hello siesta user,
i am running siesta in parallel AIX machine. I use the Diag.ParallelOverK
.true. and then run the siesta...
i use two processor to run siesta...
but i saw that the siesta run will take same time, when i dont use the above
option...
can any body suggest me how to reduce the computational time..
________________________________
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Sender: LSF System <[EMAIL PROTECTED]>
Subject: Job 161390: </afs/enea.it/software/bin/poe.lsf
shell.sh -procs 2 -sharedmemory yes> Done
Job </afs/enea.it/software/bin/poe.lsf shell.sh -procs 2
-sharedmemory yes> was submitted from host <sp5-1.frascati.enea.it> by user
<rakshit>.
Job was executed on host(s) <2*sp4-3.frascati.enea.it>, in queue
<large_72h>, as user <rakshit>.
</afs/enea.it/fra/user/rakshit> was used as the home
directory.
</afs/enea.it/fra/user/rakshit/aix/siesta-2.0/ptn/ptn_LDA_RS>
was used as the working directory.
Started at Thu Mar 22 12:42:38 2007
Results reported at Thu Mar 22 13:26:10 2007
Your job looked like:
------------------------------------------------------------
# LSBATCH: User input
/afs/enea.it/software/bin/poe.lsf shell.sh -procs 2
-sharedmemory yes
------------------------------------------------------------
Successfully completed.
Resource usage summary:
CPU time : 0.36 sec.
Max Memory : 4 MB
Max Swap : 6 MB
Max Processes : 4
Max Threads : 4
The output (if any) follows:
Siesta Version: siesta-2.0-release
Architecture : powerpc-ibm-aix5.2.0.0--Xlf
Compiler flags: mpxlf95 -O3 -qarch=auto -qtune=auto -qcache=auto -q64
-qfixed -qnolm -qzerosize -qstrict -qmaxmem=-1
PARALLEL version
* Running on 2 nodes in parallel
>> Start of run: 22-MAR-2007 12:42:40
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file
****************************
# $Id: ptn.fdf,v 1.1 1999/04/20 14:43:44 emilio Exp $
#
-----------------------------------------------------------------------------
# FDF fo
#
# E. Artacho, April 1999
#
-----------------------------------------------------------------------------
SystemName ptnRS
SystemLabel ptnRS
NumberOfAtoms 2
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 78 Pt
2 7 N
%endblock ChemicalSpeciesLabel
PAO.BasisType split
#PAO.BasisSize DZP
PAO.EnergyShift 0.1 eV
PAO.SplitNorm 0.2000
%block PAO.Basis # Define Basis set
Pt 2 # Species label, number of l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.982 5.645
1.000 1.000
n=5 2 2 # n, l, Nzeta
5.044 2.803
1.000 1.000
N 3 -0.00139
n=2 0 2 E 65.50216 4.29661
5.64483 3.02914
1.00 1.00
n=2 1 2 E 30.54417 5.81284
7.25855 2.85547
1.00 1.00
n=3 2 1 E 59.15335 0.14049
3.65788
1.00
%endblock PAO.Basis
LatticeConstant 4.8041 Ang
#%block LatticeParameters
# 3.92 3.92 3.92 60.0 60.0 60.0
#%endblock LatticeParameters
%block LatticeVectors
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
%endblock LatticeVectors
MeshCutoff 250.00 Ry
# SCF options
MaxSCFIterations 200 # Maximum number of SCF iter
DM.MixingWeight 0.3 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
DM.NumberPulay 8 # Number of pulay mixing steps
DM.UseSaveDM .false. # tells if already existing density
matrix is to be used or not
WriteCoorXmol
WriteMullikenPop 1
WriteForces .true.
ElectronicTemperature 30 meV
xc.functional LDA
xc.authors CA
# WriteCoorStep .true.
#AtomCoorFormatOut Ang
SolutionMethod Diagon # OrderN or Diagon
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.0000 0.0000 0.0000 1
0.5000 0.5000 0.5000 2
%endblock AtomicCoordinatesAndAtomicSpecies
MD.TypeOfRun CG # Type of dynamics:
MD.NumCGsteps 180 # Number of CG steps for
MD.MaxCGDispl 0.4 Ang # Maximum atomic displacement
MD.MaxForceTol 0.01 eV/Ang # Tolerance in the maximum
MD.MaxStressTol 0.1 GPa
MD.VariableCell .true.
Diag.PatallelOverK .true.
%block kgrid_Monkhorst_Pack
12 0 0 0.0
0 12 0 0.0
0 0 12 0.0
%endblock kgrid_Monkhorst_Pack
************************** End of input data file
*****************************
reinit:
-----------------------------------------------------------------------
reinit: System Name: ptnRS
reinit:
-----------------------------------------------------------------------
reinit: System Label: ptnRS
reinit:
-----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals
----------
Species number: 1 Label: Pt Atomic number: 78
Species number: 2 Label: N Atomic number: 7
Ground state valence configuration: 5d10
Reading pseudopotential information in formatted form from Pt.psf
Ground state valence configuration: 2s02 2p03
Reading pseudopotential information in formatted form from N.psf
For Pt, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: Empty PAO shell. l = 1
Will have a KB projector anyway...
