**3) : 1685.1013
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.020 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5893 -3539.5462 -3539.5462 0.0332 -5.1099
siesta: 2 -3539.5962 -3539.5838 -3539.5838 0.0178 -5.1951
siesta: 3 -3539.5880 -3539.5712 -3539.5712 0.0122 -5.1388
siesta: 4 -3539.5874 -3539.5847 -3539.5847 0.0013 -5.1284
siesta: 5 -3539.5874 -3539.5859 -3539.5859 0.0008 -5.1246
siesta: E_KS(eV) = -3539.5864
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.070305 0.273602 -0.021219
----------------------------------------
Max 0.484939
Res 0.154717 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.484939 constrained
Stress-tensor-Voigt (kbar): 0.43 0.50 -0.20 -0.06
0.15 0.47
Target enthalpy (eV/cell) -3539.5864
siesta: Stress tensor (static) (eV/Ang**3):
0.000271 -0.000034 0.000285
-0.000036 0.000315 0.000093
0.000291 0.000096 -0.000123
siesta: Pressure (static): -0.24706690 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000271 -0.000034 0.000285
-0.000036 0.000315 0.000093
0.000291 0.000096 -0.000123
siesta: Pressure (total): -0.24706690 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.228 0.582 0.345 0.573 0.528 0.559 0.438 0.124 0.080
2 3.234 0.588 0.345 0.549 0.530 0.585 0.314 0.119 0.205
3 3.244 0.587 0.349 0.570 0.520 0.572 0.129 0.142 0.374
4 3.231 0.578 0.354 0.563 0.514 0.579 0.095 0.148 0.400
5 3.238 0.584 0.349 0.569 0.518 0.574 0.276 0.142 0.225
6 3.231 0.584 0.344 0.574 0.530 0.561 0.434 0.124 0.078
7 3.240 0.588 0.344 0.555 0.531 0.583 0.317 0.118 0.205
8 3.242 0.587 0.349 0.566 0.520 0.576 0.124 0.141 0.378
9 3.236 0.578 0.355 0.563 0.515 0.581 0.095 0.151 0.398
10 3.237 0.581 0.351 0.565 0.519 0.575 0.273 0.147 0.225
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.461 0.679 0.228 1.267 1.104 0.760 0.079 0.195
12 4.754 0.416 0.697 0.809 1.238 0.517 0.392 0.104 0.581
13 4.766 0.437 0.690 1.202 1.209 0.174 0.134 0.120 0.800
14 4.764 0.433 0.691 0.927 1.207 0.446 0.314 0.122 0.624
15 4.766 0.439 0.687 0.303 1.237 1.046 0.717 0.102 0.235
16 4.775 0.466 0.676 0.227 1.269 1.111 0.759 0.077 0.191
17 4.755 0.418 0.696 0.812 1.242 0.509 0.391 0.101 0.585
18 4.761 0.426 0.694 1.206 1.203 0.166 0.132 0.126 0.808
19 4.763 0.432 0.691 0.941 1.190 0.447 0.304 0.133 0.625
20 4.765 0.438 0.687 0.309 1.229 1.041 0.713 0.107 0.239
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 63
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.696 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.339521 -0.786366 4.394562
-0.797627 21.328730 1.442572
0.760817 0.251776 3.699194
outcell: Cell vector modules (Ang) : 22.781237 21.392334 3.785006
outcell: Cell angles (23,13,12) (deg): 82.8347 67.4590 93.3233
outcell: Cell volume (Ang**3) : 1679.0772
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.869 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5933 -3539.6140 -3539.6140 0.0422 -5.1643
siesta: 2 -3539.5990 -3539.5887 -3539.5887 0.0162 -5.1849
siesta: 3 -3539.5932 -3539.5943 -3539.5943 0.0076 -5.1468
siesta: 4 -3539.5917 -3539.5907 -3539.5907 0.0010 -5.1387
siesta: 5 -3539.5917 -3539.5909 -3539.5909 0.0008 -5.1407
siesta: E_KS(eV) = -3539.5910
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.088716 0.241439 -0.028374
----------------------------------------
Max 0.195167
Res 0.066603 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.195167 constrained
Stress-tensor-Voigt (kbar): -0.04 0.29 -0.38 -0.09
0.10 0.28
Target enthalpy (eV/cell) -3539.5910
siesta: Stress tensor (static) (eV/Ang**3):
-0.000025 -0.000055 0.000172
-0.000055 0.000181 0.000062
0.000172 0.000061 -0.000236
siesta: Pressure (static): 0.04219834 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000025 -0.000055 0.000172
-0.000055 0.000181 0.000062
0.000172 0.000061 -0.000236
siesta: Pressure (total): 0.04219834 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.582 0.345 0.575 0.528 0.560 0.437 0.124 0.079
2 3.237 0.587 0.345 0.552 0.529 0.584 0.315 0.120 0.204
3 3.242 0.587 0.349 0.570 0.520 0.573 0.127 0.142 0.374
4 3.234 0.578 0.354 0.563 0.514 0.580 0.095 0.149 0.402
5 3.237 0.583 0.350 0.569 0.517 0.574 0.278 0.142 0.225
6 3.230 0.583 0.345 0.574 0.528 0.560 0.435 0.125 0.079
7 3.239 0.587 0.345 0.556 0.530 0.582 0.318 0.119 0.204
8 3.243 0.586 0.349 0.566 0.520 0.577 0.124 0.141 0.379
9 3.238 0.578 0.355 0.563 0.515 0.581 0.096 0.152 0.399
10 3.237 0.581 0.352 0.564 0.518 0.575 0.274 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.459 0.679 0.225 1.267 1.105 0.762 0.079 0.194
12 4.755 0.418 0.696 0.810 1.238 0.518 0.391 0.104 0.579
13 4.764 0.435 0.691 1.202 1.208 0.172 0.134 0.121 0.802
14 4.764 0.433 0.691 0.926 1.210 0.442 0.314 0.120 0.627
15 4.765 0.438 0.688 0.300 1.237 1.047 0.719 0.102 0.235
16 4.771 0.459 0.679 0.222 1.266 1.108 0.764 0.080 0.193
17 4.756 0.419 0.696 0.813 1.243 0.510 0.390 0.100 0.585
18 4.761 0.427 0.694 1.205 1.203 0.165 0.132 0.125 0.808
19 4.761 0.427 0.694 0.938 1.189 0.443 0.307 0.134 0.628
20 4.766 0.441 0.687 0.307 1.231 1.044 0.714 0.106 0.237
mulliken: Qtot = 80.000
cgvc: Finished line minimization 61. Mean atomic displacement = 0.0145
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 64
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.690 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.356608 -0.788869 4.437640
-0.800350 21.315909 1.456243
0.768089 0.254087 3.712206
outcell: Cell vector modules (Ang) : 22.806422 21.380580 3.799341
outcell: Cell angles (23,13,12) (deg): 82.7814 67.2955 93.3209
outcell: Cell volume (Ang**3) : 1684.0010
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.025 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5936 -3539.5832 -3539.5832 0.0118 -5.1267
siesta: 2 -3539.5976 -3539.5906 -3539.5906 0.0105 -5.1818
siesta: 3 -3539.5929 -3539.5881 -3539.5881 0.0052 -5.1394
siesta: 4 -3539.5926 -3539.5917 -3539.5917 0.0009 -5.1365
siesta: E_KS(eV) = -3539.5921
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.100607 0.273047 -0.025502
----------------------------------------
Max 0.287654
Res 0.103142 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.287654 constrained
Stress-tensor-Voigt (kbar): 0.16 0.31 -0.24 0.03
0.17 0.38
Target enthalpy (eV/cell) -3539.5921
siesta: Stress tensor (static) (eV/Ang**3):
0.000100 0.000018 0.000230
0.000016 0.000195 0.000104
0.000239 0.000107 -0.000149
siesta: Pressure (static): -0.07830377 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000100 0.000018 0.000230
0.000016 0.000195 0.000104
0.000239 0.000107 -0.000149
siesta: Pressure (total): -0.07830377 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.582 0.345 0.574 0.529 0.560 0.437 0.124 0.079
2 3.240 0.588 0.345 0.551 0.530 0.586 0.315 0.120 0.205
3 3.242 0.587 0.349 0.571 0.521 0.573 0.128 0.141 0.373
4 3.233 0.578 0.353 0.563 0.514 0.579 0.095 0.149 0.401
5 3.235 0.583 0.350 0.569 0.517 0.573 0.277 0.142 0.225
6 3.229 0.583 0.345 0.574 0.528 0.559 0.435 0.125 0.079
7 3.237 0.587 0.344 0.554 0.530 0.582 0.317 0.118 0.204
8 3.243 0.587 0.349 0.566 0.520 0.577 0.125 0.141 0.378
9 3.237 0.578 0.355 0.563 0.515 0.581 0.095 0.151 0.399
10 3.238 0.581 0.351 0.565 0.519 0.575 0.273 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.773 0.463 0.677 0.230 1.268 1.104 0.758 0.078 0.195
12 4.755 0.417 0.696 0.809 1.239 0.519 0.393 0.103 0.579
13 4.766 0.437 0.689 1.203 1.209 0.174 0.133 0.120 0.799
14 4.764 0.433 0.691 0.926 1.208 0.444 0.314 0.121 0.626
15 4.764 0.437 0.689 0.301 1.235 1.044 0.719 0.103 0.237
16 4.772 0.461 0.678 0.225 1.266 1.107 0.762 0.079 0.194
17 4.755 0.418 0.697 0.812 1.242 0.509 0.390 0.101 0.586
18 4.761 0.428 0.694 1.207 1.203 0.166 0.131 0.125 0.807
19 4.763 0.432 0.691 0.940 1.191 0.447 0.305 0.133 0.624
20 4.764 0.437 0.688 0.308 1.229 1.042 0.715 0.107 0.238
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 65
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.692 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.350922 -0.788036 4.423304
-0.799444 21.320176 1.451694
0.765669 0.253318 3.707876
outcell: Cell vector modules (Ang) : 22.798033 21.384490 3.794570
outcell: Cell angles (23,13,12) (deg): 82.7991 67.3498 93.3217
outcell: Cell volume (Ang**3) : 1682.3639
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.973 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5933 -3539.5943 -3539.5943 0.0249 -5.1377
siesta: 2 -3539.5937 -3539.5930 -3539.5930 0.0033 -5.1316
siesta: 3 -3539.5933 -3539.5933 -3539.5933 0.0039 -5.1312
siesta: 4 -3539.5932 -3539.5931 -3539.5931 0.0004 -5.1323
siesta: E_KS(eV) = -3539.5931
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.098037 0.257691 -0.024060
----------------------------------------
Max 0.167098
Res 0.066823 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.167098 constrained
Stress-tensor-Voigt (kbar): 0.14 0.30 -0.28 -0.03
0.14 0.35
Target enthalpy (eV/cell) -3539.5931
siesta: Stress tensor (static) (eV/Ang**3):
0.000087 -0.000017 0.000219
-0.000018 0.000189 0.000085
0.000219 0.000086 -0.000173
siesta: Pressure (static): -0.05449483 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000087 -0.000017 0.000219
-0.000018 0.000189 0.000085
0.000219 0.000086 -0.000173
siesta: Pressure (total): -0.05449483 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.582 0.345 0.574 0.528 0.560 0.437 0.124 0.079
2 3.239 0.588 0.345 0.551 0.530 0.585 0.315 0.120 0.205
3 3.242 0.587 0.349 0.570 0.520 0.573 0.128 0.142 0.373
4 3.234 0.578 0.354 0.563 0.514 0.580 0.095 0.149 0.401
5 3.236 0.583 0.350 0.569 0.517 0.574 0.277 0.142 0.225
6 3.229 0.583 0.345 0.574 0.528 0.560 0.435 0.125 0.079
7 3.238 0.587 0.345 0.555 0.530 0.582 0.318 0.118 0.204
8 3.243 0.586 0.349 0.566 0.520 0.577 0.125 0.141 0.379
9 3.238 0.578 0.355 0.563 0.515 0.581 0.095 0.151 0.399
10 3.237 0.581 0.352 0.565 0.518 0.575 0.273 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.462 0.678 0.228 1.268 1.104 0.759 0.078 0.195
12 4.755 0.418 0.696 0.809 1.239 0.519 0.392 0.103 0.579
13 4.765 0.436 0.690 1.202 1.209 0.174 0.134 0.121 0.800
14 4.764 0.433 0.691 0.926 1.209 0.444 0.314 0.121 0.627
15 4.764 0.437 0.688 0.301 1.236 1.045 0.719 0.102 0.236
16 4.772 0.460 0.679 0.224 1.266 1.107 0.763 0.079 0.193
17 4.755 0.418 0.696 0.813 1.242 0.509 0.390 0.101 0.586
18 4.761 0.427 0.694 1.206 1.203 0.166 0.132 0.125 0.808
19 4.762 0.430 0.692 0.939 1.190 0.446 0.306 0.133 0.626
20 4.765 0.438 0.688 0.308 1.229 1.043 0.715 0.107 0.237
mulliken: Qtot = 80.000
cgvc: Finished line minimization 62. Mean atomic displacement = 0.0097
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 66
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.687 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.360377 -0.789348 4.447316
-0.800907 21.308757 1.459070
0.769698 0.254552 3.716714
outcell: Cell vector modules (Ang) : 22.812017 21.373663 3.804102
outcell: Cell angles (23,13,12) (deg): 82.7715 67.2638 93.3203
outcell: Cell volume (Ang**3) : 1685.5200
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.100 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5956 -3539.6049 -3539.6049 0.0036 -5.1296
siesta: 2 -3539.5964 -3539.5949 -3539.5949 0.0049 -5.1513
siesta: 3 -3539.5954 -3539.5991 -3539.5991 0.0015 -5.1327
siesta: 4 -3539.5953 -3539.5957 -3539.5957 0.0004 -5.1314
siesta: E_KS(eV) = -3539.5954
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.083219 0.265895 -0.025875
----------------------------------------
Max 0.155410
Res 0.061559 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.155410 constrained
Stress-tensor-Voigt (kbar): 0.16 0.20 -0.19 0.04
0.16 0.38
Target enthalpy (eV/cell) -3539.5954
siesta: Stress tensor (static) (eV/Ang**3):
0.000099 0.000029 0.000236
0.000027 0.000122 0.000100
0.000240 0.000102 -0.000122
siesta: Pressure (static): -0.05339846 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000099 0.000029 0.000236
0.000027 0.000122 0.000100
0.000240 0.000102 -0.000122
siesta: Pressure (total): -0.05339846 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.582 0.345 0.573 0.529 0.559 0.437 0.124 0.079
2 3.240 0.588 0.345 0.550 0.530 0.586 0.315 0.120 0.205
3 3.241 0.587 0.349 0.570 0.521 0.573 0.128 0.141 0.372
4 3.234 0.578 0.353 0.563 0.514 0.579 0.095 0.149 0.401
5 3.236 0.583 0.350 0.569 0.518 0.574 0.276 0.142 0.225
6 3.229 0.583 0.345 0.573 0.529 0.560 0.435 0.125 0.079
7 3.238 0.588 0.344 0.554 0.530 0.583 0.317 0.118 0.204
8 3.245 0.587 0.349 0.566 0.521 0.577 0.125 0.141 0.378
9 3.236 0.578 0.355 0.563 0.515 0.581 0.095 0.151 0.399
10 3.236 0.581 0.352 0.565 0.518 0.575 0.273 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.462 0.678 0.231 1.267 1.102 0.758 0.079 0.196
12 4.754 0.416 0.697 0.807 1.239 0.519 0.394 0.103 0.579
13 4.766 0.437 0.689 1.202 1.209 0.175 0.134 0.120 0.799
14 4.764 0.434 0.691 0.926 1.208 0.446 0.313 0.121 0.625
15 4.764 0.437 0.688 0.302 1.235 1.044 0.718 0.103 0.237
16 4.772 0.460 0.679 0.225 1.266 1.106 0.762 0.079 0.194
17 4.756 0.420 0.696 0.813 1.243 0.511 0.389 0.100 0.584
18 4.761 0.428 0.694 1.207 1.203 0.167 0.131 0.125 0.807
19 4.762 0.430 0.692 0.939 1.190 0.446 0.306 0.133 0.626
20 4.764 0.438 0.688 0.309 1.228 1.041 0.714 0.108 0.238
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 67
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.678 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.375505 -0.791447 4.485734
-0.803249 21.290488 1.470871
0.776145 0.256528 3.730855
outcell: Cell vector modules (Ang) : 22.834435 21.356347 3.819357
outcell: Cell angles (23,13,12) (deg): 82.7273 67.1266 93.3181
outcell: Cell volume (Ang**3) : 1690.5579
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.303 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5954 -3539.6079 -3539.6079 0.0056 -5.1281
siesta: 2 -3539.5972 -3539.5936 -3539.5936 0.0077 -5.1881
siesta: 3 -3539.5949 -3539.5996 -3539.5996 0.0024 -5.1502
siesta: 4 -3539.5947 -3539.5950 -3539.5950 0.0007 -5.1438
siesta: E_KS(eV) = -3539.5947