For N, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
Pt Z= 78 Mass= 195.08 Charge= 0.0000
Lmxo=2 Lmxkb=3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=6
n=1 nzeta=2 polorb=1
vcte: 0.0000
rinn: 0.0000
rcs: 6.9820 5.6450
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=6
L=2 Nsemic=0 Cnfigmx=5
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 5.0440 2.8030
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
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for Pt (Z = 78)
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):
6s( 1.00) rc: 2.44
6p( 0.00) rc: 2.73
5d( 9.00) rc: 2.84
5f( 0.00) rc: 2.44
Total valence charge: 10.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 3.8798
V l=1 = -2*Zval/r beyond r= 3.8798
V l=2 = -2*Zval/r beyond r= 3.8798
V l=3 = -2*Zval/r beyond r= 3.8798
All V_l potentials equal beyond r= 2.8033
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.8798
Using large-core scheme for Vlocal
atom: Estimated core radius 3.87980
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 4.23458
atom: Maximum radius for r*vlocal+2*Zval: 3.92860
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.910370 el= -0.436769 Ekb= 4.269138 kbcos= 0.200135
l= 1 rc= 2.910370 el= -0.072130 Ekb= 1.476375 kbcos= 0.245690
l= 2 rc= 2.874217 el= -0.471638 Ekb= -5.183329 kbcos= -0.722504
l= 3 rc= 2.910370 el= 0.003524 Ekb= -1.958140 kbcos= -0.022829
KBgen: Total number of Kleinman-Bylander projectors: 16
atom:
-------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 6s
izeta = 1
lambda = 1.000000
rc = 6.981659
energy = -0.429931
kinetic = 0.358719
potential(screened) = -0.788650
potential(ionic) = -7.462152
izeta = 2
rmatch = 5.716093
splitnorm = 0.182532
energy = -0.343112
kinetic = 0.625502
potential(screened) = -0.968614
potential(ionic) = -8.134943
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 5d
izeta = 1
lambda = 1.000000
rc = 5.044431
energy = -0.464168
kinetic = 4.254891
potential(screened) = -4.719060
potential(ionic) = -13.831024
izeta = 2
rmatch = 2.838512
splitnorm = 0.190633
energy = -0.091487
kinetic = 6.301344
potential(screened) = -6.392830
potential(ionic) = -16.358932
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 6s
izeta = 1
rc = 6.981659
energy = -0.106926
kinetic = 0.637884
potential(screened) = -0.744810
potential(ionic) = -7.029134
atom: Total number of Sankey-type orbitals: 15
atm_pop: Valence configuration(local Pseudopot. screening):
6s( 0.00)
6p( 0.00)
5d(10.00)
Vna: chval, zval: 10.00000 10.00000
Vna: Cut-off radius for the neutral-atom potential: 5.044431
atom:
_________________________________________________________________________
<basis_specs>
===============================================================================
N Z= 7 Mass= 14.010 Charge=-0.13900E-02
Lmxo=2 Lmxkb=3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
vcte: 65.502
rinn: 4.2966
rcs: 5.6448 3.0291
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
vcte: 30.544
rinn: 5.8128
rcs: 7.2585 2.8555
lambdas: 1.0000 1.0000
L=2 Nsemic=0 Cnfigmx=3
n=1 nzeta=1 polorb=0
vcte: 59.153
rinn: 0.14049
rcs: 3.6579
lambdas: 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
L=3 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: 0.99
2p( 3.00) rc: 0.99
3d( 0.00) rc: 0.99
4f( 0.00) rc: 0.99
Total valence charge: 5.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.1662
V l=1 = -2*Zval/r beyond r= 1.1662
V l=2 = -2*Zval/r beyond r= 1.1662
V l=3 = -2*Zval/r beyond r= 1.1662
All V_l potentials equal beyond r= 0.9790
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.1662
VLOCAL1: 99.0% of the norm of Vloc inside 45.294 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 103.226 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.19577
atom: Maximum radius for r*vlocal+2*Zval: 1.02916
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.372085 el= -1.353310 Ekb= 12.245155 kbcos= 0.275311
l= 1 rc= 1.389349 el= -0.532335 Ekb= -7.229919 kbcos= -0.278452
l= 2 rc= 1.675947 el= 0.002346 Ekb= -2.063346 kbcos= -0.002640
l= 3 rc= 1.947230 el= 0.003449 Ekb= -1.004017 kbcos= -0.000198
KBgen: Total number of Kleinman-Bylander projectors: 16
atom:
-------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
atom: basis set generated (by rescaling the valence charge)
atom: for an anion of charge -0.0014
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
izeta = 1
lambda = 1.000000
rc = 5.635168
energy = -1.352726
kinetic = 1.209558
potential(screened) = -2.562284
potential(ionic) = -8.066652
izeta = 2
rmatch = 3.016124
splitnorm = 0.141580
energy = -1.172872
kinetic = 1.899409
potential(screened) = -3.072281
potential(ionic) = -9.001375
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
izeta = 1
lambda = 1.000000
rc = 7.235800
energy = -0.531938
kinetic = 3.571754
potential(screened) = -4.103692
potential(ionic) = -9.418660
izeta = 2
rmatch = 2.869008
splitnorm = 0.205560
energy = -0.267318
kinetic = 5.900435
potential(screened) = -6.167752
potential(ionic) = -12.282486
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 3d
izeta = 1
lambda = 1.000000
rc = 3.683980
energy = 3.372639
kinetic = 6.107250
potential(screened) = -2.734611
potential(ionic) = -8.093890
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration(local Pseudopot. screening):
2s( 2.00)
2p( 3.00)
3d( 0.00)
Vna: chval, zval: 5.00000 5.00000
Vna: Cut-off radius for the neutral-atom potential: 7.235800
atom:
_________________________________________________________________________
prinput: Basis input
----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 78 Pt # Species index, atomic number, species
label
2 7 N # Species index, atomic number, species
label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Pt 2 # Species label, number of l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.982 5.716
1.000 1.000
n=5 2 2 # n, l, Nzeta
5.044 2.839
1.000 1.000
N 3 -0.001 # Label, l-shells, ionic net charge
n=2 0 2 # n, l, Nzeta
5.635 3.016
1.000 1.000
n=2 1 2 # n, l, Nzeta
7.236 2.869
1.000 1.000
n=3 2 1 # n, l, Nzeta
3.684
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 = Fractional
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 = 250.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 200
redata: Performing Pulay mixing using = 8 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: New DM Mixing Weight = 0.3000
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 = 0.000100
redata: Require Energy convergence for SCF = F
redata: DM Energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = F
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = T
redata: Electronic Temperature = 0.0022 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 = F
redata: Max atomic displ per move = 0.7559 Bohr
redata: Maximum number of CG moves = 180
redata: Force tolerance = 0.0004 Ry/Bohr
redata: Stress tolerance = 0.1000 GPa
redata:
***********************************************************************
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 4.53922 4.53922 4.53922 2 2
initatomlists: Number of atoms, orbitals, and projectors: 2 28 32
siesta: System type = bulk
* ProcessorY, Blocksize: 1 14
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 20.382 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
* Maximum dynamic memory allocated = 1 MB
siesta: ==============================
Begin CG move = 0
==============================
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.402050 2.402050 0.000000
2.402050 0.000000 2.402050
0.000000 2.402050 2.402050
outcell: Cell vector modules (Ang) : 3.397012 3.397012 3.397012
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 27.7189
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 323.327 Ry
* Maximum dynamic memory allocated = 30 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Eions = 1401.175675
siesta: Ena = 242.829444
siesta: Ekin = 757.621504
siesta: Enl = -374.462935
siesta: DEna = 0.000000
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -189.856809
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -986.005833
siesta: Etot = -965.044470
siesta: FreeEng = -965.044470
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -986.0058 -965.0445 -965.0445 1.3929 0.2663
timer: Routine,Calls,Time,% = IterSCF 1 69.940 88.32
elaps: Routine,Calls,Wall,% = IterSCF 1 33.420 85.50
siesta: 2 -1065.2342 -937.5528 -937.5665 9.3320 1.2211
siesta: 3 -976.4276 -965.6816 -965.6825 1.2871 -1.9678
siesta: 4 -974.1184 -967.3168 -967.3224 0.7175 -2.5677
siesta: 5 -974.0781 -968.5805 -968.5860 0.7283 -2.8238
siesta: 6 -973.9512 -971.2537 -971.2590 0.5139 -3.1146
siesta: 7 -973.9598 -972.2561 -972.2623 0.3870 -3.1078
siesta: 8 -973.9388 -973.2159 -973.2220 0.2271 -3.1011
siesta: 9 -973.9380 -973.2897 -973.2956 0.2031 -3.1002
siesta: 10 -973.9339 -973.8802 -973.8861 0.0101 -3.1018
siesta: 11 -973.9339 -973.8914 -973.8970 0.0050 -3.1015
siesta: 12 -973.9339 -973.9413 -973.9469 0.0012 -3.1021
siesta: 13 -973.9339 -973.9409 -973.9465 0.0011 -3.1022
siesta: 14 -973.9339 -973.9286 -973.9341 0.0007 -3.1014
siesta: 15 -973.9339 -973.9331 -973.9387 0.0001 -3.1014
siesta: E_KS(eV) = -973.9339
siesta: E_KS - E_eggbox = -973.9339
siesta: Atomic forces (eV/Ang):
1 0.000002 -0.000004 -0.000006
2 -0.000186 -0.000185 -0.000188
----------------------------------------
Tot -0.000184 -0.000189 -0.000194
----------------------------------------
Max 0.000188
Res 0.000132 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000188 constrained
Stress-tensor-Voigt (kbar): 352.03 352.03 352.03 -0.00
-0.00 0.00
Target enthalpy (eV/cell) -973.9394
siesta: Stress tensor (static) (eV/Ang**3):
0.219718 -0.000000 0.000000
-0.000000 0.219718 -0.000000
0.000000 -0.000000 0.219717
siesta: Pressure (static): -352.03010112 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.219718 -0.000000 0.000000
-0.000000 0.219718 -0.000000
0.000000 -0.000000 0.219717
siesta: Pressure (total): -352.03010112 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.263 -0.125 0.615 1.906 1.906 1.286 1.906 1.286 0.039
0.039 0.029 0.039 0.029 0.102 0.102 0.102
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.737 2.124 -0.257 1.410 1.410 1.410 -0.123 -0.123 -0.123
0.002 0.002 0.002 0.002 0.002
mulliken: Qtot = 15.000
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
* Maximum dynamic memory allocated = 30 MB
siesta: ==============================
Begin CG move = 1
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 19.441 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.291104 2.291104 -0.000000
2.291104 0.000000 2.291104
-0.000000 2.291104 2.291104
outcell: Cell vector modules (Ang) : 3.240110 3.240110 3.240110
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 24.0527
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 355.399 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.6874 -976.2344 -976.2399 0.3607 -2.4287
siesta: 2 -975.5534 -974.3392 -974.3429 0.7283 -2.0519
siesta: 3 -974.6168 -975.1079 -975.1108 0.1510 -2.2994
siesta: 4 -974.6064 -974.3879 -974.3921 0.0201 -2.2446
siesta: 5 -974.6052 -974.5583 -974.5629 0.0051 -2.2828
siesta: 6 -974.6052 -974.6020 -974.6066 0.0033 -2.2893
siesta: 7 -974.6051 -974.5921 -974.5967 0.0009 -2.2816
siesta: 8 -974.6051 -974.6044 -974.6090 0.0001 -2.2818
siesta: E_KS(eV) = -974.6058
siesta: Atomic forces (eV/Ang):
1 -0.000007 -0.000019 -0.000024
2 -0.000233 -0.000231 -0.000189
----------------------------------------
Tot -0.000240 -0.000250 -0.000214
----------------------------------------
Max 0.000233
Res 0.000155 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000233 constrained
Stress-tensor-Voigt (kbar): 209.01 209.01 209.01 0.00
0.00 -0.00
Target enthalpy (eV/cell) -974.6104
siesta: Stress tensor (static) (eV/Ang**3):
0.130451 0.000000 -0.000000
0.000000 0.130451 0.000000
-0.000000 0.000000 0.130452
siesta: Pressure (static): -209.00794191 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.130451 0.000000 -0.000000
0.000000 0.130451 0.000000
-0.000000 0.000000 0.130452
siesta: Pressure (total): -209.00794191 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.150 -0.407 0.836 1.931 1.931 1.270 1.931 1.270 0.020
0.020 0.020 0.020 0.020 0.096 0.096 0.096
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.850 2.200 -0.356 1.485 1.485 1.485 -0.155 -0.155 -0.155
0.003 0.003 0.004 0.003 0.004
mulliken: Qtot = 15.000
* Maximum dynamic memory allocated = 31 MB
siesta: ==============================
Begin CG move = 2
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 17.934 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 8 x 8 x 8 = 512
superc: Number of atoms, orbitals, and projectors: 1024 14336 16384
outcell: Unit cell vectors (Ang):
2.113590 2.113590 -0.000000
2.113590 0.000000 2.113591
-0.000000 2.113590 2.113591
outcell: Cell vector modules (Ang) : 2.989068 2.989069 2.989069
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 18.8839
InitMesh: MESH = 24 x 24 x 24 = 13824
InitMesh: Mesh cutoff (required, used) = 250.000 267.266 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.2032 -976.1242 -976.1288 1.2301 -0.2736
siesta: 2 -977.6756 -972.8164 -972.8178 1.3444 -0.1606