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.077850 0.274581 -0.035786
----------------------------------------
Max 0.497771
Res 0.132842 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.497771 constrained
Stress-tensor-Voigt (kbar): 0.26 0.05 -0.17 0.12
0.19 0.46
Target enthalpy (eV/cell) -3539.5947
siesta: Stress tensor (static) (eV/Ang**3):
0.000160 0.000078 0.000280
0.000075 0.000031 0.000116
0.000285 0.000119 -0.000108
siesta: Pressure (static): -0.04424792 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000160 0.000078 0.000280
0.000075 0.000031 0.000116
0.000285 0.000119 -0.000108
siesta: Pressure (total): -0.04424792 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.228 0.582 0.345 0.572 0.529 0.559 0.438 0.124 0.079
2 3.241 0.588 0.345 0.549 0.531 0.587 0.315 0.120 0.206
3 3.239 0.587 0.349 0.570 0.521 0.572 0.128 0.140 0.371
4 3.235 0.578 0.353 0.564 0.515 0.579 0.095 0.150 0.402
5 3.238 0.584 0.349 0.569 0.519 0.574 0.275 0.142 0.224
6 3.230 0.584 0.344 0.573 0.530 0.560 0.436 0.124 0.079
7 3.239 0.588 0.343 0.554 0.532 0.584 0.317 0.117 0.204
8 3.247 0.588 0.348 0.567 0.522 0.578 0.125 0.142 0.378
9 3.234 0.578 0.355 0.562 0.515 0.580 0.095 0.150 0.399
10 3.235 0.581 0.351 0.565 0.518 0.574 0.272 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.464 0.678 0.235 1.265 1.098 0.755 0.079 0.198
12 4.753 0.414 0.699 0.804 1.238 0.520 0.396 0.104 0.579
13 4.766 0.438 0.689 1.201 1.210 0.177 0.134 0.120 0.798
14 4.765 0.434 0.690 0.926 1.208 0.449 0.313 0.121 0.623
15 4.764 0.437 0.688 0.305 1.235 1.042 0.716 0.103 0.238
16 4.771 0.460 0.679 0.226 1.265 1.104 0.761 0.080 0.195
17 4.757 0.423 0.694 0.814 1.244 0.514 0.388 0.099 0.582
18 4.762 0.428 0.693 1.208 1.203 0.168 0.131 0.125 0.805
19 4.762 0.429 0.693 0.938 1.190 0.446 0.306 0.133 0.626
20 4.764 0.437 0.688 0.311 1.227 1.039 0.713 0.109 0.240
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 68
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.683 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.367055 -0.790275 4.464276
-0.801941 21.300692 1.464280
0.772544 0.255424 3.722957
outcell: Cell vector modules (Ang) : 22.821908 21.366018 3.810836
outcell: Cell angles (23,13,12) (deg): 82.7520 67.2032 93.3194
outcell: Cell volume (Ang**3) : 1687.7458
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.189 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5959 -3539.5856 -3539.5856 0.0366 -5.1447
siesta: 2 -3539.5964 -3539.5953 -3539.5953 0.0044 -5.1299
siesta: 3 -3539.5959 -3539.5947 -3539.5947 0.0028 -5.1292
siesta: 4 -3539.5956 -3539.5954 -3539.5954 0.0004 -5.1327
siesta: E_KS(eV) = -3539.5955
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.077129 0.277145 -0.024779
----------------------------------------
Max 0.284780
Res 0.086452 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.284780 constrained
Stress-tensor-Voigt (kbar): 0.28 0.12 -0.17 0.07
0.17 0.43
Target enthalpy (eV/cell) -3539.5955
siesta: Stress tensor (static) (eV/Ang**3):
0.000174 0.000044 0.000270
0.000044 0.000076 0.000104
0.000271 0.000104 -0.000106
siesta: Pressure (static): -0.07685341 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000174 0.000044 0.000270
0.000044 0.000076 0.000104
0.000271 0.000104 -0.000106
siesta: Pressure (total): -0.07685341 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.228 0.582 0.345 0.572 0.529 0.559 0.438 0.124 0.079
2 3.240 0.588 0.345 0.550 0.530 0.587 0.315 0.120 0.206
3 3.240 0.587 0.349 0.570 0.521 0.573 0.128 0.141 0.372
4 3.235 0.578 0.353 0.563 0.515 0.579 0.095 0.149 0.402
5 3.237 0.584 0.350 0.569 0.518 0.574 0.276 0.142 0.225
6 3.230 0.584 0.345 0.573 0.529 0.560 0.435 0.124 0.079
7 3.238 0.588 0.344 0.554 0.531 0.583 0.317 0.117 0.204
8 3.246 0.587 0.349 0.566 0.521 0.577 0.125 0.142 0.378
9 3.235 0.578 0.355 0.562 0.515 0.580 0.095 0.150 0.399
10 3.236 0.581 0.352 0.565 0.518 0.574 0.273 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.463 0.678 0.232 1.266 1.100 0.757 0.079 0.197
12 4.754 0.415 0.698 0.806 1.239 0.520 0.394 0.103 0.579
13 4.766 0.437 0.689 1.201 1.209 0.176 0.134 0.120 0.799
14 4.764 0.434 0.690 0.926 1.208 0.447 0.313 0.121 0.624
15 4.764 0.437 0.688 0.304 1.235 1.043 0.717 0.103 0.237
16 4.771 0.460 0.679 0.225 1.265 1.105 0.762 0.080 0.195
17 4.756 0.421 0.695 0.813 1.243 0.512 0.389 0.100 0.583
18 4.761 0.428 0.693 1.207 1.203 0.168 0.131 0.125 0.806
19 4.762 0.429 0.693 0.939 1.190 0.446 0.306 0.133 0.626
20 4.764 0.437 0.688 0.310 1.228 1.041 0.714 0.108 0.239
mulliken: Qtot = 80.000
cgvc: Finished line minimization 63. Mean atomic displacement = 0.0165
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 69
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.673 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.380100 -0.793177 4.500255
-0.805084 21.280373 1.475026
0.778552 0.257207 3.738023
outcell: Cell vector modules (Ang) : 22.841855 21.346619 3.826894
outcell: Cell angles (23,13,12) (deg): 82.7139 67.0804 93.3225
outcell: Cell volume (Ang**3) : 1692.9792
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.410 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5990 -3539.6229 -3539.6229 0.0066 -5.1346
siesta: 2 -3539.5997 -3539.5979 -3539.5979 0.0052 -5.1468
siesta: 3 -3539.5987 -3539.6039 -3539.6039 0.0019 -5.1375
siesta: 4 -3539.5985 -3539.5992 -3539.5992 0.0005 -5.1366
siesta: E_KS(eV) = -3539.5987
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.079587 0.284997 -0.041516
----------------------------------------
Max 0.147692
Res 0.046190 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.147692 constrained
Stress-tensor-Voigt (kbar): 0.23 -0.13 -0.13 0.01
0.13 0.46
Target enthalpy (eV/cell) -3539.5987
siesta: Stress tensor (static) (eV/Ang**3):
0.000143 0.000008 0.000286
0.000003 -0.000082 0.000077
0.000290 0.000081 -0.000081
siesta: Pressure (static): 0.01086447 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000143 0.000008 0.000286
0.000003 -0.000082 0.000077
0.000290 0.000081 -0.000081
siesta: Pressure (total): 0.01086447 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.583 0.345 0.571 0.530 0.560 0.438 0.123 0.079
2 3.240 0.588 0.345 0.548 0.531 0.587 0.314 0.120 0.206
3 3.242 0.588 0.348 0.571 0.521 0.572 0.129 0.140 0.372
4 3.233 0.578 0.353 0.563 0.515 0.578 0.095 0.149 0.401
5 3.237 0.584 0.350 0.569 0.519 0.574 0.275 0.143 0.225
6 3.230 0.584 0.344 0.573 0.530 0.560 0.436 0.124 0.079
7 3.238 0.588 0.343 0.553 0.532 0.584 0.317 0.117 0.204
8 3.243 0.587 0.349 0.566 0.522 0.577 0.125 0.141 0.377
9 3.237 0.579 0.354 0.563 0.515 0.580 0.095 0.151 0.400
10 3.237 0.582 0.351 0.565 0.519 0.575 0.272 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.463 0.679 0.236 1.264 1.096 0.755 0.080 0.199
12 4.753 0.414 0.698 0.804 1.239 0.522 0.395 0.103 0.578
13 4.766 0.438 0.689 1.200 1.209 0.178 0.135 0.120 0.797
14 4.763 0.432 0.692 0.924 1.206 0.448 0.315 0.123 0.624
15 4.765 0.437 0.688 0.307 1.234 1.041 0.715 0.103 0.238
16 4.772 0.462 0.679 0.228 1.265 1.104 0.760 0.080 0.195
17 4.756 0.421 0.695 0.812 1.242 0.514 0.390 0.100 0.582
18 4.761 0.427 0.694 1.207 1.202 0.168 0.131 0.126 0.806
19 4.762 0.430 0.692 0.939 1.192 0.447 0.305 0.132 0.625
20 4.765 0.438 0.687 0.314 1.227 1.040 0.711 0.108 0.239
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 70
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.658 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.400973 -0.797820 4.557821
-0.810114 21.247864 1.492220
0.788163 0.260059 3.762130
outcell: Cell vector modules (Ang) : 22.873868 21.315598 3.852590
outcell: Cell angles (23,13,12) (deg): 82.6532 66.8851 93.3273
outcell: Cell volume (Ang**3) : 1701.3196
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.765 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5937 -3539.6247 -3539.6247 0.0113 -5.1431
siesta: 2 -3539.5958 -3539.5910 -3539.5910 0.0086 -5.1895
siesta: 3 -3539.5930 -3539.5993 -3539.5993 0.0031 -5.1617
siesta: 4 -3539.5925 -3539.5930 -3539.5930 0.0008 -5.1536
siesta: E_KS(eV) = -3539.5925
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.056516 0.281399 -0.076851
----------------------------------------
Max 0.572885
Res 0.156539 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.572885 constrained
Stress-tensor-Voigt (kbar): 0.23 -0.46 -0.06 -0.09
0.08 0.51
Target enthalpy (eV/cell) -3539.5925
siesta: Stress tensor (static) (eV/Ang**3):
0.000144 -0.000050 0.000315
-0.000058 -0.000288 0.000043
0.000321 0.000048 -0.000035
siesta: Pressure (static): 0.09524408 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000144 -0.000050 0.000315
-0.000058 -0.000288 0.000043
0.000321 0.000048 -0.000035
siesta: Pressure (total): 0.09524408 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.583 0.344 0.569 0.532 0.560 0.439 0.123 0.079
2 3.239 0.589 0.344 0.546 0.533 0.589 0.312 0.119 0.207
3 3.244 0.588 0.348 0.573 0.522 0.572 0.130 0.140 0.372
4 3.230 0.577 0.353 0.562 0.515 0.577 0.095 0.149 0.401
5 3.238 0.584 0.349 0.569 0.520 0.574 0.274 0.143 0.224
6 3.231 0.585 0.344 0.571 0.532 0.561 0.437 0.123 0.079
7 3.238 0.589 0.343 0.552 0.533 0.585 0.316 0.116 0.205
8 3.238 0.588 0.348 0.564 0.523 0.576 0.124 0.140 0.375
9 3.239 0.579 0.354 0.563 0.516 0.580 0.095 0.151 0.401
10 3.240 0.584 0.350 0.567 0.521 0.575 0.271 0.148 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.464 0.679 0.242 1.260 1.088 0.753 0.082 0.203
12 4.753 0.414 0.699 0.800 1.240 0.526 0.397 0.102 0.576
13 4.767 0.439 0.689 1.198 1.210 0.182 0.137 0.119 0.795
14 4.761 0.428 0.694 0.921 1.203 0.450 0.317 0.125 0.624
15 4.765 0.439 0.687 0.313 1.233 1.039 0.711 0.104 0.239
16 4.772 0.464 0.678 0.231 1.264 1.101 0.758 0.080 0.196
17 4.756 0.421 0.695 0.809 1.241 0.517 0.391 0.101 0.580
18 4.760 0.425 0.694 1.207 1.200 0.170 0.132 0.127 0.806
19 4.763 0.432 0.691 0.940 1.193 0.448 0.305 0.131 0.624
20 4.766 0.441 0.686 0.321 1.225 1.039 0.705 0.109 0.240
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 71
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.672 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.381452 -0.793478 4.503982
-0.805410 21.278269 1.476139
0.779174 0.257392 3.739584
outcell: Cell vector modules (Ang) : 22.843924 21.344610 3.828557
outcell: Cell angles (23,13,12) (deg): 82.7100 67.0678 93.3228
outcell: Cell volume (Ang**3) : 1693.5205
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.433 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.5996 -3539.5509 -3539.5509 0.0368 -5.1479
siesta: 2 -3539.6014 -3539.5972 -3539.5972 0.0079 -5.1487
siesta: 3 -3539.5993 -3539.5932 -3539.5932 0.0041 -5.1397
siesta: 4 -3539.5985 -3539.5972 -3539.5972 0.0007 -5.1344
siesta: E_KS(eV) = -3539.5979
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.077821 0.285264 -0.043587
----------------------------------------
Max 0.150456
Res 0.048968 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.150456 constrained
Stress-tensor-Voigt (kbar): 0.27 -0.10 -0.11 0.02
0.13 0.47
Target enthalpy (eV/cell) -3539.5979
siesta: Stress tensor (static) (eV/Ang**3):
0.000166 0.000011 0.000296
0.000013 -0.000061 0.000083
0.000296 0.000082 -0.000069
siesta: Pressure (static): -0.01888478 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000166 0.000011 0.000296
0.000013 -0.000061 0.000083
0.000296 0.000082 -0.000069
siesta: Pressure (total): -0.01888478 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.583 0.345 0.571 0.530 0.560 0.438 0.123 0.079
2 3.240 0.588 0.345 0.548 0.531 0.588 0.314 0.120 0.206
3 3.242 0.588 0.348 0.571 0.521 0.572 0.129 0.140 0.372
4 3.233 0.578 0.353 0.563 0.515 0.578 0.095 0.149 0.401
5 3.237 0.584 0.350 0.569 0.519 0.574 0.275 0.143 0.225
6 3.230 0.584 0.344 0.572 0.530 0.560 0.436 0.124 0.079
7 3.238 0.588 0.343 0.553 0.532 0.584 0.317 0.117 0.204
8 3.243 0.588 0.349 0.565 0.522 0.577 0.125 0.141 0.377
9 3.237 0.578 0.354 0.563 0.516 0.580 0.095 0.151 0.400
10 3.238 0.582 0.351 0.565 0.519 0.574 0.272 0.148 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.463 0.678 0.236 1.264 1.095 0.755 0.080 0.199
12 4.753 0.414 0.698 0.803 1.239 0.522 0.396 0.103 0.578
13 4.766 0.438 0.689 1.200 1.209 0.178 0.135 0.120 0.797
14 4.763 0.431 0.692 0.924 1.206 0.448 0.315 0.122 0.624
15 4.764 0.437 0.688 0.307 1.234 1.041 0.715 0.104 0.238
16 4.771 0.462 0.679 0.227 1.264 1.103 0.760 0.080 0.195
17 4.756 0.421 0.695 0.812 1.242 0.514 0.390 0.100 0.582
18 4.761 0.427 0.694 1.207 1.202 0.168 0.131 0.126 0.806
19 4.762 0.430 0.692 0.939 1.191 0.447 0.306 0.132 0.625
20 4.765 0.438 0.687 0.314 1.227 1.040 0.710 0.109 0.240
mulliken: Qtot = 80.000
cgvc: Finished line minimization 64. Mean atomic displacement = 0.0182
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 72
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.664 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.383302 -0.797301 4.520659
-0.809382 21.261862 1.481620
0.781816 0.258244 3.755486
outcell: Cell vector modules (Ang) : 22.849163 21.328785 3.844685
outcell: Cell angles (23,13,12) (deg): 82.6982 67.0382 93.3374
outcell: Cell volume (Ang**3) : 1699.2732
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.602 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6019 -3539.6458 -3539.6458 0.0146 -5.1658
siesta: 2 -3539.6271 -3539.5872 -3539.5872 0.0373 -5.2372
siesta: 3 -3539.5979 -3539.6258 -3539.6258 0.0068 -5.1500
siesta: 4 -3539.5976 -3539.6002 -3539.6002 0.0016 -5.1573
siesta: 5 -3539.5976 -3539.5991 -3539.5991 0.0012 -5.1559
siesta: 6 -3539.5976 -3539.5981 -3539.5981 0.0008 -5.1529
siesta: E_KS(eV) = -3539.5974
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.069911 0.305622 -0.067192
----------------------------------------
Max 0.425002
Res 0.145574 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.425002 constrained
Stress-tensor-Voigt (kbar): -0.70 0.01 -0.15 -0.08
0.14 0.21
Target enthalpy (eV/cell) -3539.5974
siesta: Stress tensor (static) (eV/Ang**3):
-0.000438 -0.000049 0.000133