siesta: 3 -974.0662 -973.9468 -973.9510 0.2227 -0.4806
siesta: 4 -974.1918 -973.6159 -973.6188 0.0841 -0.5165
siesta: 5 -974.1949 -973.9562 -973.9593 0.0263 -0.4999
siesta: 6 -974.1998 -974.1210 -974.1241 0.0066 -0.4953
siesta: 7 -974.1998 -974.1979 -974.2010 0.0003 -0.4978
siesta: 8 -974.1998 -974.2026 -974.2057 0.0002 -0.4979
siesta: 9 -974.1998 -974.2010 -974.2041 0.0001 -0.4979
siesta: E_KS(eV) = -974.1998
siesta: Atomic forces (eV/Ang):
1 -0.002340 -0.002335 -0.002319
2 0.002011 0.001997 0.001986
----------------------------------------
Tot -0.000329 -0.000338 -0.000333
----------------------------------------
Max 0.002340
Res 0.002171 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.002340 constrained
Stress-tensor-Voigt (kbar): -655.86 -655.86 -655.86 0.00
0.00 0.00
Target enthalpy (eV/cell) -974.2029
siesta: Stress tensor (static) (eV/Ang**3):
-0.409352 0.000000 0.000001
0.000000 -0.409351 0.000000
0.000001 0.000000 -0.409351
siesta: Pressure (static): 655.86026584 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.409352 0.000000 0.000001
0.000000 -0.409351 0.000000
0.000001 0.000000 -0.409351
siesta: Pressure (total): 655.86026584 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.051 -0.759 1.180 2.006 2.006 1.258 2.006 1.258 -0.045
-0.045 0.006 -0.045 0.006 0.073 0.073 0.073
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.949 2.353 -0.548 1.546 1.546 1.546 -0.176 -0.176 -0.176
0.005 0.005 0.009 0.005 0.009
mulliken: Qtot = 15.000
* Maximum dynamic memory allocated = 35 MB
siesta: ==============================
Begin CG move = 3
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 19.006 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.239853 2.239853 -0.000000
2.239853 0.000000 2.239854
-0.000000 2.239853 2.239854
outcell: Cell vector modules (Ang) : 3.167631 3.167631 3.167631
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 22.4744
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 371.849 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -973.9187 -972.1939 -972.1969 0.8458 -1.8908
siesta: 2 -976.1450 -974.2839 -974.2873 0.6746 -1.6376
siesta: 3 -974.6628 -974.0948 -974.0972 0.1678 -1.7804
siesta: 4 -974.7406 -974.4597 -974.4637 0.0254 -1.8147
siesta: 5 -974.7406 -974.4695 -974.4729 0.0240 -1.8162
siesta: 6 -974.7365 -974.6674 -974.6708 0.0083 -1.8440
siesta: 7 -974.7366 -974.7304 -974.7338 0.0008 -1.8439
siesta: 8 -974.7366 -974.7372 -974.7406 0.0001 -1.8439
siesta: 9 -974.7366 -974.7367 -974.7400 0.0000 -1.8439
siesta: E_KS(eV) = -974.7365
siesta: Atomic forces (eV/Ang):
1 -0.000275 -0.000279 -0.000268
2 0.000157 0.000154 0.000159
----------------------------------------
Tot -0.000118 -0.000126 -0.000109
----------------------------------------
Max 0.000279
Res 0.000223 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000279 constrained
Stress-tensor-Voigt (kbar): 51.94 51.94 51.94 -0.00
-0.00 0.00
Target enthalpy (eV/cell) -974.7399
siesta: Stress tensor (static) (eV/Ang**3):
0.032416 -0.000001 0.000000
-0.000001 0.032415 -0.000000
0.000000 -0.000000 0.032416
siesta: Pressure (static): -51.93603020 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.032416 -0.000001 0.000000
-0.000001 0.032415 -0.000000
0.000000 -0.000000 0.032416
siesta: Pressure (total): -51.93603020 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.101 -0.539 0.949 1.946 1.946 1.264 1.946 1.264 0.006
0.006 0.017 0.006 0.017 0.090 0.090 0.090
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.899 2.251 -0.414 1.515 1.515 1.515 -0.168 -0.168 -0.168
0.003 0.003 0.005 0.003 0.005
mulliken: Qtot = 15.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.7814
* Maximum dynamic memory allocated = 35 MB
siesta: ==============================
Begin CG move = 4
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 17.630 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 8 x 8 x 8 = 512
superc: Number of atoms, orbitals, and projectors: 1024 14336 16384
outcell: Unit cell vectors (Ang):
2.077738 2.077754 0.000019
2.077698 0.000059 2.077704
0.000038 2.077735 2.077725
outcell: Cell vector modules (Ang) : 2.938376 2.938313 2.938354
outcell: Cell angles (23,13,12) (deg): 59.9985 59.9989 59.9990
outcell: Cell volume (Ang**3) : 17.9384
InitMesh: MESH = 24 x 24 x 24 = 13824
InitMesh: Mesh cutoff (required, used) = 250.000 276.567 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -972.7317 -976.0091 -976.0125 1.0572 -0.0069
siesta: 2 -976.7356 -972.4322 -972.4335 1.2481 0.4298
siesta: 3 -973.4453 -973.4470 -973.4515 0.2002 -0.0291
siesta: 4 -973.7299 -973.1142 -973.1163 0.0570 -0.0393
siesta: 5 -973.7075 -973.4521 -973.4543 0.0203 -0.0453
siesta: 6 -973.7101 -973.6054 -973.6075 0.0093 -0.0472
siesta: 7 -973.7137 -973.7184 -973.7205 0.0004 -0.0466
siesta: 8 -973.7137 -973.7160 -973.7181 0.0002 -0.0465
siesta: 9 -973.7137 -973.7143 -973.7165 0.0001 -0.0465
siesta: E_KS(eV) = -973.7137
siesta: Atomic forces (eV/Ang):
1 0.284198 0.279964 0.278990
2 -0.285124 -0.285033 -0.284175
----------------------------------------
Tot -0.000926 -0.005069 -0.005185
----------------------------------------
Max 0.285124
Res 0.282925 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.285124 constrained
Stress-tensor-Voigt (kbar): -992.02 -991.99 -992.16 -2.45
-1.53 -2.41
Target enthalpy (eV/cell) -973.7159
siesta: Stress tensor (static) (eV/Ang**3):
-0.619166 -0.001529 -0.001502
-0.001529 -0.619146 -0.000953
-0.001502 -0.000953 -0.619251
siesta: Pressure (static): 992.05889402 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.619166 -0.001529 -0.001502
-0.001529 -0.619146 -0.000953
-0.001502 -0.000953 -0.619251
siesta: Pressure (total): 992.05889402 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.093 -0.769 1.218 2.029 2.029 1.263 2.029 1.263 -0.066
-0.066 0.002 -0.066 0.002 0.075 0.075 0.075
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.907 2.313 -0.541 1.533 1.533 1.533 -0.168 -0.168 -0.168
0.006 0.006 0.011 0.006 0.011
mulliken: Qtot = 15.000
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 5
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.921 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.229924 2.229925 0.000001
2.229921 0.000004 2.229922
0.000002 2.229923 2.229923
outcell: Cell vector modules (Ang) : 3.153589 3.153585 3.153588
outcell: Cell angles (23,13,12) (deg): 59.9999 59.9999 59.9999
outcell: Cell volume (Ang**3) : 22.1768
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 375.168 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -971.5134 -969.4902 -969.4923 0.9659 -1.9551
siesta: 2 -975.5636 -974.4558 -974.4594 0.4704 -1.5119
siesta: 3 -974.5019 -974.0990 -974.1021 0.1149 -1.6596
siesta: 4 -974.7537 -974.5773 -974.5810 0.0383 -1.6977
siesta: 5 -974.7515 -974.6526 -974.6559 0.0115 -1.7352
siesta: 6 -974.7440 -974.7009 -974.7042 0.0056 -1.7527
siesta: 7 -974.7439 -974.7429 -974.7462 0.0002 -1.7537
siesta: 8 -974.7438 -974.7436 -974.7468 0.0001 -1.7537
siesta: 9 -974.7438 -974.7438 -974.7471 0.0000 -1.7538
siesta: E_KS(eV) = -974.7439
siesta: Atomic forces (eV/Ang):
1 0.005218 0.005183 0.006368
2 -0.003412 -0.003394 -0.003347
----------------------------------------
Tot 0.001805 0.001788 0.003021
----------------------------------------
Max 0.006368
Res 0.004637 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.006368 constrained
Stress-tensor-Voigt (kbar): 27.37 27.36 27.38 -0.42
-0.24 -0.24
Target enthalpy (eV/cell) -974.7471
siesta: Stress tensor (static) (eV/Ang**3):
0.017081 -0.000263 -0.000148
-0.000263 0.017079 -0.000149
-0.000148 -0.000148 0.017090
siesta: Pressure (static): -27.37068337 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.017081 -0.000263 -0.000148
-0.000263 0.017079 -0.000149
-0.000148 -0.000148 0.017090
siesta: Pressure (total): -27.37068337 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.094 -0.556 0.965 1.950 1.950 1.263 1.950 1.263 0.003
0.003 0.016 0.003 0.016 0.089 0.089 0.089
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.906 2.257 -0.423 1.519 1.519 1.519 -0.169 -0.169 -0.169
0.003 0.003 0.006 0.003 0.006
mulliken: Qtot = 15.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0479
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 6
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.836 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.220225 2.220226 0.000183
2.220152 0.000255 2.220147
0.000254 2.220155 2.220149
outcell: Cell vector modules (Ang) : 3.139873 3.139766 3.139769
outcell: Cell angles (23,13,12) (deg): 59.9925 59.9934 59.9935
outcell: Cell volume (Ang**3) : 21.8839
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 378.430 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7473 -974.9508 -974.9541 0.0653 -1.6760
siesta: 2 -974.7548 -974.7434 -974.7465 0.0750 -1.6413
siesta: 3 -974.7463 -974.8061 -974.8095 0.0221 -1.6621
siesta: 4 -974.7461 -974.7364 -974.7396 0.0011 -1.6576
siesta: 5 -974.7461 -974.7459 -974.7490 0.0001 -1.6608
siesta: E_KS(eV) = -974.7458
siesta: Atomic forces (eV/Ang):
1 -0.022381 -0.022223 -0.022800
2 0.018547 0.018505 0.019236
----------------------------------------
Tot -0.003834 -0.003718 -0.003564
----------------------------------------
Max 0.022800
Res 0.020700 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.022800 constrained
Stress-tensor-Voigt (kbar): -6.43 -6.46 -6.52 -0.20
-0.27 -0.29
Target enthalpy (eV/cell) -974.7490
siesta: Stress tensor (static) (eV/Ang**3):
-0.004013 -0.000126 -0.000178
-0.000126 -0.004034 -0.000171
-0.000178 -0.000171 -0.004072
siesta: Pressure (static): 6.47269288 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.004013 -0.000126 -0.000178
-0.000126 -0.004034 -0.000171
-0.000178 -0.000171 -0.004072
siesta: Pressure (total): 6.47269288 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.086 -0.581 0.988 1.953 1.953 1.263 1.953 1.263 0.000
0.000 0.015 0.000 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.914 2.269 -0.436 1.523 1.523 1.523 -0.171 -0.171 -0.171
0.004 0.004 0.006 0.004 0.006
mulliken: Qtot = 15.000
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 7
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.856 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.222404 2.222406 0.000142
2.222348 0.000199 2.222344
0.000197 2.222350 2.222345
outcell: Cell vector modules (Ang) : 3.142955 3.142872 3.142875
outcell: Cell angles (23,13,12) (deg): 59.9942 59.9949 59.9949
outcell: Cell volume (Ang**3) : 21.9495
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 377.693 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7463 -974.6994 -974.7026 0.0156 -1.6785
siesta: 2 -974.7468 -974.7461 -974.7493 0.0171 -1.6851
siesta: 3 -974.7462 -974.7325 -974.7357 0.0052 -1.6817
siesta: 4 -974.7462 -974.7478 -974.7510 0.0002 -1.6827
siesta: 5 -974.7462 -974.7462 -974.7494 0.0000 -1.6820
siesta: E_KS(eV) = -974.7462
siesta: Atomic forces (eV/Ang):
1 -0.025394 -0.025407 -0.024897
2 0.012831 0.012810 0.013304
----------------------------------------
Tot -0.012563 -0.012596 -0.011594
----------------------------------------
Max 0.025407
Res 0.020066 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.025407 constrained
Stress-tensor-Voigt (kbar): 3.07 3.07 3.03 -0.08
-0.08 -0.08
Target enthalpy (eV/cell) -974.7494
siesta: Stress tensor (static) (eV/Ang**3):
0.001918 -0.000050 -0.000050
-0.000050 0.001917 -0.000049
-0.000050 -0.000049 0.001892
siesta: Pressure (static): -3.05834420 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.001918 -0.000050 -0.000050
-0.000050 0.001917 -0.000049
-0.000050 -0.000049 0.001892
siesta: Pressure (total): -3.05834420 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.088 -0.574 0.982 1.953 1.953 1.263 1.953 1.263 0.001
0.001 0.015 0.001 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.912 2.266 -0.433 1.523 1.523 1.523 -0.170 -0.170 -0.170
0.003 0.003 0.006 0.003 0.006
mulliken: Qtot = 15.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0371
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 8
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.820 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.218380 2.218382 0.000269
2.218305 0.000344 2.218321
0.000343 2.218308 2.218322
outcell: Cell vector modules (Ang) : 3.137265 3.137168 3.137171
outcell: Cell angles (23,13,12) (deg): 59.9895 59.9910 59.9910
outcell: Cell volume (Ang**3) : 21.8282
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 379.043 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7424 -974.8279 -974.8311 0.0503 -1.6373
siesta: 2 -974.7435 -974.7408 -974.7439 0.0344 -1.6230
siesta: 3 -974.7418 -974.7429 -974.7462 0.0065 -1.6299
siesta: 4 -974.7417 -974.7395 -974.7426 0.0031 -1.6295
siesta: 5 -974.7416 -974.7414 -974.7445 0.0001 -1.6307
siesta: 6 -974.7416 -974.7415 -974.7447 0.0001 -1.6307
siesta: E_KS(eV) = -974.7416
siesta: Atomic forces (eV/Ang):
1 0.134452 0.134417 0.134762
2 -0.111413 -0.111457 -0.110681
----------------------------------------
Tot 0.023039 0.022960 0.024081
----------------------------------------
Max 0.134762
Res 0.123418 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.134762 constrained
Stress-tensor-Voigt (kbar): -24.19 -24.19 -24.24 -1.57