-0.000049 0.000003 0.000087
0.000132 0.000087 -0.000093
siesta: Pressure (static): 0.28156291 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000438 -0.000049 0.000133
-0.000049 0.000003 0.000087
0.000132 0.000087 -0.000093
siesta: Pressure (total): 0.28156291 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.583 0.344 0.571 0.531 0.560 0.438 0.123 0.079
2 3.236 0.589 0.344 0.547 0.533 0.589 0.311 0.118 0.204
3 3.248 0.588 0.348 0.573 0.522 0.573 0.130 0.141 0.373
4 3.233 0.578 0.353 0.563 0.515 0.577 0.095 0.150 0.402
5 3.238 0.584 0.349 0.569 0.519 0.573 0.275 0.143 0.225
6 3.227 0.584 0.344 0.572 0.531 0.559 0.435 0.123 0.078
7 3.238 0.589 0.343 0.553 0.533 0.585 0.316 0.116 0.204
8 3.246 0.588 0.348 0.566 0.523 0.578 0.125 0.141 0.376
9 3.240 0.578 0.354 0.562 0.515 0.580 0.096 0.152 0.402
10 3.234 0.582 0.351 0.565 0.519 0.573 0.271 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.776 0.475 0.673 0.245 1.265 1.096 0.746 0.078 0.198
12 4.753 0.414 0.699 0.802 1.239 0.524 0.395 0.103 0.578
13 4.764 0.434 0.692 1.195 1.208 0.178 0.138 0.121 0.798
14 4.764 0.433 0.691 0.924 1.207 0.450 0.314 0.122 0.623
15 4.762 0.433 0.691 0.308 1.231 1.037 0.716 0.106 0.241
16 4.772 0.465 0.678 0.231 1.264 1.101 0.758 0.079 0.196
17 4.756 0.421 0.696 0.811 1.241 0.515 0.389 0.101 0.582
18 4.761 0.427 0.693 1.207 1.202 0.171 0.131 0.126 0.804
19 4.759 0.424 0.696 0.935 1.191 0.442 0.308 0.133 0.630
20 4.764 0.436 0.689 0.315 1.224 1.038 0.711 0.110 0.240
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 73
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.669 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.382289 -0.795208 4.511530
-0.807208 21.270843 1.478620
0.780370 0.257777 3.746781
outcell: Cell vector modules (Ang) : 22.846294 21.337447 3.835857
outcell: Cell angles (23,13,12) (deg): 82.7047 67.0544 93.3294
outcell: Cell volume (Ang**3) : 1696.1257
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.509 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6013 -3539.5681 -3539.5681 0.0281 -5.1504
siesta: 2 -3539.6091 -3539.5968 -3539.5968 0.0201 -5.2027
siesta: 3 -3539.6002 -3539.5827 -3539.5827 0.0147 -5.1440
siesta: 4 -3539.6000 -3539.5981 -3539.5981 0.0011 -5.1409
siesta: 5 -3539.6000 -3539.5989 -3539.5989 0.0007 -5.1415
siesta: E_KS(eV) = -3539.5994
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.084413 0.289280 -0.050227
----------------------------------------
Max 0.181831
Res 0.060657 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.181831 constrained
Stress-tensor-Voigt (kbar): -0.17 -0.07 -0.10 -0.03
0.13 0.35
Target enthalpy (eV/cell) -3539.5994
siesta: Stress tensor (static) (eV/Ang**3):
-0.000109 -0.000019 0.000218
-0.000018 -0.000042 0.000081
0.000217 0.000081 -0.000061
siesta: Pressure (static): 0.11297830 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000109 -0.000019 0.000218
-0.000018 -0.000042 0.000081
0.000217 0.000081 -0.000061
siesta: Pressure (total): 0.11297830 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.583 0.345 0.571 0.531 0.560 0.438 0.123 0.079
2 3.238 0.589 0.344 0.548 0.532 0.588 0.313 0.119 0.205
3 3.245 0.588 0.348 0.572 0.522 0.573 0.129 0.141 0.372
4 3.233 0.578 0.353 0.563 0.515 0.578 0.095 0.150 0.401
5 3.238 0.584 0.349 0.569 0.519 0.574 0.275 0.143 0.225
6 3.229 0.584 0.344 0.572 0.531 0.560 0.436 0.123 0.079
7 3.238 0.589 0.343 0.553 0.532 0.584 0.316 0.116 0.204
8 3.244 0.588 0.348 0.566 0.522 0.577 0.125 0.141 0.377
9 3.238 0.579 0.354 0.562 0.515 0.580 0.095 0.151 0.401
10 3.236 0.582 0.351 0.565 0.519 0.574 0.271 0.147 0.226
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.773 0.468 0.676 0.240 1.264 1.095 0.751 0.080 0.199
12 4.753 0.414 0.698 0.803 1.239 0.523 0.396 0.103 0.578
13 4.765 0.436 0.690 1.198 1.209 0.178 0.136 0.120 0.798
14 4.763 0.432 0.691 0.924 1.206 0.449 0.314 0.122 0.624
15 4.764 0.436 0.689 0.308 1.233 1.039 0.715 0.104 0.240
16 4.771 0.463 0.678 0.229 1.264 1.102 0.759 0.079 0.196
17 4.756 0.421 0.695 0.812 1.241 0.515 0.389 0.101 0.582
18 4.761 0.427 0.694 1.207 1.202 0.169 0.131 0.126 0.805
19 4.761 0.427 0.694 0.937 1.191 0.445 0.307 0.133 0.627
20 4.764 0.438 0.688 0.315 1.225 1.039 0.711 0.109 0.240
mulliken: Qtot = 80.000
cgvc: Finished line minimization 65. Mean atomic displacement = 0.0082
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 74
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.666 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.384933 -0.796568 4.514990
-0.808640 21.264457 1.479615
0.780869 0.257906 3.753836
outcell: Cell vector modules (Ang) : 22.849615 21.331204 3.842858
outcell: Cell angles (23,13,12) (deg): 82.7062 67.0613 93.3356
outcell: Cell volume (Ang**3) : 1699.0465
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.571 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6026 -3539.6207 -3539.6207 0.0114 -5.1560
siesta: 2 -3539.6081 -3539.5997 -3539.5997 0.0120 -5.1813
siesta: 3 -3539.6018 -3539.6129 -3539.6129 0.0068 -5.1551
siesta: 4 -3539.6018 -3539.6027 -3539.6027 0.0007 -5.1581
siesta: E_KS(eV) = -3539.6023
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.069375 0.297670 -0.064570
----------------------------------------
Max 0.124850
Res 0.045314 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.124850 constrained
Stress-tensor-Voigt (kbar): -0.44 -0.10 -0.11 -0.15
0.10 0.28
Target enthalpy (eV/cell) -3539.6023
siesta: Stress tensor (static) (eV/Ang**3):
-0.000275 -0.000088 0.000175
-0.000094 -0.000061 0.000062
0.000176 0.000065 -0.000071
siesta: Pressure (static): 0.21753552 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000275 -0.000088 0.000175
-0.000094 -0.000061 0.000062
0.000176 0.000065 -0.000071
siesta: Pressure (total): 0.21753552 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.583 0.344 0.571 0.531 0.560 0.438 0.123 0.079
2 3.237 0.589 0.344 0.547 0.533 0.589 0.312 0.118 0.205
3 3.244 0.588 0.348 0.572 0.521 0.573 0.130 0.140 0.372
4 3.233 0.578 0.353 0.563 0.515 0.577 0.095 0.150 0.402
5 3.238 0.585 0.349 0.569 0.520 0.573 0.275 0.143 0.225
6 3.230 0.585 0.344 0.572 0.531 0.561 0.436 0.123 0.078
7 3.239 0.589 0.343 0.553 0.533 0.585 0.316 0.116 0.204
8 3.244 0.588 0.349 0.565 0.523 0.577 0.125 0.141 0.377
9 3.238 0.578 0.354 0.562 0.515 0.580 0.095 0.151 0.401
10 3.237 0.582 0.351 0.565 0.519 0.574 0.271 0.148 0.227
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.775 0.472 0.675 0.243 1.265 1.096 0.748 0.079 0.198
12 4.753 0.414 0.699 0.802 1.239 0.524 0.396 0.103 0.577
13 4.764 0.434 0.692 1.195 1.207 0.178 0.138 0.121 0.799
14 4.763 0.432 0.692 0.923 1.206 0.449 0.315 0.122 0.623
15 4.764 0.437 0.689 0.309 1.233 1.040 0.714 0.104 0.239
16 4.772 0.465 0.677 0.231 1.265 1.103 0.757 0.079 0.195
17 4.756 0.421 0.695 0.812 1.241 0.516 0.389 0.101 0.581
18 4.759 0.424 0.696 1.205 1.200 0.168 0.133 0.127 0.807
19 4.761 0.427 0.694 0.937 1.192 0.444 0.307 0.132 0.628
20 4.764 0.438 0.688 0.316 1.225 1.039 0.710 0.110 0.240
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 75
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.661 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.389163 -0.798745 4.520526
-0.810931 21.254239 1.481208
0.781667 0.258112 3.765123
outcell: Cell vector modules (Ang) : 22.854929 21.321216 3.854060
outcell: Cell angles (23,13,12) (deg): 82.7086 67.0722 93.3455
outcell: Cell volume (Ang**3) : 1703.7167
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.669 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6020 -3539.6297 -3539.6297 0.0089 -5.1851
siesta: 2 -3539.6167 -3539.5942 -3539.5942 0.0197 -5.2525
siesta: 3 -3539.6000 -3539.6180 -3539.6180 0.0044 -5.1828
siesta: 4 -3539.5999 -3539.6012 -3539.6012 0.0007 -5.1865
siesta: E_KS(eV) = -3539.6007
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.036857 0.270728 -0.063330
----------------------------------------
Max 0.429046
Res 0.126528 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.429046 constrained
Stress-tensor-Voigt (kbar): -0.85 -0.08 -0.18 -0.33
0.07 0.18
Target enthalpy (eV/cell) -3539.6007
siesta: Stress tensor (static) (eV/Ang**3):
-0.000531 -0.000198 0.000112
-0.000208 -0.000047 0.000038
0.000114 0.000044 -0.000110
siesta: Pressure (static): 0.36723461 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000531 -0.000198 0.000112
-0.000208 -0.000047 0.000038
0.000114 0.000044 -0.000110
siesta: Pressure (total): 0.36723461 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.228 0.583 0.344 0.571 0.532 0.560 0.437 0.122 0.078
2 3.236 0.589 0.344 0.547 0.534 0.589 0.311 0.118 0.204
3 3.243 0.588 0.348 0.571 0.521 0.573 0.130 0.140 0.372
4 3.233 0.577 0.354 0.562 0.515 0.576 0.095 0.150 0.403
5 3.239 0.585 0.349 0.570 0.521 0.573 0.274 0.143 0.225
6 3.231 0.585 0.343 0.573 0.533 0.562 0.435 0.122 0.078
7 3.239 0.590 0.342 0.554 0.534 0.586 0.315 0.115 0.203
8 3.244 0.588 0.349 0.565 0.523 0.577 0.125 0.141 0.377
9 3.237 0.578 0.354 0.561 0.515 0.579 0.095 0.151 0.402
10 3.240 0.583 0.350 0.565 0.520 0.574 0.272 0.148 0.227
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.776 0.478 0.672 0.247 1.265 1.095 0.744 0.078 0.197
12 4.753 0.414 0.699 0.801 1.239 0.525 0.397 0.102 0.576
13 4.762 0.431 0.694 1.192 1.205 0.178 0.140 0.122 0.800
14 4.763 0.432 0.692 0.922 1.207 0.450 0.316 0.122 0.623
15 4.765 0.439 0.688 0.312 1.232 1.040 0.712 0.104 0.238
16 4.773 0.469 0.676 0.233 1.266 1.103 0.754 0.078 0.194
17 4.756 0.421 0.696 0.811 1.240 0.517 0.390 0.101 0.580
18 4.757 0.419 0.699 1.201 1.198 0.167 0.135 0.129 0.810
19 4.761 0.427 0.694 0.936 1.194 0.443 0.308 0.131 0.628
20 4.764 0.438 0.688 0.318 1.223 1.038 0.709 0.110 0.241
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 76
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.665 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.385442 -0.796830 4.515656
-0.808915 21.263228 1.479807
0.780965 0.257931 3.755193
outcell: Cell vector modules (Ang) : 22.850254 21.330003 3.844205
outcell: Cell angles (23,13,12) (deg): 82.7065 67.0626 93.3368
outcell: Cell volume (Ang**3) : 1699.6082
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.583 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6035 -3539.5720 -3539.5720 0.0269 -5.1726
siesta: 2 -3539.6134 -3539.5979 -3539.5979 0.0163 -5.1932
siesta: 3 -3539.6021 -3539.5851 -3539.5851 0.0146 -5.1622
siesta: 4 -3539.6019 -3539.5997 -3539.5997 0.0013 -5.1574
siesta: 5 -3539.6019 -3539.6005 -3539.6005 0.0008 -5.1584
siesta: E_KS(eV) = -3539.6012
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.065607 0.291548 -0.066616
----------------------------------------
Max 0.161441
Res 0.051733 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.161441 constrained
Stress-tensor-Voigt (kbar): -0.52 -0.06 -0.12 -0.16
0.10 0.26
Target enthalpy (eV/cell) -3539.6012
siesta: Stress tensor (static) (eV/Ang**3):
-0.000326 -0.000103 0.000160
-0.000102 -0.000038 0.000063
0.000160 0.000062 -0.000076
siesta: Pressure (static): 0.23481929 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000326 -0.000103 0.000160
-0.000102 -0.000038 0.000063
0.000160 0.000062 -0.000076
siesta: Pressure (total): 0.23481929 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.583 0.344 0.571 0.531 0.560 0.438 0.123 0.078
2 3.237 0.589 0.344 0.547 0.533 0.589 0.312 0.118 0.205
3 3.244 0.588 0.348 0.572 0.521 0.573 0.130 0.140 0.372
4 3.233 0.578 0.353 0.563 0.515 0.577 0.095 0.150 0.402
5 3.238 0.584 0.349 0.569 0.520 0.573 0.275 0.143 0.225
6 3.230 0.585 0.344 0.572 0.532 0.561 0.436 0.123 0.078
7 3.239 0.589 0.343 0.553 0.533 0.585 0.316 0.116 0.204
8 3.244 0.588 0.348 0.565 0.523 0.577 0.125 0.141 0.377
9 3.237 0.579 0.354 0.562 0.515 0.580 0.095 0.151 0.402
10 3.238 0.582 0.351 0.565 0.520 0.574 0.272 0.148 0.227
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.775 0.473 0.674 0.243 1.264 1.095 0.748 0.079 0.198
12 4.753 0.414 0.699 0.802 1.239 0.524 0.396 0.103 0.577
13 4.764 0.434 0.692 1.195 1.207 0.178 0.138 0.121 0.799
14 4.763 0.432 0.692 0.923 1.206 0.449 0.315 0.122 0.623
15 4.764 0.437 0.689 0.309 1.232 1.040 0.714 0.104 0.239
16 4.772 0.466 0.677 0.231 1.265 1.102 0.757 0.079 0.195
17 4.756 0.421 0.696 0.811 1.241 0.516 0.390 0.101 0.581
18 4.759 0.423 0.696 1.204 1.200 0.168 0.133 0.127 0.807
19 4.761 0.427 0.694 0.936 1.193 0.444 0.307 0.132 0.628
20 4.764 0.438 0.688 0.316 1.224 1.038 0.710 0.110 0.240
mulliken: Qtot = 80.000
cgvc: Finished line minimization 66. Mean atomic displacement = 0.0098
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 77
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.662 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.396627 -0.795755 4.515457
-0.807965 21.257054 1.479348
0.780842 0.257807 3.763373
outcell: Cell vector modules (Ang) : 22.861135 21.323780 3.852162
outcell: Cell angles (23,13,12) (deg): 82.7146 67.0941 93.3317
outcell: Cell volume (Ang**3) : 1703.9197
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.632 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6042 -3539.6144 -3539.6144 0.0060 -5.1791
siesta: 2 -3539.6079 -3539.6017 -3539.6017 0.0103 -5.2108
siesta: 3 -3539.6035 -3539.6087 -3539.6087 0.0026 -5.1847
siesta: 4 -3539.6034 -3539.6038 -3539.6038 0.0006 -5.1858
siesta: E_KS(eV) = -3539.6035
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.065854 0.260807 -0.061893
----------------------------------------
Max 0.233691
Res 0.071301 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.233691 constrained
Stress-tensor-Voigt (kbar): -0.62 0.06 -0.16 -0.15
0.14 0.25
Target enthalpy (eV/cell) -3539.6035
siesta: Stress tensor (static) (eV/Ang**3):
-0.000384 -0.000088 0.000159
-0.000096 0.000040 0.000082
0.000158 0.000086 -0.000097
siesta: Pressure (static): 0.23583699 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000384 -0.000088 0.000159
-0.000096 0.000040 0.000082
0.000158 0.000086 -0.000097
siesta: Pressure (total): 0.23583699 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.226 0.583 0.344 0.571 0.532 0.560 0.437 0.122 0.078
2 3.239 0.589 0.344 0.547 0.534 0.589 0.312 0.118 0.205
3 3.244 0.589 0.347 0.573 0.522 0.574 0.129 0.139 0.371
4 3.234 0.578 0.353 0.563 0.516 0.577 0.095 0.150 0.402
5 3.236 0.584 0.349 0.569 0.520 0.573 0.274 0.143 0.224
6 3.229 0.585 0.343 0.572 0.532 0.560 0.436 0.123 0.078
7 3.237 0.589 0.343 0.553 0.533 0.585 0.316 0.116 0.203
8 3.245 0.588 0.348 0.565 0.523 0.578 0.125 0.141 0.377
9 3.238 0.579 0.354 0.562 0.516 0.579 0.095 0.151 0.402
10 3.239 0.583 0.350 0.565 0.520 0.574 0.271 0.148 0.227
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.774 0.472 0.676 0.243 1.263 1.093 0.749 0.080 0.199
12 4.754 0.416 0.698 0.802 1.240 0.526 0.395 0.102 0.575
13 4.766 0.438 0.690 1.196 1.209 0.182 0.137 0.119 0.795
14 4.761 0.429 0.693 0.921 1.206 0.447 0.316 0.123 0.626
15 4.765 0.439 0.687 0.312 1.233 1.040 0.712 0.104 0.239
16 4.771 0.465 0.678 0.230 1.264 1.101 0.758 0.079 0.196
17 4.756 0.421 0.696 0.812 1.240 0.516 0.389 0.102 0.582
18 4.759 0.423 0.696 1.204 1.201 0.169 0.133 0.127 0.807
19 4.761 0.428 0.694 0.937 1.195 0.442 0.307 0.131 0.629
20 4.765 0.439 0.688 0.318 1.224 1.038 0.708 0.110 0.240
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 78
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.663 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.393701 -0.796036 4.515509
-0.808214 21.258669 1.479468
0.780874 0.257839 3.761233
outcell: Cell vector modules (Ang) : 22.858288 21.325409 3.850080
outcell: Cell angles (23,13,12) (deg): 82.7125 67.0859 93.3331
outcell: Cell volume (Ang**3) : 1702.7915
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.619 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6035 -3539.6000 -3539.6000 0.0063 -5.1801
siesta: 2 -3539.6037 -3539.6034 -3539.6034 0.0024 -5.1752
siesta: 3 -3539.6035 -3539.6021 -3539.6021 0.0026 -5.1771
siesta: 4 -3539.6035 -3539.6032 -3539.6032 0.0004 -5.1769
siesta: E_KS(eV) = -3539.6034
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.074223 0.268351 -0.068812
----------------------------------------
Max 0.145706
Res 0.047742 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.145706 constrained
Stress-tensor-Voigt (kbar): -0.56 0.00 -0.12 -0.15
0.12 0.26
Target enthalpy (eV/cell) -3539.6034
siesta: Stress tensor (static) (eV/Ang**3):
-0.000347 -0.000093 0.000161
-0.000091 0.000002 0.000077
0.000161 0.000076 -0.000072
siesta: Pressure (static): 0.22256626 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000347 -0.000093 0.000161
-0.000091 0.000002 0.000077
0.000161 0.000076 -0.000072
siesta: Pressure (total): 0.22256626 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.227 0.583 0.344 0.571 0.532 0.560 0.437 0.122 0.078
2 3.238 0.589 0.344 0.547 0.533 0.589 0.312 0.118 0.205
3 3.244 0.588 0.348 0.572 0.522 0.573 0.129 0.139 0.371
4 3.234 0.578 0.353 0.563 0.515 0.577 0.095 0.150 0.402
5 3.236 0.584 0.349 0.569 0.520 0.573 0.274 0.143 0.224
6 3.229 0.585 0.344 0.572 0.532 0.561 0.436 0.123 0.078
7 3.238 0.589 0.343 0.553 0.533 0.585 0.316 0.116 0.203
8 3.245 0.588 0.348 0.565 0.523 0.578 0.125 0.141 0.377
9 3.238 0.579 0.354 0.562 0.516 0.579 0.095 0.151 0.402
10 3.239 0.583 0.351 0.565 0.520 0.574 0.272 0.148 0.227
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.774 0.472 0.675 0.243 1.263 1.094 0.749 0.079 0.199
12 4.754 0.416 0.698 0.802 1.240 0.525 0.396 0.102 0.576
13 4.765 0.437 0.690 1.196 1.208 0.181 0.137 0.120 0.796
14 4.762 0.430 0.693 0.922 1.206 0.447 0.316 0.123 0.625
15 4.765 0.439 0.688 0.311 1.233 1.040 0.712 0.104 0.239
16 4.772 0.465 0.678 0.230 1.265 1.101 0.758 0.079 0.195
17 4.756 0.421 0.696 0.812 1.240 0.516 0.389 0.101 0.581
18 4.759 0.423 0.696 1.204 1.200 0.169 0.133 0.127 0.807
19 4.761 0.427 0.694 0.937 1.194 0.443 0.307 0.131 0.629
20 4.765 0.439 0.688 0.317 1.224 1.038 0.708 0.110 0.240
mulliken: Qtot = 80.000
cgvc: Finished line minimization 67. Mean atomic displacement = 0.0073
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 79
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.660 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.408574 -0.793405 4.512059
-0.805713 21.254334 1.477587
0.780235 0.257485 3.767128
outcell: Cell vector modules (Ang) : 22.872086 21.320862 3.855687
outcell: Cell angles (23,13,12) (deg): 82.7248 67.1273 93.3212
outcell: Cell volume (Ang**3) : 1706.5958
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.647 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6059 -3539.6033 -3539.6033 0.0045 -5.1949
siesta: 2 -3539.6087 -3539.6040 -3539.6040 0.0093 -5.2402
siesta: 3 -3539.6054 -3539.6040 -3539.6040 0.0023 -5.2011
siesta: 4 -3539.6053 -3539.6050 -3539.6050 0.0005 -5.2033
siesta: E_KS(eV) = -3539.6051
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.043715 0.264758 -0.067987
----------------------------------------
Max 0.136988
Res 0.046531 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.136988 constrained
Stress-tensor-Voigt (kbar): -0.36 -0.05 -0.13 -0.05
0.16 0.33
Target enthalpy (eV/cell) -3539.6051
siesta: Stress tensor (static) (eV/Ang**3):
-0.000223 -0.000026 0.000211
-0.000032 -0.000028 0.000097
0.000208 0.000099 -0.000083
siesta: Pressure (static): 0.17830860 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000223 -0.000026 0.000211
-0.000032 -0.000028 0.000097
0.000208 0.000099 -0.000083
siesta: Pressure (total): 0.17830860 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.228 0.583 0.344 0.571 0.532 0.560 0.437 0.122 0.078
2 3.239 0.589 0.344 0.547 0.534 0.589 0.313 0.118 0.205
3 3.242 0.589 0.347 0.572 0.522 0.574 0.128 0.138 0.370
4 3.233 0.578 0.353 0.563 0.516 0.577 0.095 0.150 0.402
5 3.237 0.585 0.349 0.569 0.520 0.573 0.274 0.143 0.224
6 3.229 0.585 0.343 0.572 0.532 0.561 0.435 0.122 0.078
7 3.238 0.589 0.343 0.553 0.533 0.585 0.316 0.116 0.204
8 3.245 0.589 0.348 0.566 0.523 0.578 0.124 0.141 0.377
9 3.237 0.579 0.354 0.562 0.516 0.579 0.095 0.151 0.402
10 3.237 0.582 0.350 0.565 0.520 0.574 0.271 0.147 0.227
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.773 0.470 0.676 0.241 1.263 1.093 0.750 0.080 0.199
12 4.754 0.416 0.698 0.802 1.240 0.526 0.396 0.102 0.575
13 4.766 0.439 0.689 1.196 1.209 0.182 0.137 0.119 0.794
14 4.763 0.432 0.692 0.923 1.208 0.448 0.315 0.122 0.624
15 4.766 0.440 0.687 0.312 1.233 1.040 0.711 0.104 0.238
16 4.771 0.464 0.679 0.230 1.264 1.101 0.758 0.079 0.196
17 4.756 0.421 0.696 0.812 1.240 0.516 0.389 0.101 0.581
18 4.760 0.424 0.695 1.204 1.201 0.170 0.133 0.126 0.806
19 4.760 0.426 0.694 0.936 1.195 0.440 0.307 0.131 0.631
20 4.766 0.441 0.687 0.319 1.224 1.039 0.707 0.109 0.240
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 80
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.657 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.432370 -0.789195 4.506538
-0.801711 21.247399 1.474577
0.779212 0.256918 3.776562
outcell: Cell vector modules (Ang) : 22.894169 21.313589 3.864660
outcell: Cell angles (23,13,12) (deg): 82.7444 67.1934 93.3022
outcell: Cell volume (Ang**3) : 1712.6867
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.690 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6056 -3539.5997 -3539.5997 0.0073 -5.2284
siesta: 2 -3539.6131 -3539.6007 -3539.6007 0.0150 -5.3234
siesta: 3 -3539.6042 -3539.6012 -3539.6012 0.0037 -5.2472
siesta: 4 -3539.6042 -3539.6034 -3539.6034 0.0008 -5.2512
siesta: E_KS(eV) = -3539.6037
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.061520 0.243826 -0.051708
----------------------------------------
Max 0.386362
Res 0.126809 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.386362 constrained
Stress-tensor-Voigt (kbar): 0.07 -0.19 -0.06 0.13
0.19 0.46
Target enthalpy (eV/cell) -3539.6037
siesta: Stress tensor (static) (eV/Ang**3):
0.000046 0.000090 0.000294
0.000080 -0.000115 0.000118
0.000289 0.000121 -0.000035
siesta: Pressure (static): 0.05592883 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000046 0.000090 0.000294
0.000080 -0.000115 0.000118
0.000289 0.000121 -0.000035
siesta: Pressure (total): 0.05592883 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.584 0.344 0.571 0.532 0.560 0.438 0.122 0.078
2 3.241 0.589 0.344 0.547 0.534 0.589 0.314 0.119 0.205
3 3.239 0.589 0.347 0.572 0.523 0.575 0.127 0.137 0.369
4 3.232 0.579 0.352 0.563 0.517 0.577 0.094 0.149 0.401
5 3.239 0.585 0.348 0.570 0.521 0.574 0.273 0.143 0.224
6 3.229 0.585 0.343 0.573 0.533 0.561 0.435 0.121 0.077
7 3.239 0.589 0.342 0.553 0.534 0.585 0.316 0.116 0.204
8 3.246 0.589 0.347 0.566 0.524 0.579 0.124 0.141 0.376
9 3.236 0.579 0.354 0.561 0.516 0.579 0.095 0.150 0.402
10 3.233 0.582 0.350 0.564 0.520 0.573 0.270 0.147 0.227
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.467 0.678 0.239 1.261 1.092 0.753 0.081 0.200
12 4.755 0.417 0.697 0.802 1.240 0.527 0.396 0.101 0.574
13 4.768 0.443 0.687 1.197 1.211 0.185 0.136 0.118 0.792
14 4.764 0.435 0.690 0.924 1.210 0.449 0.314 0.120 0.622
15 4.767 0.442 0.686 0.314 1.233 1.041 0.709 0.103 0.238
16 4.770 0.463 0.680 0.229 1.264 1.099 0.760 0.080 0.197
17 4.757 0.422 0.695 0.814 1.239 0.517 0.388 0.101 0.580
18 4.761 0.426 0.694 1.205 1.202 0.171 0.132 0.125 0.804
19 4.759 0.425 0.695 0.936 1.196 0.436 0.307 0.130 0.634
20 4.767 0.444 0.685 0.321 1.224 1.041 0.705 0.109 0.238
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 81
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.660 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.411786 -0.792837 4.511314
-0.805173 21.253398 1.477180
0.780096 0.257408 3.768402
outcell: Cell vector modules (Ang) : 22.875067 21.319880 3.856898
outcell: Cell angles (23,13,12) (deg): 82.7274 67.1363 93.3186
outcell: Cell volume (Ang**3) : 1707.4177
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.652 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6066 -3539.6051 -3539.6051 0.0343 -5.2342
siesta: 2 -3539.6116 -3539.6031 -3539.6031 0.0123 -5.2327
siesta: 3 -3539.6057 -3539.6048 -3539.6048 0.0148 -5.2036
siesta: 4 -3539.6055 -3539.6049 -3539.6049 0.0015 -5.2048
siesta: 5 -3539.6055 -3539.6051 -3539.6051 0.0005 -5.2069
siesta: E_KS(eV) = -3539.6051
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.051440 0.265479 -0.065882
----------------------------------------
Max 0.170792
Res 0.054584 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.170792 constrained
Stress-tensor-Voigt (kbar): -0.24 -0.07 -0.11 -0.01
0.16 0.37
Target enthalpy (eV/cell) -3539.6051
siesta: Stress tensor (static) (eV/Ang**3):
-0.000151 -0.000006 0.000231
-0.000005 -0.000047 0.000100
0.000232 0.000100 -0.000067
siesta: Pressure (static): 0.14152955 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000151 -0.000006 0.000231
-0.000005 -0.000047 0.000100
0.000232 0.000100 -0.000067
siesta: Pressure (total): 0.14152955 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.228 0.583 0.344 0.571 0.532 0.560 0.437 0.122 0.078
2 3.239 0.589 0.344 0.547 0.534 0.589 0.313 0.118 0.205
3 3.241 0.589 0.347 0.572 0.522 0.574 0.128 0.138 0.370
4 3.233 0.578 0.353 0.563 0.516 0.577 0.095 0.150 0.402
5 3.237 0.585 0.349 0.569 0.520 0.573 0.274 0.143 0.224
6 3.229 0.585 0.343 0.573 0.532 0.561 0.435 0.122 0.078
7 3.239 0.589 0.342 0.553 0.534 0.585 0.316 0.116 0.204
8 3.246 0.589 0.348 0.566 0.523 0.578 0.124 0.141 0.377
9 3.237 0.579 0.354 0.562 0.516 0.579 0.095 0.151 0.402
10 3.236 0.583 0.350 0.565 0.520 0.574 0.271 0.147 0.227
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.773 0.470 0.676 0.241 1.263 1.093 0.751 0.080 0.199
12 4.754 0.416 0.698 0.802 1.240 0.526 0.396 0.102 0.575
13 4.767 0.440 0.689 1.196 1.209 0.183 0.137 0.119 0.794
14 4.763 0.432 0.692 0.922 1.208 0.448 0.315 0.122 0.624
15 4.766 0.440 0.687 0.312 1.233 1.040 0.711 0.104 0.239
16 4.771 0.464 0.679 0.230 1.264 1.101 0.759 0.079 0.196
17 4.756 0.421 0.696 0.812 1.239 0.516 0.389 0.101 0.581
18 4.760 0.425 0.695 1.204 1.201 0.170 0.133 0.126 0.806
19 4.760 0.426 0.694 0.936 1.195 0.439 0.307 0.130 0.631
20 4.766 0.441 0.687 0.319 1.224 1.039 0.707 0.109 0.239
mulliken: Qtot = 80.000
cgvc: Finished line minimization 68. Mean atomic displacement = 0.0088
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 82
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.658 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.431966 -0.789716 4.502668
-0.802214 21.249329 1.473008
0.778559 0.256651 3.775436
outcell: Cell vector modules (Ang) : 22.893028 21.315424 3.863411
outcell: Cell angles (23,13,12) (deg): 82.7515 67.2087 93.3063
outcell: Cell volume (Ang**3) : 1712.4188
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.669 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6082 -3539.6030 -3539.6030 0.0070 -5.2161
siesta: 2 -3539.6120 -3539.6058 -3539.6058 0.0102 -5.2464
siesta: 3 -3539.6075 -3539.6047 -3539.6047 0.0026 -5.2209
siesta: 4 -3539.6074 -3539.6069 -3539.6069 0.0005 -5.2223
siesta: E_KS(eV) = -3539.6071
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.079749 0.262179 -0.051470
----------------------------------------
Max 0.188172
Res 0.055868 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.188172 constrained
Stress-tensor-Voigt (kbar): 0.07 -0.20 -0.07 0.09
0.17 0.46
Target enthalpy (eV/cell) -3539.6071
siesta: Stress tensor (static) (eV/Ang**3):
0.000043 0.000061 0.000290
0.000056 -0.000124 0.000106
0.000285 0.000107 -0.000044
siesta: Pressure (static): 0.06745729 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000043 0.000061 0.000290
0.000056 -0.000124 0.000106
0.000285 0.000107 -0.000044
siesta: Pressure (total): 0.06745729 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.584 0.344 0.571 0.532 0.561 0.438 0.122 0.078
2 3.239 0.589 0.344 0.548 0.534 0.589 0.314 0.118 0.204
3 3.242 0.589 0.347 0.573 0.523 0.575 0.128 0.138 0.370
4 3.230 0.579 0.352 0.563 0.516 0.577 0.094 0.149 0.401
5 3.237 0.585 0.349 0.569 0.521 0.573 0.274 0.143 0.224
6 3.229 0.585 0.343 0.573 0.533 0.561 0.435 0.122 0.078