-1.60 -1.60
Target enthalpy (eV/cell) -974.7448
siesta: Stress tensor (static) (eV/Ang**3):
-0.015095 -0.000978 -0.001001
-0.000978 -0.015097 -0.001001
-0.001001 -0.001001 -0.015131
siesta: Pressure (static): 24.20553657 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.015095 -0.000978 -0.001001
-0.000978 -0.015097 -0.001001
-0.001001 -0.001001 -0.015131
siesta: Pressure (total): 24.20553657 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.085 -0.589 0.995 1.953 1.953 1.264 1.953 1.264 -0.000
-0.000 0.015 -0.000 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.915 2.272 -0.439 1.524 1.524 1.524 -0.171 -0.171 -0.171
0.004 0.004 0.006 0.004 0.006
mulliken: Qtot = 15.000
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 9
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.851 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.221847 2.221849 0.000160
2.221788 0.000219 2.221787
0.000218 2.221791 2.221788
outcell: Cell vector modules (Ang) : 3.142168 3.142082 3.142085
outcell: Cell angles (23,13,12) (deg): 59.9935 59.9944 59.9944
outcell: Cell volume (Ang**3) : 21.9327
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 377.880 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7469 -974.6617 -974.6649 0.0432 -1.6699
siesta: 2 -974.7479 -974.7457 -974.7489 0.0294 -1.6821
siesta: 3 -974.7464 -974.7443 -974.7474 0.0054 -1.6777
siesta: 4 -974.7464 -974.7476 -974.7508 0.0027 -1.6780
siesta: 5 -974.7464 -974.7463 -974.7495 0.0001 -1.6768
siesta: 6 -974.7464 -974.7463 -974.7495 0.0001 -1.6768
siesta: E_KS(eV) = -974.7464
siesta: Atomic forces (eV/Ang):
1 -0.001162 -0.001184 -0.000959
2 -0.003546 -0.003531 -0.002912
----------------------------------------
Tot -0.004709 -0.004714 -0.003871
----------------------------------------
Max 0.003546
Res 0.002490 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.003546 constrained
Stress-tensor-Voigt (kbar): 1.07 1.07 1.08 -0.04
-0.06 -0.06
Target enthalpy (eV/cell) -974.7496
siesta: Stress tensor (static) (eV/Ang**3):
0.000669 -0.000025 -0.000038
-0.000025 0.000668 -0.000038
-0.000038 -0.000038 0.000674
siesta: Pressure (static): -1.07403989 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000669 -0.000025 -0.000038
-0.000025 0.000668 -0.000038
-0.000038 -0.000038 0.000674
siesta: Pressure (total): -1.07403989 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.088 -0.576 0.983 1.953 1.953 1.263 1.953 1.263 0.001
0.001 0.015 0.001 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.170 -0.170 -0.170
0.003 0.003 0.006 0.003 0.006
mulliken: Qtot = 15.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0051
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 10
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.845 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.221230 2.221232 0.000225
2.221181 0.000274 2.221175
0.000273 2.221184 2.221176
outcell: Cell vector modules (Ang) : 3.141295 3.141220 3.141223
outcell: Cell angles (23,13,12) (deg): 59.9919 59.9925 59.9925
outcell: Cell volume (Ang**3) : 21.9137
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 378.078 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7463 -974.7597 -974.7629 0.0045 -1.6717
siesta: 2 -974.7463 -974.7463 -974.7495 0.0050 -1.6697
siesta: 3 -974.7463 -974.7492 -974.7524 0.0013 -1.6707
siesta: 4 -974.7463 -974.7459 -974.7491 0.0001 -1.6705
siesta: 5 -974.7463 -974.7463 -974.7495 0.0000 -1.6707
siesta: E_KS(eV) = -974.7463
siesta: Atomic forces (eV/Ang):
1 0.004082 0.004118 0.004900
2 0.001609 0.001576 0.001819
----------------------------------------
Tot 0.005690 0.005694 0.006719
----------------------------------------
Max 0.004900
Res 0.003317 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004900 constrained
Stress-tensor-Voigt (kbar): -3.04 -3.04 -3.03 -0.22
-0.24 -0.23
Target enthalpy (eV/cell) -974.7495
siesta: Stress tensor (static) (eV/Ang**3):
-0.001896 -0.000135 -0.000145
-0.000135 -0.001894 -0.000147
-0.000145 -0.000147 -0.001893
siesta: Pressure (static): 3.03543681 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001896 -0.000135 -0.000145
-0.000135 -0.001894 -0.000147
-0.000145 -0.000147 -0.001893
siesta: Pressure (total): 3.03543681 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.087 -0.578 0.985 1.953 1.953 1.263 1.953 1.263 0.001
0.001 0.015 0.001 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.913 2.268 -0.435 1.523 1.523 1.523 -0.171 -0.171 -0.171
0.004 0.004 0.006 0.004 0.006
mulliken: Qtot = 15.000
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 11
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.848 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.221610 2.221612 0.000185
2.221555 0.000240 2.221552
0.000239 2.221558 2.221553
outcell: Cell vector modules (Ang) : 3.141833 3.141751 3.141754
outcell: Cell angles (23,13,12) (deg): 59.9929 59.9936 59.9937
outcell: Cell volume (Ang**3) : 21.9254
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 377.956 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7463 -974.7380 -974.7412 0.0028 -1.6738
siesta: 2 -974.7464 -974.7463 -974.7495 0.0031 -1.6751
siesta: 3 -974.7463 -974.7446 -974.7478 0.0008 -1.6744
siesta: 4 -974.7463 -974.7466 -974.7497 0.0001 -1.6746
siesta: E_KS(eV) = -974.7463
siesta: Atomic forces (eV/Ang):
1 0.005784 0.005767 0.005588
2 -0.002033 -0.002060 -0.001531
----------------------------------------
Tot 0.003750 0.003707 0.004058
----------------------------------------
Max 0.005784
Res 0.004256 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.005784 constrained
Stress-tensor-Voigt (kbar): -1.28 -1.28 -1.27 0.04
0.05 0.05
Target enthalpy (eV/cell) -974.7495
siesta: Stress tensor (static) (eV/Ang**3):
-0.000800 0.000026 0.000029
0.000026 -0.000801 0.000029
0.000029 0.000029 -0.000794
siesta: Pressure (static): 1.27946245 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000800 0.000026 0.000029
0.000026 -0.000801 0.000029
0.000029 0.000029 -0.000794
siesta: Pressure (total): 1.27946245 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.088 -0.577 0.984 1.953 1.953 1.263 1.953 1.263 0.001
0.001 0.015 0.001 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171 -0.171
0.004 0.004 0.006 0.004 0.006
mulliken: Qtot = 15.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0020
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 12
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.847 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.221450 2.221452 0.000205
2.221399 0.000256 2.221394
0.000255 2.221402 2.221395