7 3.239 0.589 0.342 0.553 0.534 0.585 0.317 0.116 0.203
8 3.243 0.589 0.348 0.565 0.523 0.579 0.124 0.140 0.376
9 3.238 0.579 0.353 0.562 0.516 0.579 0.095 0.150 0.402
10 3.236 0.583 0.350 0.565 0.521 0.574 0.270 0.147 0.227
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.468 0.677 0.239 1.262 1.094 0.753 0.080 0.199
12 4.755 0.417 0.697 0.803 1.240 0.526 0.395 0.101 0.575
13 4.768 0.442 0.688 1.197 1.210 0.184 0.136 0.118 0.792
14 4.764 0.435 0.690 0.923 1.210 0.448 0.314 0.120 0.623
15 4.765 0.439 0.688 0.312 1.232 1.040 0.712 0.104 0.239
16 4.771 0.465 0.678 0.230 1.265 1.101 0.758 0.079 0.196
17 4.756 0.421 0.696 0.813 1.239 0.515 0.389 0.102 0.582
18 4.760 0.424 0.696 1.204 1.201 0.169 0.133 0.126 0.806
19 4.762 0.429 0.692 0.939 1.199 0.439 0.305 0.128 0.630
20 4.766 0.441 0.687 0.319 1.224 1.040 0.707 0.109 0.239
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 83
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.658 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.429828 -0.790047 4.503583
-0.802527 21.249760 1.473450
0.778722 0.256731 3.774691
outcell: Cell vector modules (Ang) : 22.891126 21.315896 3.862721
outcell: Cell angles (23,13,12) (deg): 82.7490 67.2011 93.3076
outcell: Cell volume (Ang**3) : 1711.8889
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.667 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6074 -3539.6074 -3539.6074 0.0344 -5.2208
siesta: 2 -3539.6074 -3539.6074 -3539.6074 0.0009 -5.2182
siesta: E_KS(eV) = -3539.6074
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.079246 0.266269 -0.052471
----------------------------------------
Max 0.154795
Res 0.049260 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.154795 constrained
Stress-tensor-Voigt (kbar): 0.05 -0.15 -0.09 0.08
0.17 0.46
Target enthalpy (eV/cell) -3539.6074
siesta: Stress tensor (static) (eV/Ang**3):
0.000031 0.000049 0.000286
0.000049 -0.000096 0.000108
0.000286 0.000108 -0.000056
siesta: Pressure (static): 0.06480656 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000031 0.000049 0.000286
0.000049 -0.000096 0.000108
0.000286 0.000108 -0.000056
siesta: Pressure (total): 0.06480656 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.584 0.344 0.571 0.532 0.561 0.438 0.122 0.078
2 3.239 0.589 0.344 0.548 0.534 0.589 0.314 0.118 0.204
3 3.242 0.589 0.347 0.572 0.523 0.575 0.128 0.138 0.370
4 3.230 0.578 0.352 0.562 0.516 0.577 0.094 0.149 0.401
5 3.237 0.585 0.349 0.569 0.521 0.573 0.274 0.143 0.224
6 3.229 0.585 0.343 0.573 0.533 0.561 0.435 0.122 0.078
7 3.240 0.589 0.342 0.553 0.534 0.585 0.317 0.116 0.204
8 3.244 0.589 0.348 0.565 0.523 0.579 0.124 0.140 0.376
9 3.238 0.579 0.354 0.562 0.516 0.579 0.095 0.151 0.402
10 3.236 0.583 0.350 0.565 0.520 0.574 0.270 0.147 0.227
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.468 0.677 0.239 1.262 1.094 0.752 0.080 0.199
12 4.754 0.417 0.698 0.803 1.240 0.526 0.396 0.101 0.575
13 4.768 0.442 0.688 1.197 1.210 0.184 0.136 0.118 0.793
14 4.764 0.434 0.690 0.923 1.209 0.448 0.315 0.121 0.623
15 4.765 0.439 0.688 0.312 1.232 1.040 0.712 0.104 0.239
16 4.771 0.465 0.679 0.230 1.264 1.101 0.758 0.079 0.196
17 4.756 0.421 0.696 0.813 1.239 0.516 0.389 0.102 0.581
18 4.760 0.424 0.696 1.204 1.201 0.169 0.133 0.126 0.806
19 4.761 0.429 0.693 0.939 1.198 0.439 0.305 0.128 0.630
20 4.766 0.441 0.687 0.319 1.224 1.040 0.707 0.109 0.239
mulliken: Qtot = 80.000
cgvc: Finished line minimization 69. Mean atomic displacement = 0.0079
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 84
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.657 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.446062 -0.788514 4.490222
-0.801110 21.248391 1.467672
0.776375 0.255695 3.780795
outcell: Cell vector modules (Ang) : 22.904357 21.314079 3.868145
outcell: Cell angles (23,13,12) (deg): 82.7812 67.2921 93.3052
outcell: Cell volume (Ang**3) : 1716.5185
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.656 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6099 -3539.6134 -3539.6134 0.0039 -5.2137
siesta: 2 -3539.6119 -3539.6086 -3539.6086 0.0074 -5.2566
siesta: 3 -3539.6096 -3539.6116 -3539.6116 0.0020 -5.2208
siesta: 4 -3539.6095 -3539.6096 -3539.6096 0.0004 -5.2209
siesta: E_KS(eV) = -3539.6095
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.057749 0.231650 -0.061358
----------------------------------------
Max 0.143172
Res 0.054672 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.143172 constrained
Stress-tensor-Voigt (kbar): 0.12 -0.19 -0.03 0.16
0.19 0.46
Target enthalpy (eV/cell) -3539.6095
siesta: Stress tensor (static) (eV/Ang**3):
0.000075 0.000103 0.000294
0.000098 -0.000121 0.000117
0.000290 0.000118 -0.000016
siesta: Pressure (static): 0.03343414 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000075 0.000103 0.000294
0.000098 -0.000121 0.000117
0.000290 0.000118 -0.000016
siesta: Pressure (total): 0.03343414 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.584 0.344 0.572 0.532 0.560 0.438 0.122 0.078
2 3.238 0.590 0.343 0.548 0.534 0.588 0.314 0.117 0.204
3 3.243 0.590 0.347 0.573 0.523 0.575 0.129 0.138 0.371
4 3.229 0.579 0.352 0.562 0.517 0.577 0.094 0.148 0.401
5 3.236 0.585 0.348 0.569 0.521 0.572 0.273 0.142 0.224
6 3.230 0.586 0.343 0.573 0.533 0.561 0.436 0.121 0.078
7 3.240 0.590 0.342 0.554 0.534 0.585 0.316 0.115 0.203
8 3.246 0.589 0.347 0.566 0.524 0.579 0.124 0.140 0.377
9 3.237 0.580 0.353 0.562 0.516 0.579 0.094 0.150 0.402
10 3.235 0.583 0.350 0.564 0.520 0.574 0.270 0.147 0.228
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.468 0.677 0.237 1.263 1.096 0.753 0.080 0.198
12 4.754 0.416 0.698 0.803 1.240 0.525 0.395 0.101 0.575
13 4.768 0.442 0.688 1.198 1.211 0.184 0.136 0.118 0.793
14 4.764 0.436 0.689 0.925 1.211 0.448 0.313 0.119 0.623
15 4.764 0.438 0.688 0.311 1.232 1.040 0.713 0.104 0.239
16 4.771 0.465 0.678 0.229 1.265 1.102 0.758 0.079 0.195
17 4.756 0.421 0.696 0.814 1.239 0.516 0.388 0.101 0.581
18 4.760 0.424 0.695 1.204 1.202 0.170 0.133 0.126 0.806
19 4.762 0.430 0.692 0.940 1.200 0.436 0.304 0.127 0.632
20 4.765 0.439 0.688 0.318 1.223 1.038 0.708 0.110 0.240
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 85
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.656 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.472037 -0.786061 4.468844
-0.798843 21.246200 1.458426
0.772619 0.254038 3.790561
outcell: Cell vector modules (Ang) : 22.925551 21.311175 3.876832
outcell: Cell angles (23,13,12) (deg): 82.8326 67.4374 93.3013
outcell: Cell volume (Ang**3) : 1723.9301
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.385 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6094 -3539.6138 -3539.6138 0.0061 -5.2101
siesta: 2 -3539.6136 -3539.6064 -3539.6064 0.0120 -5.2994
siesta: 3 -3539.6085 -3539.6110 -3539.6110 0.0030 -5.2327
siesta: 4 -3539.6084 -3539.6084 -3539.6084 0.0006 -5.2312
siesta: E_KS(eV) = -3539.6083
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.021303 0.192670 -0.036085
----------------------------------------
Max 0.505909
Res 0.143952 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.505909 constrained
Stress-tensor-Voigt (kbar): 0.26 -0.18 0.01 0.26
0.20 0.49
Target enthalpy (eV/cell) -3539.6083
siesta: Stress tensor (static) (eV/Ang**3):
0.000165 0.000170 0.000311
0.000162 -0.000113 0.000125
0.000305 0.000126 0.000007
siesta: Pressure (static): -0.03133350 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000165 0.000170 0.000311
0.000162 -0.000113 0.000125
0.000305 0.000126 0.000007
siesta: Pressure (total): -0.03133350 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.584 0.343 0.572 0.532 0.560 0.438 0.122 0.079
2 3.236 0.590 0.343 0.548 0.535 0.587 0.314 0.116 0.203
3 3.246 0.590 0.346 0.573 0.523 0.576 0.129 0.138 0.371
4 3.228 0.580 0.352 0.562 0.517 0.577 0.093 0.148 0.400
5 3.234 0.585 0.348 0.569 0.521 0.572 0.273 0.142 0.224
6 3.232 0.586 0.342 0.573 0.534 0.561 0.436 0.121 0.078
7 3.240 0.590 0.341 0.554 0.535 0.585 0.316 0.115 0.202
8 3.249 0.590 0.347 0.566 0.524 0.580 0.124 0.141 0.377
9 3.235 0.580 0.353 0.562 0.517 0.579 0.094 0.149 0.402
10 3.235 0.583 0.350 0.563 0.520 0.573 0.271 0.147 0.229
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.467 0.678 0.234 1.263 1.098 0.755 0.080 0.197
12 4.754 0.415 0.698 0.803 1.240 0.524 0.395 0.101 0.577
13 4.768 0.442 0.687 1.198 1.211 0.184 0.135 0.117 0.792
14 4.766 0.439 0.688 0.927 1.213 0.448 0.311 0.118 0.622
15 4.763 0.436 0.690 0.309 1.231 1.039 0.715 0.105 0.239
16 4.771 0.465 0.678 0.228 1.266 1.104 0.758 0.078 0.194
17 4.757 0.422 0.695 0.816 1.240 0.516 0.387 0.101 0.581
18 4.760 0.425 0.695 1.205 1.203 0.170 0.132 0.125 0.806
19 4.762 0.430 0.692 0.942 1.203 0.432 0.302 0.125 0.634
20 4.763 0.435 0.690 0.315 1.221 1.036 0.711 0.111 0.243
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 86
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.657 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.448836 -0.788252 4.487939
-0.800868 21.248157 1.466684
0.775974 0.255518 3.781838
outcell: Cell vector modules (Ang) : 22.906619 21.313768 3.869072
outcell: Cell angles (23,13,12) (deg): 82.7867 67.3076 93.3048
outcell: Cell volume (Ang**3) : 1717.3098
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.654 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6104 -3539.6014 -3539.6014 0.0058 -5.2438
siesta: 2 -3539.6135 -3539.6082 -3539.6082 0.0105 -5.2229
siesta: 3 -3539.6097 -3539.6052 -3539.6052 0.0026 -5.2182
siesta: 4 -3539.6097 -3539.6088 -3539.6088 0.0005 -5.2187
siesta: E_KS(eV) = -3539.6092
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.056375 0.225496 -0.057223
----------------------------------------
Max 0.146877
Res 0.062115 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.146877 constrained
Stress-tensor-Voigt (kbar): 0.19 -0.19 -0.02 0.17
0.19 0.50
Target enthalpy (eV/cell) -3539.6092
siesta: Stress tensor (static) (eV/Ang**3):
0.000119 0.000097 0.000304
0.000105 -0.000119 0.000118
0.000311 0.000117 -0.000015
siesta: Pressure (static): 0.00812936 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000119 0.000097 0.000304
0.000105 -0.000119 0.000118
0.000311 0.000117 -0.000015
siesta: Pressure (total): 0.00812936 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.584 0.343 0.572 0.532 0.560 0.438 0.122 0.078
2 3.238 0.590 0.343 0.548 0.535 0.588 0.314 0.117 0.203
3 3.244 0.589 0.347 0.572 0.523 0.575 0.129 0.138 0.371
4 3.229 0.579 0.352 0.562 0.517 0.577 0.094 0.148 0.401
5 3.235 0.585 0.348 0.569 0.521 0.572 0.273 0.142 0.224
6 3.230 0.586 0.343 0.573 0.533 0.561 0.436 0.121 0.078
7 3.240 0.590 0.342 0.554 0.534 0.585 0.316 0.115 0.203
8 3.246 0.589 0.347 0.566 0.524 0.579 0.124 0.141 0.377
9 3.237 0.580 0.353 0.562 0.516 0.579 0.094 0.150 0.402
10 3.235 0.583 0.350 0.564 0.520 0.574 0.270 0.147 0.228
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.468 0.677 0.237 1.263 1.096 0.753 0.080 0.198
12 4.754 0.416 0.698 0.803 1.240 0.525 0.395 0.101 0.576
13 4.768 0.442 0.688 1.198 1.211 0.184 0.136 0.118 0.793
14 4.765 0.436 0.689 0.925 1.211 0.448 0.313 0.119 0.623
15 4.764 0.438 0.688 0.310 1.232 1.040 0.713 0.104 0.239
16 4.771 0.465 0.678 0.229 1.265 1.102 0.758 0.079 0.195
17 4.756 0.421 0.696 0.814 1.239 0.516 0.388 0.101 0.581
18 4.760 0.424 0.695 1.204 1.202 0.170 0.133 0.125 0.806
19 4.762 0.430 0.692 0.940 1.200 0.436 0.304 0.127 0.632
20 4.764 0.439 0.688 0.317 1.223 1.038 0.709 0.110 0.241
mulliken: Qtot = 80.000
cgvc: Finished line minimization 70. Mean atomic displacement = 0.0092
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 87
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.657 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.465039 -0.788246 4.467840
-0.800965 21.248611 1.458272
0.772452 0.254017 3.788725
outcell: Cell vector modules (Ang) : 22.918571 21.313647 3.875002
outcell: Cell angles (23,13,12) (deg): 82.8332 67.4340 93.3128
outcell: Cell volume (Ang**3) : 1722.7074
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.458 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6126 -3539.6244 -3539.6244 0.0044 -5.2025
siesta: 2 -3539.6137 -3539.6119 -3539.6119 0.0052 -5.2093
siesta: 3 -3539.6124 -3539.6176 -3539.6176 0.0016 -5.2022
siesta: 4 -3539.6124 -3539.6128 -3539.6128 0.0003 -5.2022
siesta: E_KS(eV) = -3539.6125
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.044269 0.193625 -0.038131
----------------------------------------
Max 0.138342
Res 0.052373 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.138342 constrained
Stress-tensor-Voigt (kbar): 0.11 -0.16 -0.04 0.03
0.15 0.44
Target enthalpy (eV/cell) -3539.6125
siesta: Stress tensor (static) (eV/Ang**3):
0.000069 0.000023 0.000276
0.000019 -0.000103 0.000093
0.000272 0.000094 -0.000022
siesta: Pressure (static): 0.02967468 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000069 0.000023 0.000276
0.000019 -0.000103 0.000093
0.000272 0.000094 -0.000022
siesta: Pressure (total): 0.02967468 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.585 0.343 0.572 0.533 0.560 0.437 0.121 0.078
2 3.238 0.590 0.343 0.549 0.535 0.588 0.314 0.117 0.203
3 3.244 0.590 0.346 0.572 0.523 0.575 0.129 0.137 0.371
4 3.230 0.579 0.352 0.562 0.517 0.577 0.094 0.148 0.401
5 3.235 0.585 0.348 0.569 0.521 0.572 0.273 0.142 0.224
6 3.231 0.586 0.342 0.573 0.533 0.561 0.436 0.121 0.078
7 3.237 0.590 0.342 0.553 0.534 0.584 0.316 0.115 0.203
8 3.246 0.589 0.347 0.565 0.524 0.579 0.124 0.140 0.377
9 3.236 0.580 0.353 0.562 0.517 0.579 0.094 0.150 0.402
10 3.237 0.583 0.350 0.564 0.520 0.574 0.271 0.147 0.229
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.468 0.677 0.235 1.264 1.099 0.754 0.079 0.196
12 4.754 0.416 0.698 0.803 1.241 0.525 0.396 0.101 0.576
13 4.767 0.439 0.689 1.197 1.210 0.182 0.136 0.118 0.795
14 4.765 0.438 0.688 0.927 1.212 0.447 0.312 0.118 0.623
15 4.765 0.438 0.688 0.310 1.232 1.040 0.713 0.104 0.239
16 4.770 0.464 0.679 0.227 1.265 1.103 0.760 0.079 0.195
17 4.756 0.421 0.696 0.814 1.239 0.515 0.388 0.101 0.582
18 4.760 0.423 0.696 1.204 1.202 0.169 0.133 0.125 0.807
19 4.761 0.429 0.693 0.941 1.202 0.433 0.304 0.126 0.634
20 4.764 0.438 0.688 0.317 1.223 1.038 0.709 0.110 0.241
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 88
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.657 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.490963 -0.788236 4.435681
-0.801120 21.249337 1.444812
0.766819 0.251614 3.799745
outcell: Cell vector modules (Ang) : 22.937741 21.313460 3.884505
outcell: Cell angles (23,13,12) (deg): 82.9077 67.6358 93.3254
outcell: Cell volume (Ang**3) : 1731.3467
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.967 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6123 -3539.6304 -3539.6304 0.0070 -5.1800
siesta: 2 -3539.6152 -3539.6104 -3539.6104 0.0082 -5.2166
siesta: 3 -3539.6119 -3539.6197 -3539.6197 0.0025 -5.1915
siesta: 4 -3539.6117 -3539.6121 -3539.6121 0.0004 -5.1890
siesta: E_KS(eV) = -3539.6118
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.030269 0.151844 -0.027381
----------------------------------------
Max 0.379534
Res 0.135656 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.379534 constrained
Stress-tensor-Voigt (kbar): -0.03 -0.11 0.04 -0.18
0.09 0.35
Target enthalpy (eV/cell) -3539.6118
siesta: Stress tensor (static) (eV/Ang**3):
-0.000017 -0.000105 0.000223
-0.000111 -0.000068 0.000058
0.000218 0.000059 0.000023
siesta: Pressure (static): 0.03279625 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000017 -0.000105 0.000223
-0.000111 -0.000068 0.000058
0.000218 0.000059 0.000023
siesta: Pressure (total): 0.03279625 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.231 0.585 0.342 0.573 0.534 0.561 0.437 0.121 0.078
2 3.239 0.591 0.342 0.550 0.536 0.587 0.315 0.116 0.202
3 3.244 0.590 0.346 0.572 0.523 0.575 0.129 0.137 0.372
4 3.233 0.580 0.351 0.563 0.517 0.577 0.094 0.148 0.402
5 3.235 0.586 0.347 0.569 0.522 0.572 0.273 0.141 0.224
6 3.232 0.586 0.342 0.573 0.534 0.561 0.436 0.121 0.078
7 3.234 0.590 0.342 0.553 0.534 0.583 0.317 0.114 0.202
8 3.246 0.589 0.347 0.565 0.523 0.579 0.124 0.140 0.378
9 3.236 0.581 0.352 0.561 0.517 0.578 0.094 0.149 0.403
10 3.240 0.584 0.349 0.564 0.521 0.574 0.271 0.147 0.231
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.773 0.468 0.677 0.232 1.266 1.103 0.756 0.078 0.194
12 4.754 0.415 0.698 0.803 1.241 0.524 0.396 0.100 0.576
13 4.765 0.435 0.691 1.197 1.210 0.179 0.137 0.118 0.798
14 4.766 0.440 0.687 0.930 1.215 0.446 0.310 0.117 0.623
15 4.765 0.439 0.688 0.309 1.233 1.042 0.713 0.103 0.238
16 4.769 0.461 0.680 0.224 1.264 1.104 0.763 0.079 0.194
17 4.755 0.419 0.697 0.814 1.238 0.513 0.388 0.102 0.583
18 4.759 0.422 0.696 1.204 1.203 0.167 0.133 0.125 0.808
19 4.761 0.428 0.693 0.942 1.204 0.428 0.304 0.125 0.637
20 4.764 0.437 0.689 0.316 1.223 1.038 0.710 0.110 0.241
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 89
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.657 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.470252 -0.788244 4.461372
-0.800996 21.248757 1.455565
0.771319 0.253533 3.790941
outcell: Cell vector modules (Ang) : 22.922421 21.313609 3.876912
outcell: Cell angles (23,13,12) (deg): 82.8482 67.4747 93.3153
outcell: Cell volume (Ang**3) : 1724.4446
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 102.359 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6132 -3539.5947 -3539.5947 0.0326 -5.2024
siesta: 2 -3539.6148 -3539.6120 -3539.6120 0.0066 -5.2023
siesta: 3 -3539.6131 -3539.6082 -3539.6082 0.0074 -5.1970
siesta: 4 -3539.6127 -3539.6121 -3539.6121 0.0005 -5.1969
siesta: E_KS(eV) = -3539.6124
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.041302 0.187369 -0.039272
----------------------------------------
Max 0.163078
Res 0.064224 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.163078 constrained
Stress-tensor-Voigt (kbar): 0.09 -0.12 0.00 0.00
0.14 0.42
Target enthalpy (eV/cell) -3539.6124
siesta: Stress tensor (static) (eV/Ang**3):
0.000059 -0.000004 0.000265
-0.000002 -0.000075 0.000089
0.000265 0.000089 -0.000001
siesta: Pressure (static): 0.00893681 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000059 -0.000004 0.000265
-0.000002 -0.000075 0.000089
0.000265 0.000089 -0.000001
siesta: Pressure (total): 0.00893681 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.585 0.343 0.572 0.533 0.560 0.437 0.121 0.078
2 3.238 0.590 0.343 0.549 0.535 0.587 0.314 0.117 0.203
3 3.244 0.590 0.346 0.572 0.523 0.575 0.129 0.137 0.371
4 3.231 0.580 0.352 0.562 0.517 0.577 0.094 0.148 0.402
5 3.235 0.585 0.348 0.569 0.521 0.572 0.273 0.142 0.224
6 3.231 0.586 0.342 0.573 0.533 0.561 0.436 0.121 0.078
7 3.237 0.590 0.342 0.553 0.535 0.584 0.316 0.114 0.202
8 3.246 0.589 0.347 0.565 0.524 0.579 0.124 0.140 0.378
9 3.236 0.580 0.353 0.562 0.517 0.579 0.094 0.150 0.403
10 3.238 0.583 0.350 0.564 0.520 0.574 0.271 0.147 0.230
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.772 0.467 0.677 0.234 1.264 1.099 0.755 0.079 0.196
12 4.754 0.416 0.698 0.803 1.241 0.525 0.396 0.101 0.576
13 4.766 0.439 0.689 1.197 1.211 0.182 0.136 0.118 0.795
14 4.765 0.438 0.688 0.927 1.213 0.447 0.311 0.118 0.623
15 4.764 0.438 0.688 0.310 1.232 1.040 0.713 0.104 0.239
16 4.770 0.463 0.679 0.226 1.265 1.103 0.761 0.079 0.194
17 4.756 0.420 0.696 0.814 1.239 0.515 0.388 0.101 0.582
18 4.759 0.423 0.696 1.204 1.202 0.168 0.133 0.125 0.807
19 4.761 0.429 0.693 0.941 1.202 0.432 0.304 0.126 0.634
20 4.764 0.438 0.689 0.317 1.223 1.038 0.709 0.110 0.241
mulliken: Qtot = 80.000
cgvc: Finished line minimization 71. Mean atomic displacement = 0.0122
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 90
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.658 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.489434 -0.788206 4.429605
-0.801067 21.251079 1.442816
0.765769 0.251266 3.799703
outcell: Cell vector modules (Ang) : 22.935068 21.315060 3.884235
outcell: Cell angles (23,13,12) (deg): 82.9173 67.6646 93.3274
outcell: Cell volume (Ang**3) : 1731.5726
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.946 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6168 -3539.6384 -3539.6384 0.0057 -5.1720
siesta: 2 -3539.6216 -3539.6138 -3539.6138 0.0102 -5.1842
siesta: 3 -3539.6160 -3539.6285 -3539.6285 0.0027 -5.1677
siesta: 4 -3539.6159 -3539.6172 -3539.6172 0.0007 -5.1681
siesta: E_KS(eV) = -3539.6165
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.021757 0.135750 -0.024807
----------------------------------------
Max 0.155097
Res 0.052387 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.155097 constrained
Stress-tensor-Voigt (kbar): -0.20 -0.07 0.04 -0.06
0.14 0.32
Target enthalpy (eV/cell) -3539.6165
siesta: Stress tensor (static) (eV/Ang**3):
-0.000125 -0.000029 0.000212
-0.000037 -0.000044 0.000090
0.000201 0.000089 0.000024
siesta: Pressure (static): 0.07785185 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000125 -0.000029 0.000212
-0.000037 -0.000044 0.000090
0.000201 0.000089 0.000024
siesta: Pressure (total): 0.07785185 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.585 0.342 0.573 0.533 0.560 0.437 0.120 0.078
2 3.239 0.591 0.342 0.550 0.535 0.587 0.316 0.116 0.203
3 3.243 0.590 0.346 0.572 0.523 0.575 0.129 0.137 0.372
4 3.232 0.580 0.351 0.562 0.517 0.576 0.094 0.149 0.403
5 3.235 0.586 0.348 0.569 0.522 0.572 0.273 0.142 0.224
6 3.232 0.587 0.342 0.574 0.534 0.562 0.436 0.120 0.078
7 3.239 0.590 0.341 0.554 0.535 0.584 0.317 0.114 0.202
8 3.245 0.590 0.347 0.565 0.524 0.579 0.123 0.139 0.378
9 3.238 0.581 0.352 0.561 0.517 0.579 0.095 0.150 0.404
10 3.238 0.583 0.349 0.563 0.520 0.573 0.271 0.147 0.231
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.464 0.678 0.230 1.265 1.101 0.757 0.079 0.195
12 4.754 0.416 0.697 0.803 1.242 0.525 0.396 0.100 0.575
13 4.765 0.436 0.691 1.197 1.210 0.179 0.137 0.118 0.798
14 4.764 0.435 0.690 0.926 1.212 0.444 0.313 0.119 0.626
15 4.766 0.440 0.687 0.310 1.234 1.043 0.712 0.103 0.237
16 4.770 0.462 0.679 0.225 1.265 1.105 0.762 0.078 0.194
17 4.756 0.422 0.696 0.815 1.240 0.516 0.388 0.100 0.581
18 4.759 0.421 0.697 1.204 1.203 0.166 0.133 0.125 0.809
19 4.759 0.425 0.695 0.941 1.203 0.426 0.304 0.126 0.639
20 4.765 0.439 0.688 0.317 1.224 1.039 0.709 0.109 0.241
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 91
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.659 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.520125 -0.788146 4.378778
-0.801181 21.254795 1.422418
0.756888 0.247638 3.813722
outcell: Cell vector modules (Ang) : 22.955412 21.317398 3.895983
outcell: Cell angles (23,13,12) (deg): 83.0276 67.9675 93.3466
outcell: Cell volume (Ang**3) : 1742.9772
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.296 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6157 -3539.6479 -3539.6479 0.0086 -5.1211
siesta: 2 -3539.6281 -3539.6081 -3539.6081 0.0162 -5.1697
siesta: 3 -3539.6136 -3539.6328 -3539.6328 0.0043 -5.1265
siesta: 4 -3539.6135 -3539.6150 -3539.6150 0.0010 -5.1281
siesta: 5 -3539.6134 -3539.6142 -3539.6142 0.0006 -5.1264
siesta: E_KS(eV) = -3539.6137
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.032113 0.058069 -0.015850
----------------------------------------
Max 0.414010
Res 0.140164 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.414010 constrained
Stress-tensor-Voigt (kbar): -0.75 0.06 0.15 -0.16
0.13 0.18
Target enthalpy (eV/cell) -3539.6137
siesta: Stress tensor (static) (eV/Ang**3):
-0.000468 -0.000094 0.000117
-0.000099 0.000040 0.000084
0.000110 0.000084 0.000093
siesta: Pressure (static): 0.17844031 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000468 -0.000094 0.000117
-0.000099 0.000040 0.000084
0.000110 0.000084 0.000093
siesta: Pressure (total): 0.17844031 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.228 0.586 0.342 0.574 0.534 0.560 0.436 0.119 0.078
2 3.241 0.591 0.342 0.551 0.536 0.585 0.318 0.116 0.202
3 3.242 0.591 0.345 0.571 0.523 0.575 0.128 0.135 0.373
4 3.234 0.580 0.351 0.561 0.517 0.576 0.095 0.149 0.405
5 3.235 0.586 0.347 0.570 0.522 0.570 0.273 0.141 0.225
6 3.233 0.588 0.341 0.575 0.535 0.563 0.435 0.119 0.078
7 3.242 0.591 0.341 0.555 0.536 0.584 0.319 0.114 0.202
8 3.243 0.590 0.346 0.565 0.524 0.580 0.122 0.138 0.378
9 3.243 0.582 0.352 0.561 0.517 0.578 0.096 0.151 0.407
10 3.238 0.584 0.349 0.562 0.520 0.573 0.271 0.146 0.233
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.770 0.460 0.680 0.224 1.265 1.105 0.762 0.079 0.195
12 4.755 0.417 0.697 0.803 1.244 0.525 0.396 0.098 0.575
13 4.763 0.431 0.693 1.197 1.211 0.174 0.137 0.118 0.803
14 4.761 0.429 0.693 0.925 1.212 0.439 0.315 0.119 0.630
15 4.768 0.444 0.684 0.310 1.237 1.046 0.711 0.101 0.234
16 4.769 0.461 0.680 0.222 1.266 1.107 0.763 0.078 0.193
17 4.758 0.424 0.694 0.815 1.242 0.517 0.387 0.099 0.579
18 4.757 0.418 0.698 1.204 1.203 0.163 0.133 0.125 0.813
19 4.756 0.419 0.698 0.942 1.204 0.416 0.305 0.126 0.647
20 4.766 0.441 0.687 0.317 1.226 1.040 0.708 0.107 0.240
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 92
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.658 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.490027 -0.788205 4.428624
-0.801070 21.251151 1.442423
0.765598 0.251196 3.799974
outcell: Cell vector modules (Ang) : 22.935459 21.315105 3.884461
outcell: Cell angles (23,13,12) (deg): 82.9194 67.6705 93.3278
outcell: Cell volume (Ang**3) : 1731.7928
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.933 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6181 -3539.5744 -3539.5744 0.0277 -5.1756
siesta: 2 -3539.6294 -3539.6110 -3539.6110 0.0155 -5.2225
siesta: 3 -3539.6165 -3539.5967 -3539.5967 0.0123 -5.1668
siesta: 4 -3539.6160 -3539.6133 -3539.6133 0.0011 -5.1660
siesta: 5 -3539.6159 -3539.6143 -3539.6143 0.0005 -5.1666
siesta: E_KS(eV) = -3539.6149
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.020902 0.129883 -0.022951
----------------------------------------
Max 0.156785
Res 0.053283 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.156785 constrained
Stress-tensor-Voigt (kbar): -0.25 -0.02 0.04 -0.07
0.15 0.33
Target enthalpy (eV/cell) -3539.6149
siesta: Stress tensor (static) (eV/Ang**3):
-0.000154 -0.000048 0.000205
-0.000047 -0.000011 0.000092
0.000207 0.000092 0.000025
siesta: Pressure (static): 0.07484765 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000154 -0.000048 0.000205
-0.000047 -0.000011 0.000092
0.000207 0.000092 0.000025
siesta: Pressure (total): 0.07484765 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.585 0.342 0.573 0.533 0.560 0.437 0.120 0.078
2 3.239 0.591 0.342 0.550 0.536 0.586 0.316 0.116 0.203
3 3.243 0.591 0.346 0.572 0.523 0.576 0.129 0.137 0.372
4 3.232 0.580 0.351 0.562 0.517 0.576 0.094 0.148 0.403
5 3.235 0.586 0.348 0.569 0.522 0.571 0.273 0.142 0.224
6 3.232 0.587 0.342 0.574 0.534 0.562 0.436 0.120 0.078
7 3.239 0.590 0.341 0.554 0.535 0.584 0.318 0.114 0.202
8 3.245 0.590 0.347 0.565 0.524 0.580 0.123 0.139 0.378
9 3.239 0.581 0.352 0.561 0.517 0.579 0.095 0.150 0.404
10 3.238 0.583 0.349 0.563 0.520 0.573 0.271 0.147 0.231
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.771 0.464 0.678 0.230 1.265 1.102 0.757 0.079 0.195
12 4.754 0.416 0.698 0.803 1.242 0.525 0.396 0.100 0.575
13 4.765 0.435 0.691 1.197 1.211 0.179 0.137 0.118 0.798
14 4.764 0.435 0.690 0.926 1.213 0.444 0.313 0.118 0.626
15 4.766 0.440 0.687 0.310 1.234 1.043 0.712 0.103 0.237
16 4.770 0.462 0.680 0.225 1.265 1.105 0.762 0.079 0.194
17 4.756 0.422 0.696 0.814 1.240 0.516 0.388 0.101 0.581
18 4.759 0.421 0.697 1.204 1.203 0.166 0.133 0.125 0.810
19 4.759 0.425 0.695 0.942 1.203 0.426 0.304 0.126 0.639
20 4.765 0.439 0.688 0.317 1.224 1.039 0.709 0.109 0.241
mulliken: Qtot = 80.000
cgvc: Finished line minimization 72. Mean atomic displacement = 0.0126
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 93