outcell: Cell vector modules (Ang) : 3.141606 3.141529 3.141531
outcell: Cell angles (23,13,12) (deg): 59.9925 59.9931 59.9931
outcell: Cell volume (Ang**3) : 21.9204
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 378.007 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7463 -974.7498 -974.7530 0.0023 -1.6731
siesta: 2 -974.7463 -974.7463 -974.7495 0.0013 -1.6726
siesta: 3 -974.7463 -974.7463 -974.7495 0.0002 -1.6728
siesta: 4 -974.7463 -974.7462 -974.7494 0.0001 -1.6728
siesta: 5 -974.7463 -974.7463 -974.7495 0.0000 -1.6729
siesta: E_KS(eV) = -974.7463
siesta: Atomic forces (eV/Ang):
1 -0.000375 -0.000331 -0.000108
2 0.004105 0.004067 0.004336
----------------------------------------
Tot 0.003730 0.003736 0.004228
----------------------------------------
Max 0.004336
Res 0.002957 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004336 constrained
Stress-tensor-Voigt (kbar): -1.99 -2.00 -1.89 -0.02
-0.03 -0.03
Target enthalpy (eV/cell) -974.7495
siesta: Stress tensor (static) (eV/Ang**3):
-0.001245 -0.000014 -0.000021
-0.000014 -0.001247 -0.000019
-0.000021 -0.000019 -0.001181
siesta: Pressure (static): 1.96179475 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001245 -0.000014 -0.000021
-0.000014 -0.001247 -0.000019
-0.000021 -0.000019 -0.001181
siesta: Pressure (total): 1.96179475 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.087 -0.577 0.984 1.953 1.953 1.263 1.953 1.263 0.001
0.001 0.015 0.001 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.913 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171 -0.171
0.004 0.004 0.006 0.004 0.006
mulliken: Qtot = 15.000
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 13
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.848 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.221582 2.221584 0.000188
2.221528 0.000243 2.221525
0.000242 2.221531 2.221526
outcell: Cell vector modules (Ang) : 3.141793 3.141713 3.141716
outcell: Cell angles (23,13,12) (deg): 59.9928 59.9935 59.9936
outcell: Cell volume (Ang**3) : 21.9245
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 377.964 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7463 -974.7434 -974.7466 0.0019 -1.6740
siesta: 2 -974.7463 -974.7463 -974.7495 0.0011 -1.6744
siesta: 3 -974.7463 -974.7463 -974.7495 0.0002 -1.6742
siesta: 4 -974.7463 -974.7464 -974.7496 0.0001 -1.6742
siesta: 5 -974.7463 -974.7463 -974.7495 0.0000 -1.6742
siesta: E_KS(eV) = -974.7463
siesta: Atomic forces (eV/Ang):
1 0.004512 0.004672 0.004045
2 -0.000938 -0.000948 -0.000436
----------------------------------------
Tot 0.003574 0.003723 0.003609
----------------------------------------
Max 0.004672
Res 0.003176 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004672 constrained
Stress-tensor-Voigt (kbar): -1.50 -1.46 -1.48 0.09
0.01 -0.01
Target enthalpy (eV/cell) -974.7495
siesta: Stress tensor (static) (eV/Ang**3):
-0.000933 0.000054 -0.000008
0.000054 -0.000914 0.000005
-0.000008 0.000005 -0.000925
siesta: Pressure (static): 1.48065367 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000933 0.000054 -0.000008
0.000054 -0.000914 0.000005
-0.000008 0.000005 -0.000925
siesta: Pressure (total): 1.48065367 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.088 -0.577 0.984 1.953 1.953 1.263 1.953 1.263 0.001
0.001 0.015 0.001 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171 -0.171
0.004 0.004 0.006 0.004 0.006
mulliken: Qtot = 15.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0003
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 14
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.849 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.221626 2.221627 0.000188
2.221574 0.000240 2.221571
0.000239 2.221576 2.221571
outcell: Cell vector modules (Ang) : 3.141855 3.141778 3.141780
outcell: Cell angles (23,13,12) (deg): 59.9929 59.9936 59.9936
outcell: Cell volume (Ang**3) : 21.9259
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 377.950 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7463 -974.7454 -974.7486 0.0003 -1.6746
siesta: 2 -974.7463 -974.7463 -974.7495 0.0004 -1.6747
siesta: 3 -974.7463 -974.7462 -974.7494 0.0001 -1.6746
siesta: E_KS(eV) = -974.7463
siesta: Atomic forces (eV/Ang):
1 0.003750 0.003729 0.004111
2 -0.000278 -0.000304 0.000155
----------------------------------------
Tot 0.003473 0.003425 0.004267
----------------------------------------
Max 0.004111
Res 0.002741 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004111 constrained
Stress-tensor-Voigt (kbar): -1.38 -1.38 -1.31 -0.03
-0.09 -0.09
Target enthalpy (eV/cell) -974.7495
siesta: Stress tensor (static) (eV/Ang**3):
-0.000863 -0.000016 -0.000056
-0.000016 -0.000862 -0.000057
-0.000056 -0.000057 -0.000816
siesta: Pressure (static): 1.35756227 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000863 -0.000016 -0.000056
-0.000016 -0.000862 -0.000057
-0.000056 -0.000057 -0.000816
siesta: Pressure (total): 1.35756227 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.088 -0.577 0.984 1.953 1.953 1.263 1.953 1.263 0.001
0.001 0.015 0.001 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171 -0.171
0.004 0.004 0.006 0.004 0.006
mulliken: Qtot = 15.000
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 15
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.849 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.221696 2.221696 0.000186
2.221648 0.000235 2.221645
0.000235 2.221648 2.221644
outcell: Cell vector modules (Ang) : 3.141953 3.141882 3.141882
outcell: Cell angles (23,13,12) (deg): 59.9931 59.9937 59.9937
outcell: Cell volume (Ang**3) : 21.9281
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 377.926 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7463 -974.7448 -974.7480 0.0005 -1.6752
siesta: 2 -974.7463 -974.7463 -974.7495 0.0006 -1.6754
siesta: 3 -974.7463 -974.7462 -974.7494 0.0001 -1.6753
siesta: 4 -974.7463 -974.7464 -974.7495 0.0000 -1.6753
siesta: E_KS(eV) = -974.7463
siesta: Atomic forces (eV/Ang):
1 0.004187 0.004175 -0.003995
2 0.000847 0.000853 0.001196
----------------------------------------
Tot 0.005034 0.005029 -0.002798
----------------------------------------
Max 0.004187
Res 0.002994 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004187 constrained
Stress-tensor-Voigt (kbar): -1.21 -1.21 0.56 -0.07
-0.04 -0.04
Target enthalpy (eV/cell) -974.7495
siesta: Stress tensor (static) (eV/Ang**3):
-0.000756 -0.000044 -0.000026
-0.000044 -0.000756 -0.000026
-0.000026 -0.000026 0.000352
siesta: Pressure (static): 0.61939932 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000756 -0.000044 -0.000026