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.658 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.514405 -0.786294 4.390041
-0.799290 21.253780 1.426608
0.758897 0.248403 3.808095
outcell: Cell vector modules (Ang) : 22.951888 21.316595 3.890915
outcell: Cell angles (23,13,12) (deg): 83.0017 67.8929 93.3329
outcell: Cell volume (Ang**3) : 1739.3317
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.438 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6186 -3539.6325 -3539.6325 0.0094 -5.1398
siesta: 2 -3539.6253 -3539.6142 -3539.6142 0.0148 -5.1995
siesta: 3 -3539.6173 -3539.6255 -3539.6255 0.0030 -5.1420
siesta: 4 -3539.6172 -3539.6178 -3539.6178 0.0008 -5.1419
siesta: E_KS(eV) = -3539.6174
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.039786 0.073334 -0.016767
----------------------------------------
Max 0.392750
Res 0.131432 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.392750 constrained
Stress-tensor-Voigt (kbar): -0.59 0.14 0.08 0.05
0.20 0.23
Target enthalpy (eV/cell) -3539.6174
siesta: Stress tensor (static) (eV/Ang**3):
-0.000366 0.000034 0.000152
0.000028 0.000085 0.000124
0.000142 0.000122 0.000053
siesta: Pressure (static): 0.12153022 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000366 0.000034 0.000152
0.000028 0.000085 0.000124
0.000142 0.000122 0.000053
siesta: Pressure (total): 0.12153022 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.586 0.342 0.574 0.534 0.560 0.437 0.120 0.078
2 3.239 0.591 0.342 0.550 0.536 0.586 0.317 0.116 0.202
3 3.246 0.592 0.345 0.572 0.524 0.576 0.129 0.136 0.373
4 3.234 0.581 0.351 0.562 0.517 0.577 0.094 0.148 0.403
5 3.234 0.585 0.348 0.568 0.521 0.570 0.274 0.142 0.225
6 3.227 0.586 0.342 0.573 0.534 0.560 0.435 0.119 0.078
7 3.239 0.590 0.341 0.554 0.535 0.584 0.319 0.114 0.202
8 3.246 0.590 0.346 0.565 0.524 0.580 0.123 0.139 0.378
9 3.242 0.582 0.352 0.562 0.517 0.579 0.095 0.150 0.406
10 3.236 0.584 0.349 0.563 0.521 0.573 0.270 0.145 0.231
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.769 0.459 0.681 0.226 1.264 1.102 0.762 0.080 0.196
12 4.753 0.415 0.698 0.801 1.243 0.524 0.397 0.099 0.576
13 4.767 0.439 0.688 1.201 1.214 0.178 0.134 0.115 0.797
14 4.763 0.432 0.691 0.927 1.212 0.441 0.312 0.119 0.629
15 4.764 0.437 0.689 0.307 1.233 1.041 0.715 0.103 0.239
16 4.769 0.460 0.680 0.222 1.265 1.105 0.763 0.079 0.194
17 4.756 0.422 0.695 0.814 1.241 0.515 0.387 0.100 0.582
18 4.759 0.421 0.697 1.206 1.205 0.164 0.132 0.124 0.811
19 4.759 0.424 0.695 0.944 1.204 0.422 0.303 0.125 0.642
20 4.766 0.442 0.686 0.317 1.227 1.040 0.708 0.107 0.239
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 94
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.658 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.502531 -0.787225 4.408834
-0.800157 21.252499 1.434311
0.762161 0.249764 3.804140
outcell: Cell vector modules (Ang) : 22.943876 21.315868 3.887769
outcell: Cell angles (23,13,12) (deg): 82.9616 67.7846 93.3305
outcell: Cell volume (Ang**3) : 1735.6601
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.678 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6180 -3539.6084 -3539.6084 0.0086 -5.1541
siesta: 2 -3539.6194 -3539.6171 -3539.6171 0.0066 -5.1582
siesta: 3 -3539.6178 -3539.6130 -3539.6130 0.0043 -5.1491
siesta: 4 -3539.6177 -3539.6170 -3539.6170 0.0005 -5.1501
siesta: E_KS(eV) = -3539.6175
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.031964 0.094996 -0.022157
----------------------------------------
Max 0.180941
Res 0.061878 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.180941 constrained
Stress-tensor-Voigt (kbar): -0.39 0.02 0.06 -0.02
0.17 0.30
Target enthalpy (eV/cell) -3539.6175
siesta: Stress tensor (static) (eV/Ang**3):
-0.000244 -0.000011 0.000184
-0.000010 0.000012 0.000105
0.000187 0.000106 0.000035
siesta: Pressure (static): 0.10550973 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000244 -0.000011 0.000184
-0.000010 0.000012 0.000105
0.000187 0.000106 0.000035
siesta: Pressure (total): 0.10550973 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.585 0.342 0.573 0.534 0.560 0.437 0.120 0.078
2 3.239 0.591 0.342 0.550 0.536 0.586 0.316 0.116 0.202
3 3.245 0.591 0.346 0.572 0.523 0.576 0.129 0.136 0.372
4 3.233 0.580 0.351 0.562 0.517 0.576 0.094 0.148 0.403
5 3.235 0.586 0.348 0.569 0.522 0.571 0.273 0.142 0.225
6 3.229 0.587 0.342 0.574 0.534 0.561 0.435 0.119 0.078
7 3.239 0.590 0.341 0.554 0.535 0.584 0.318 0.114 0.202
8 3.245 0.590 0.346 0.565 0.524 0.580 0.123 0.139 0.378
9 3.240 0.581 0.352 0.561 0.517 0.579 0.095 0.150 0.405
10 3.237 0.583 0.349 0.563 0.521 0.573 0.270 0.146 0.231
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.770 0.462 0.680 0.228 1.265 1.102 0.759 0.079 0.195
12 4.754 0.415 0.698 0.802 1.242 0.524 0.396 0.100 0.576
13 4.766 0.437 0.690 1.199 1.212 0.178 0.136 0.117 0.797
14 4.763 0.433 0.691 0.927 1.212 0.442 0.312 0.119 0.627
15 4.765 0.439 0.688 0.309 1.234 1.042 0.714 0.103 0.238
16 4.769 0.461 0.680 0.224 1.265 1.105 0.762 0.079 0.194
17 4.756 0.422 0.696 0.815 1.240 0.515 0.388 0.100 0.582
18 4.759 0.421 0.697 1.205 1.204 0.165 0.133 0.124 0.810
19 4.759 0.424 0.695 0.943 1.204 0.424 0.303 0.125 0.641
20 4.766 0.441 0.687 0.317 1.225 1.039 0.708 0.108 0.240
mulliken: Qtot = 80.000
cgvc: Finished line minimization 73. Mean atomic displacement = 0.0065
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 95
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.658 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.517439 -0.786177 4.387627
-0.799189 21.253638 1.425270
0.758489 0.248172 3.808051
outcell: Cell vector modules (Ang) : 22.954398 21.316361 3.890777
outcell: Cell angles (23,13,12) (deg): 83.0081 67.9058 93.3334
outcell: Cell volume (Ang**3) : 1739.6387
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 101.396 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6204 -3539.6226 -3539.6226 0.0031 -5.1413
siesta: 2 -3539.6212 -3539.6199 -3539.6199 0.0046 -5.1419
siesta: 3 -3539.6203 -3539.6213 -3539.6213 0.0013 -5.1397
siesta: 4 -3539.6202 -3539.6203 -3539.6203 0.0002 -5.1396
siesta: E_KS(eV) = -3539.6203
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.040307 0.078690 -0.016208
----------------------------------------
Max 0.186572
Res 0.051343 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.186572 constrained
Stress-tensor-Voigt (kbar): -0.33 0.01 0.11 0.02
0.17 0.29
Target enthalpy (eV/cell) -3539.6203
siesta: Stress tensor (static) (eV/Ang**3):
-0.000205 0.000012 0.000186
0.000010 0.000008 0.000109
0.000183 0.000108 0.000066
siesta: Pressure (static): 0.07045835 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000205 0.000012 0.000186
0.000010 0.000008 0.000109
0.000183 0.000108 0.000066
siesta: Pressure (total): 0.07045835 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.586 0.342 0.574 0.534 0.560 0.437 0.120 0.078
2 3.240 0.591 0.342 0.551 0.536 0.585 0.317 0.116 0.202
3 3.245 0.591 0.345 0.571 0.523 0.576 0.129 0.136 0.373
4 3.232 0.581 0.351 0.562 0.517 0.577 0.094 0.148 0.403
5 3.236 0.586 0.347 0.569 0.522 0.571 0.274 0.142 0.226
6 3.229 0.587 0.342 0.574 0.534 0.561 0.435 0.119 0.078
7 3.239 0.590 0.341 0.554 0.536 0.584 0.318 0.114 0.202
8 3.246 0.590 0.346 0.564 0.524 0.580 0.123 0.139 0.379
9 3.240 0.582 0.352 0.561 0.517 0.579 0.095 0.150 0.405
10 3.236 0.584 0.349 0.563 0.521 0.573 0.270 0.145 0.231
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.770 0.460 0.680 0.226 1.265 1.103 0.761 0.079 0.195
12 4.753 0.415 0.698 0.801 1.243 0.524 0.397 0.099 0.576
13 4.766 0.436 0.690 1.200 1.213 0.177 0.135 0.116 0.799
14 4.763 0.433 0.690 0.927 1.212 0.442 0.312 0.118 0.627
15 4.764 0.438 0.688 0.308 1.234 1.042 0.714 0.103 0.238
16 4.770 0.462 0.680 0.223 1.265 1.106 0.762 0.078 0.193
17 4.756 0.421 0.696 0.814 1.241 0.515 0.388 0.100 0.582
18 4.758 0.420 0.697 1.205 1.205 0.163 0.133 0.124 0.812
19 4.760 0.425 0.695 0.945 1.205 0.423 0.302 0.124 0.641
20 4.766 0.442 0.687 0.317 1.227 1.040 0.708 0.107 0.240
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 96
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.659 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.541292 -0.784500 4.353695
-0.797642 21.255460 1.410803
0.752615 0.245624 3.814309
outcell: Cell vector modules (Ang) : 22.971285 21.317157 3.895602
outcell: Cell angles (23,13,12) (deg): 83.0825 68.0993 93.3380
outcell: Cell volume (Ang**3) : 1746.0022
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.947 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6230 -3539.6257 -3539.6257 0.0048 -5.1274
siesta: 2 -3539.6251 -3539.6217 -3539.6217 0.0075 -5.1344
siesta: 3 -3539.6227 -3539.6240 -3539.6240 0.0022 -5.1247
siesta: 4 -3539.6227 -3539.6226 -3539.6226 0.0003 -5.1244
siesta: E_KS(eV) = -3539.6226
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.062192 0.022943 -0.017236
----------------------------------------
Max 0.225719
Res 0.064539 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.225719 constrained
Stress-tensor-Voigt (kbar): -0.22 -0.02 0.22 0.07
0.18 0.29
Target enthalpy (eV/cell) -3539.6226
siesta: Stress tensor (static) (eV/Ang**3):
-0.000137 0.000050 0.000188
0.000046 -0.000012 0.000111
0.000182 0.000110 0.000138
siesta: Pressure (static): 0.00610184 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000137 0.000050 0.000188
0.000046 -0.000012 0.000111
0.000182 0.000110 0.000138
siesta: Pressure (total): 0.00610184 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.231 0.586 0.341 0.574 0.534 0.560 0.437 0.120 0.078
2 3.240 0.591 0.342 0.552 0.536 0.585 0.318 0.115 0.202
3 3.244 0.591 0.345 0.570 0.524 0.576 0.129 0.136 0.373
4 3.231 0.581 0.350 0.562 0.517 0.577 0.094 0.147 0.403
5 3.238 0.586 0.347 0.569 0.522 0.571 0.274 0.142 0.226
6 3.229 0.588 0.341 0.574 0.535 0.561 0.435 0.118 0.078
7 3.239 0.591 0.341 0.555 0.536 0.583 0.319 0.114 0.202
8 3.246 0.590 0.346 0.564 0.524 0.579 0.124 0.138 0.380
9 3.240 0.583 0.351 0.561 0.517 0.579 0.094 0.149 0.405
10 3.235 0.584 0.348 0.563 0.521 0.573 0.269 0.144 0.231
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.769 0.458 0.681 0.224 1.265 1.104 0.763 0.080 0.195
12 4.753 0.413 0.699 0.799 1.243 0.524 0.399 0.099 0.576
13 4.765 0.436 0.690 1.201 1.215 0.174 0.135 0.115 0.800
14 4.764 0.434 0.690 0.929 1.213 0.442 0.312 0.118 0.627
15 4.764 0.437 0.689 0.306 1.235 1.041 0.715 0.102 0.239
16 4.770 0.463 0.679 0.222 1.266 1.108 0.762 0.078 0.192
17 4.756 0.420 0.696 0.813 1.242 0.514 0.389 0.099 0.582
18 4.757 0.418 0.698 1.206 1.206 0.160 0.133 0.123 0.814
19 4.760 0.427 0.694 0.948 1.206 0.421 0.300 0.123 0.642
20 4.767 0.443 0.686 0.317 1.228 1.041 0.708 0.105 0.239
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 97
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.659 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.579456 -0.781817 4.299405
-0.795166 21.258375 1.387657
0.743215 0.241548 3.824322
outcell: Cell vector modules (Ang) : 22.998434 21.318452 3.903352
outcell: Cell angles (23,13,12) (deg): 83.2014 68.4083 93.3451
outcell: Cell volume (Ang**3) : 1756.1779
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.240 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6233 -3539.6245 -3539.6245 0.0077 -5.1075
siesta: 2 -3539.6285 -3539.6199 -3539.6199 0.0118 -5.1313
siesta: 3 -3539.6224 -3539.6230 -3539.6230 0.0035 -5.1026
siesta: 4 -3539.6223 -3539.6219 -3539.6219 0.0006 -5.1014
siesta: E_KS(eV) = -3539.6219
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.124328 -0.049804 -0.005757
----------------------------------------
Max 0.424575
Res 0.125441 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.424575 constrained
Stress-tensor-Voigt (kbar): -0.01 -0.07 0.34 0.16
0.17 0.30
Target enthalpy (eV/cell) -3539.6219
siesta: Stress tensor (static) (eV/Ang**3):
-0.000008 0.000105 0.000196
0.000098 -0.000043 0.000110
0.000184 0.000108 0.000213
siesta: Pressure (static): -0.08652968 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000008 0.000105 0.000196
0.000098 -0.000043 0.000110
0.000184 0.000108 0.000213
siesta: Pressure (total): -0.08652968 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.233 0.587 0.341 0.575 0.535 0.561 0.438 0.119 0.079
2 3.241 0.591 0.342 0.553 0.536 0.583 0.319 0.114 0.202
3 3.243 0.592 0.345 0.569 0.524 0.575 0.129 0.135 0.375
4 3.230 0.583 0.350 0.561 0.518 0.577 0.093 0.146 0.403
5 3.242 0.587 0.346 0.570 0.522 0.571 0.275 0.142 0.228
6 3.229 0.589 0.341 0.574 0.535 0.562 0.435 0.117 0.077
7 3.240 0.591 0.341 0.555 0.537 0.583 0.319 0.113 0.201
8 3.246 0.591 0.346 0.563 0.524 0.579 0.124 0.138 0.381
9 3.239 0.584 0.351 0.561 0.518 0.579 0.094 0.148 0.406
10 3.233 0.585 0.347 0.563 0.522 0.574 0.268 0.143 0.232
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.767 0.454 0.683 0.219 1.265 1.105 0.767 0.080 0.194
12 4.752 0.412 0.700 0.795 1.244 0.524 0.401 0.099 0.577
13 4.765 0.434 0.690 1.202 1.217 0.170 0.134 0.114 0.803
14 4.764 0.434 0.690 0.930 1.213 0.442 0.311 0.117 0.627
15 4.763 0.435 0.690 0.304 1.236 1.041 0.717 0.102 0.240
16 4.771 0.464 0.678 0.221 1.267 1.111 0.762 0.077 0.190
17 4.755 0.419 0.697 0.811 1.243 0.514 0.390 0.099 0.583
18 4.756 0.416 0.699 1.206 1.207 0.155 0.133 0.122 0.818
19 4.762 0.429 0.692 0.952 1.209 0.418 0.297 0.121 0.643
20 4.768 0.446 0.684 0.317 1.232 1.042 0.707 0.103 0.238
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 98
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.659 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.546212 -0.784154 4.346696
-0.797322 21.255836 1.407819
0.751403 0.245099 3.815600
outcell: Cell vector modules (Ang) : 22.974776 21.317323 3.896599
outcell: Cell angles (23,13,12) (deg): 83.0978 68.1392 93.3390
outcell: Cell volume (Ang**3) : 1747.3144
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.855 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6237 -3539.6142 -3539.6142 0.0555 -5.1243
siesta: 2 -3539.6273 -3539.6212 -3539.6212 0.0101 -5.1444
siesta: 3 -3539.6236 -3539.6202 -3539.6202 0.0127 -5.1258
siesta: 4 -3539.6229 -3539.6221 -3539.6221 0.0007 -5.1222
siesta: E_KS(eV) = -3539.6224
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.066562 0.002926 -0.016401
----------------------------------------
Max 0.234027
Res 0.069401 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.234027 constrained
Stress-tensor-Voigt (kbar): -0.17 0.02 0.25 0.11
0.19 0.31
Target enthalpy (eV/cell) -3539.6224
siesta: Stress tensor (static) (eV/Ang**3):
-0.000108 0.000069 0.000194
0.000069 0.000011 0.000119
0.000194 0.000119 0.000157
siesta: Pressure (static): -0.03194094 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000108 0.000069 0.000194
0.000069 0.000011 0.000119
0.000194 0.000119 0.000157
siesta: Pressure (total): -0.03194094 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.232 0.586 0.341 0.574 0.534 0.560 0.438 0.120 0.078
2 3.240 0.591 0.342 0.552 0.536 0.584 0.318 0.115 0.202
3 3.244 0.591 0.345 0.570 0.524 0.576 0.129 0.136 0.374
4 3.231 0.582 0.350 0.561 0.517 0.577 0.094 0.147 0.403
5 3.239 0.586 0.347 0.570 0.522 0.571 0.275 0.142 0.227
6 3.229 0.588 0.341 0.574 0.535 0.561 0.435 0.118 0.078
7 3.240 0.590 0.341 0.555 0.536 0.583 0.319 0.114 0.202
8 3.246 0.590 0.346 0.564 0.524 0.579 0.124 0.138 0.380
9 3.240 0.583 0.351 0.561 0.517 0.579 0.094 0.149 0.406
10 3.235 0.584 0.348 0.563 0.521 0.573 0.269 0.144 0.232
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.769 0.457 0.681 0.223 1.265 1.104 0.764 0.079 0.195
12 4.752 0.413 0.699 0.798 1.243 0.524 0.399 0.099 0.576
13 4.765 0.435 0.690 1.201 1.215 0.174 0.135 0.115 0.801
14 4.764 0.434 0.690 0.928 1.213 0.442 0.312 0.118 0.627
15 4.764 0.436 0.689 0.306 1.235 1.041 0.715 0.102 0.239
16 4.770 0.463 0.679 0.222 1.266 1.108 0.762 0.078 0.192
17 4.756 0.420 0.696 0.812 1.242 0.514 0.389 0.099 0.582
18 4.757 0.418 0.698 1.206 1.206 0.160 0.133 0.123 0.814
19 4.761 0.427 0.694 0.948 1.206 0.420 0.300 0.123 0.642
20 4.767 0.443 0.686 0.317 1.228 1.041 0.708 0.105 0.239
mulliken: Qtot = 80.000
cgvc: Finished line minimization 74. Mean atomic displacement = 0.0189
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 99
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.659 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.591784 -0.783700 4.280282
-0.797111 21.258653 1.378270
0.739930 0.239905 3.825614
outcell: Cell vector modules (Ang) : 23.007036 21.318193 3.903892
outcell: Cell angles (23,13,12) (deg): 83.2493 68.5103 93.3627
outcell: Cell volume (Ang**3) : 1758.5249
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.018 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6268 -3539.6237 -3539.6237 0.0100 -5.1193
siesta: 2 -3539.6346 -3539.6212 -3539.6212 0.0141 -5.1459
siesta: 3 -3539.6252 -3539.6237 -3539.6237 0.0036 -5.1181
siesta: 4 -3539.6249 -3539.6240 -3539.6240 0.0010 -5.1152
siesta: E_KS(eV) = -3539.6243
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.131310 -0.066030 0.001047
----------------------------------------
Max 0.295036
Res 0.116235 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.295036 constrained
Stress-tensor-Voigt (kbar): 0.08 -0.03 0.37 0.16
0.18 0.32
Target enthalpy (eV/cell) -3539.6243
siesta: Stress tensor (static) (eV/Ang**3):
0.000050 0.000111 0.000210
0.000102 -0.000021 0.000114
0.000197 0.000112 0.000231
siesta: Pressure (static): -0.13886493 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000050 0.000111 0.000210
0.000102 -0.000021 0.000114
0.000197 0.000112 0.000231
siesta: Pressure (total): -0.13886493 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.229 0.586 0.341 0.574 0.534 0.559 0.437 0.118 0.078
2 3.243 0.592 0.341 0.554 0.537 0.584 0.319 0.114 0.202
3 3.244 0.592 0.344 0.570 0.525 0.576 0.128 0.134 0.375
4 3.233 0.582 0.350 0.561 0.517 0.577 0.094 0.147 0.405
5 3.233 0.587 0.347 0.569 0.522 0.570 0.273 0.140 0.226
6 3.236 0.589 0.341 0.574 0.535 0.562 0.437 0.119 0.079
7 3.237 0.591 0.341 0.555 0.537 0.582 0.319 0.112 0.200
8 3.246 0.591 0.346 0.563 0.525 0.579 0.123 0.137 0.382
9 3.240 0.585 0.350 0.561 0.518 0.580 0.093 0.148 0.405
10 3.235 0.585 0.347 0.563 0.521 0.574 0.269 0.143 0.232
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.767 0.453 0.683 0.219 1.265 1.105 0.767 0.080 0.195
12 4.755 0.418 0.696 0.798 1.247 0.528 0.399 0.096 0.573
13 4.764 0.432 0.691 1.202 1.218 0.168 0.135 0.114 0.805
14 4.763 0.431 0.692 0.930 1.212 0.438 0.311 0.118 0.630
15 4.764 0.437 0.688 0.304 1.237 1.042 0.717 0.101 0.238
16 4.770 0.463 0.679 0.220 1.267 1.112 0.764 0.077 0.189
17 4.755 0.419 0.697 0.810 1.243 0.513 0.391 0.098 0.583
18 4.757 0.418 0.698 1.208 1.210 0.156 0.131 0.121 0.816
19 4.763 0.432 0.691 0.955 1.210 0.419 0.295 0.120 0.642
20 4.765 0.440 0.688 0.313 1.230 1.038 0.711 0.105 0.241
mulliken: Qtot = 80.000
* Maximum dynamic memory allocated = 38 MB
siesta: ==============================
Begin CG move = 100
==============================
siesta: k-grid: Number of k-points = 4
siesta: k-grid: Cutoff = 10.659 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.500
siesta: k-grid: 0 1 0 0.500
siesta: k-grid: 0 0 8 0.500
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 100 800 900
outcell: Unit cell vectors (Ang):
22.569371 -0.783923 4.312946
-0.797215 21.257268 1.392803
0.745572 0.242459 3.820689
outcell: Cell vector modules (Ang) : 22.991140 21.317760 3.900298
outcell: Cell angles (23,13,12) (deg): 83.1748 68.3279 93.3511
outcell: Cell volume (Ang**3) : 1753.0134
InitMesh: MESH = 128 x 128 x 24 = 393216
InitMesh: Mesh cutoff (required, used) = 100.000 100.427 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3539.6261 -3539.6212 -3539.6212 0.0208 -5.1207
siesta: 2 -3539.6277 -3539.6248 -3539.6248 0.0066 -5.1249
siesta: 3 -3539.6258 -3539.6240 -3539.6240 0.0064 -5.1184
siesta: 4 -3539.6256 -3539.6252 -3539.6252 0.0006 -5.1187
siesta: E_KS(eV) = -3539.6254
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.111755 -0.018225 -0.016111
----------------------------------------
Max 0.114469
Res 0.047889 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.114469 constrained
Stress-tensor-Voigt (kbar): -0.02 -0.03 0.32 0.13
0.18 0.32
Target enthalpy (eV/cell) -3539.6254
siesta: Stress tensor (static) (eV/Ang**3):
-0.000015 0.000082 0.000200
0.000084 -0.000017 0.000115
0.000201 0.000115 0.000200
siesta: Pressure (static): -0.08973143 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000015 0.000082 0.000200
0.000084 -0.000017 0.000115
0.000201 0.000115 0.000200
siesta: Pressure (total): -0.08973143 kBar
mulliken: Atomic and Orbital Populations:
Species: B
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
1 3.230 0.586 0.341 0.574 0.534 0.560 0.437 0.119 0.078
2 3.242 0.591 0.342 0.553 0.537 0.584 0.319 0.115 0.202
3 3.244 0.592 0.345 0.570 0.524 0.576 0.128 0.135 0.374
4 3.232 0.582 0.350 0.561 0.517 0.577 0.094 0.147 0.404
5 3.236 0.587 0.347 0.569 0.522 0.571 0.274 0.141 0.226
6 3.233 0.588 0.341 0.574 0.535 0.562 0.436 0.119 0.078
7 3.238 0.591 0.341 0.555 0.537 0.582 0.319 0.113 0.201
8 3.246 0.591 0.346 0.563 0.524 0.579 0.123 0.138 0.381
9 3.240 0.583 0.351 0.561 0.518 0.579 0.094 0.148 0.405
10 3.235 0.584 0.348 0.563 0.521 0.574 0.269 0.144 0.232
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
11 4.768 0.455 0.682 0.221 1.265 1.105 0.765 0.079 0.195
12 4.754 0.416 0.698 0.798 1.245 0.526 0.399 0.098 0.575
13 4.765 0.434 0.691 1.202 1.217 0.171 0.135 0.114 0.803
14 4.763 0.432 0.691 0.930 1.212 0.440 0.311 0.118 0.629
15 4.764 0.437 0.689 0.304 1.236 1.042 0.717 0.101 0.238
16 4.770 0.463 0.679 0.221 1.267 1.110 0.763 0.077 0.191
17 4.755 0.420 0.696 0.811 1.243 0.514 0.390 0.099 0.583
18 4.757 0.418 0.698 1.207 1.208 0.158 0.132 0.122 0.815
19 4.762 0.429 0.692 0.951 1.208 0.420 0.297 0.121 0.642
20 4.766 0.442 0.687 0.315 1.229 1.039 0.709 0.105 0.240
mulliken: Qtot = 80.000
cgvc: Finished line minimization 75. Mean atomic displacement = 0.0096
* Maximum dynamic memory allocated = 38 MB
outcoor: Final (unrelaxed) atomic coordinates (Ang):
4.25990150 -0.25544413 1.64152718 1 B 1
3.54579554 2.14228403 1.66599996 1 B 2
1.54174816 3.70202017 1.22952116 1 B 3
-0.92955635 3.93616658 0.62772001 1 B 4
-3.05707420 2.66322051 -0.00129928 1 B 5
-4.04208599 0.36154189 -0.49039987 1 B 6
-3.36629830 -2.03680156 -0.55780194 1 B 7
-1.34669887 -3.56041829 -0.13702266 1 B 8
1.13404046 -3.76012845 0.49414428 1 B 9
3.28440827 -2.54057812 1.13170727 1 B 10
4.28780343 1.05647695 1.80967215 2 N 11
2.70019145 3.14004462 1.50602388 2 N 12
0.32791188 4.15057092 0.95290815 2 N 13
-2.15994076 3.58807174 0.30403002 2 N 14
-3.85396036 1.65435725 -0.30734604 2 N 15
-4.10911728 -0.94776389 -0.66098335 2 N 16
-2.52240144 -3.04449448 -0.43198066 2 N 17
-0.12489451 -3.95602912 0.15651472 2 N 18
2.37064564 -3.43619401 0.82194117 2 N 19
4.09965851 -1.55250430 1.45070889 2 N 20
outcell: Unit cell vectors (Ang):
22.590648 -0.786725 4.275421
-0.800115 21.259166 1.375233
0.739108 0.239380 3.824021
outcell: Cell vector modules (Ang) : 23.005120 21.318621 3.902143
outcell: Cell angles (23,13,12) (deg): 83.2647 68.5293 93.3806
outcell: Cell volume (Ang**3) : 1757.8766
coxmol: Writing XMOL coordinates into file BNtube.xyz
siesta: PDOS info:
siesta: e1, e2, sigma, nhist: -25.00 eV 25.00 eV 0.20 eV 500
siesta: Program's energy decomposition (eV):
siesta: Eions = 6203.822616
siesta: Ena = 1494.550161
siesta: Ekin = 2506.806317
siesta: Enl = -239.688470
siesta: DEna = -44.077052
siesta: DUscf = 5.362871
siesta: DUext = 0.000000
siesta: Exc = -1058.756600
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -3539.625616
siesta: Etot = -3539.625389
siesta: FreeEng = -3539.625389
siesta: Final energy (eV):
siesta: Kinetic = 2506.806317
siesta: Hartree = 10662.818627
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -1058.756600
siesta: Ion-electron = -23572.700618
siesta: Ion-ion = 7922.206885
siesta: Ekinion = 0.000000
siesta: Total = -3539.625389
siesta: Atomic forces (eV/Ang):
siesta: 1 0.014762 0.023805 -0.034236
siesta: 2 -0.073188 0.029778 -0.028128
siesta: 3 0.030916 -0.051573 0.008037
siesta: 4 0.068624 -0.045262 0.060452
siesta: 5 -0.043691 -0.080236 -0.037187
siesta: 6 -0.014179 -0.067454 0.009341
siesta: 7 -0.090299 0.114469 0.021135
siesta: 8 0.019849 0.017614 -0.007340
siesta: 9 0.079983 0.035334 -0.048138
siesta: 10 -0.087531 -0.057901 0.014669
siesta: 11 -0.006542 -0.065975 0.017989
siesta: 12 -0.073619 0.072247 0.008682
siesta: 13 -0.098810 0.039527 -0.035711
siesta: 14 0.041356 0.060275 0.000505
siesta: 15 -0.056483 0.013903 0.038319
siesta: 16 0.064161 -0.007878 -0.023402
siesta: 17 -0.031439 -0.040697 0.006251
siesta: 18 0.031611 -0.031111 0.014853
siesta: 19 0.079052 0.020793 0.016851
siesta: 20 0.033712 0.002114 -0.019052
siesta: ----------------------------------------
siesta: Tot -0.111755 -0.018225 -0.016111
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.000015 0.000082 0.000200
siesta: 0.000084 -0.000017 0.000115
siesta: 0.000201 0.000115 0.000200
siesta: Constrained stress tensor (static) (eV/Ang**3):
siesta: -0.000015 0.000083 0.000201
siesta: 0.000083 -0.000017 0.000115
siesta: 0.000201 0.000115 0.000200
siesta: Cell volume = 1753.013415 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00000061 -0.00000044 Ry/Bohr**3
siesta: -0.00005601 -0.00004066 eV/Ang**3
siesta: -0.08973143 -0.06515293 kBar
siesta: Electric dipole (a.u.) = 0.010517 0.002601 -0.002217
siesta: Electric dipole (Debye) = 0.026733 0.006612 -0.005636
* Maximum dynamic memory allocated : Node 0 = 38 MB
* Maximum memory occured during poison
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 1794.424 1794.424 100.00
timer: Setup 1 1.068 1.068 0.06
timer: bands 3 0.443 1.330 0.07
timer: writewave 1 0.002 0.002 0.00
timer: KSV_init 1 0.001 0.001 0.00
timer: IterMD 101 17.704 1788.130 99.65
timer: hsparse 103 0.135 13.870 0.77
timer: overfsm 202 0.021 4.182 0.23
timer: IterSCF 532 3.316 1764.191 98.32
timer: kinefsm 202 0.020 4.035 0.22
timer: nlefsm 202 0.128 25.819 1.44
timer: DHSCF 532 2.566 1365.196 76.08
timer: DHSCF1 101 0.198 20.004 1.11
timer: DHSCF2 101 1.540 155.550 8.67
timer: REORD 4458 0.002 9.275 0.52
timer: POISON 633 0.256 162.174 9.04
timer: DHSCF3 532 1.970 1048.041 58.41
timer: rhoofd 532 0.243 129.059 7.19
timer: cellXC 532 1.193 634.621 35.37
timer: vmat 532 0.217 115.278 6.42
timer: diagon 431 0.840 361.975 20.17
timer: cdiag 3473 0.093 323.132 18.01
timer: cdiag1 3473 0.010 35.012 1.95
timer: cdiag2 3473 0.027 95.109 5.30
timer: cdiag3 3473 0.053 183.874 10.25
timer: cdiag4 3473 0.003 8.753 0.49
timer: DHSCF4 101 1.392 140.545 7.83
timer: dfscf 101 1.140 115.137 6.42
timer: pdos 1 3.889 3.889 0.22
timer: optical 1 0.000 0.000 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 2612.848 2612.848 100.00
elaps: Setup 1 1.338 1.338 0.05
elaps: bands 3 0.447 1.340 0.05
elaps: writewave 1 0.002 0.002 0.00
elaps: KSV_init 1 0.001 0.001 0.00
elaps: IterMD 101 25.804 2606.161 99.74
elaps: hsparse 103 0.197 20.319 0.78
elaps: overfsm 202 0.032 6.412 0.25
elaps: IterSCF 532 4.831 2570.292 98.37
elaps: kinefsm 202 0.029 5.839 0.22
elaps: nlefsm 202 0.187 37.843 1.45
elaps: DHSCF 532 3.730 1984.295 75.94
elaps: DHSCF1 101 0.287 28.981 1.11
elaps: DHSCF2 101 2.262 228.428 8.74
elaps: REORD 4458 0.003 13.785 0.53
elaps: POISON 633 0.387 244.822 9.37
elaps: DHSCF3 532 2.860 1521.400 58.23
elaps: rhoofd 532 0.352 187.127 7.16
elaps: cellXC 532 1.719 914.643 35.01
elaps: vmat 532 0.315 167.482 6.41
elaps: diagon 431 1.232 530.991 20.32
elaps: cdiag 3473 0.135 470.459 18.01
elaps: cdiag1 3473 0.014 50.093 1.92
elaps: cdiag2 3473 0.040 139.298 5.33
elaps: cdiag3 3473 0.077 268.102 10.26
elaps: cdiag4 3473 0.004 12.538 0.48
elaps: DHSCF4 101 2.020 204.036 7.81
elaps: dfscf 101 1.650 166.611 6.38
elaps: pdos 1 3.906 3.906 0.15
elaps: optical 1 0.026 0.026 0.00
>> End of run: 22-NOV-2006 11:59:10