-0.000044 -0.000756 -0.000026
-0.000026 -0.000026 0.000352
siesta: Pressure (total): 0.61939932 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.088 -0.576 0.984 1.953 1.953 1.263 1.953 1.263 0.001
0.001 0.015 0.001 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171 -0.171
0.004 0.004 0.006 0.004 0.006
mulliken: Qtot = 15.000
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 16
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.850 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.221809 2.221806 0.000185
2.221767 0.000227 2.221762
0.000228 2.221763 2.221761
outcell: Cell vector modules (Ang) : 3.142110 3.142050 3.142045
outcell: Cell angles (23,13,12) (deg): 59.9933 59.9939 59.9938
outcell: Cell volume (Ang**3) : 21.9316
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 377.887 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7463 -974.7439 -974.7471 0.0008 -1.6763
siesta: 2 -974.7464 -974.7464 -974.7496 0.0009 -1.6766
siesta: 3 -974.7464 -974.7461 -974.7493 0.0002 -1.6765
siesta: 4 -974.7464 -974.7464 -974.7496 0.0000 -1.6765
siesta: E_KS(eV) = -974.7464
siesta: Atomic forces (eV/Ang):
1 -0.004719 -0.004723 -0.003994
2 0.002587 0.002589 0.002849
----------------------------------------
Tot -0.002131 -0.002134 -0.001145
----------------------------------------
Max 0.004723
Res 0.003698 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.004723 constrained
Stress-tensor-Voigt (kbar): 1.12 1.12 1.16 0.02
0.03 0.03
Target enthalpy (eV/cell) -974.7496
siesta: Stress tensor (static) (eV/Ang**3):
0.000697 0.000011 0.000021
0.000011 0.000698 0.000021
0.000021 0.000021 0.000723
siesta: Pressure (static): -1.13056893 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000697 0.000011 0.000021
0.000011 0.000698 0.000021
0.000021 0.000021 0.000723
siesta: Pressure (total): -1.13056893 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.088 -0.576 0.983 1.953 1.953 1.263 1.953 1.263 0.001
0.001 0.015 0.001 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.170 -0.170 -0.170
0.004 0.004 0.006 0.004 0.006
mulliken: Qtot = 15.000
* Maximum dynamic memory allocated = 36 MB
siesta: ==============================
Begin CG move = 17
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 18.850 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 0.000
siesta: k-grid: 0 12 0 0.000
siesta: k-grid: 0 0 12 0.000
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 9604 10976
outcell: Unit cell vectors (Ang):
2.221731 2.221730 0.000186
2.221685 0.000232 2.221681
0.000233 2.221683 2.221680
outcell: Cell vector modules (Ang) : 3.142001 3.141934 3.141932
outcell: Cell angles (23,13,12) (deg): 59.9931 59.9937 59.9937
outcell: Cell volume (Ang**3) : 21.9291
InitMesh: MESH = 30 x 30 x 30 = 27000
InitMesh: Mesh cutoff (required, used) = 250.000 377.914 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -974.7464 -974.7481 -974.7512 0.0006 -1.6758
siesta: 2 -974.7464 -974.7464 -974.7495 0.0006 -1.6755
siesta: 3 -974.7464 -974.7465 -974.7497 0.0001 -1.6757
siesta: 4 -974.7464 -974.7463 -974.7495 0.0000 -1.6756
siesta: E_KS(eV) = -974.7464
siesta: Atomic forces (eV/Ang):
1 -0.005633 -0.005642 -0.004869
2 0.001392 0.001391 0.001659
----------------------------------------
Tot -0.004241 -0.004251 -0.003209
----------------------------------------
Max 0.005642
Res 0.003956 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.005642 constrained
Stress-tensor-Voigt (kbar): 0.79 0.79 0.83 -0.04
-0.01 -0.01
Target enthalpy (eV/cell) -974.7495
siesta: Stress tensor (static) (eV/Ang**3):
0.000493 -0.000023 -0.000007
-0.000023 0.000494 -0.000007
-0.000007 -0.000007 0.000517
siesta: Pressure (static): -0.80316114 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000493 -0.000023 -0.000007
-0.000023 0.000494 -0.000007
-0.000007 -0.000007 0.000517
siesta: Pressure (total): -0.80316114 kBar
mulliken: Atomic and Orbital Populations:
Species: Pt
Atom Qatom Qorb
6s 6s 5dxy 5dyz 5dz2 5dxz 5dx2-y2 5dxy
5dyz 5dz2 5dxz 5dx2-y2 6Ppy 6Ppz 6Ppx
1 9.088 -0.576 0.984 1.953 1.953 1.263 1.953 1.263 0.001
0.001 0.015 0.001 0.015 0.088 0.088 0.088
Species: N
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
3dxy 3dyz 3dz2 3dxz 3dx2-y2
2 5.912 2.267 -0.434 1.523 1.523 1.523 -0.171 -0.171 -0.171
0.004 0.004 0.006 0.004 0.006
mulliken: Qtot = 15.000
* Maximum dynamic memory allocated = 36 MB
outcoor: Relaxed atomic coordinates (fractional):
-0.00015043 -0.00009060 -0.00009192 1 Pt 1
0.49979152 0.49982518 0.49982538 2 N 2
outcell: Unit cell vectors (Ang):
2.221731 2.221730 0.000186
2.221685 0.000232 2.221681
0.000233 2.221683 2.221680
outcell: Cell vector modules (Ang) : 3.142001 3.141934 3.141932
outcell: Cell angles (23,13,12) (deg): 59.9931 59.9937 59.9937
outcell: Cell volume (Ang**3) : 21.9291
coxmol: Writing XMOL coordinates into file ptnRS.xyz
siesta: Program's energy decomposition (eV):
siesta: Eions = 1401.175675
siesta: Ena = 241.332615
siesta: Ekin = 691.485265
siesta: Enl = -317.830910
siesta: DEna = -4.953655
siesta: DUscf = 4.165897
siesta: DUext = 0.000000
siesta: Exc = -187.769894
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -974.746366
siesta: Etot = -974.746358
siesta: FreeEng = -974.749547
siesta: Final energy (eV):
siesta: Kinetic = 691.485265
siesta: Hartree = 82.317724
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -187.769894
siesta: Ion-electron = -719.815005
siesta: Ion-ion = -840.964447
siesta: Ekinion = 0.000000
siesta: Total = -974.746358
siesta: Stress tensor (static) (eV/Ang**3):
siesta: 0.000493 -0.000023 -0.000007
siesta: -0.000023 0.000494 -0.000007
siesta: -0.000007 -0.000007 0.000517
siesta: Constrained stress tensor (static) (eV/Ang**3):
siesta: 0.000493 -0.000023 -0.000007
siesta: -0.000023 0.000494 -0.000007
siesta: -0.000007 -0.000007 0.000517
siesta: Cell volume = 21.929137 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00000546 -0.00000925 Ry/Bohr**3
siesta: -0.00050129 -0.00084885 eV/Ang**3
siesta: -0.80316114 -1.36002229 kBar
* Maximum dynamic memory allocated : Node 0 = 36 MB
* Maximum dynamic memory allocated : Node 1 = 35 MB
* Maximum memory occured during ranger
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 5494.790 5494.790 100.00
timer: Setup 1 2.630 2.630 0.05
timer: bands 1 0.000 0.000 0.00
timer: writewave 1 0.000 0.000 0.00
timer: KSV_init 1 0.000 0.000 0.00
timer: IterMD 18 305.072 5491.290 99.94
timer: hsparse 22 2.139 47.060 0.86
timer: overfsm 36 0.158 5.691 0.10
timer: IterSCF 133 40.670 5409.089 98.44
timer: kinefsm 36 0.155 5.591 0.10
timer: nlefsm 36 10.420 375.131 6.83
timer: DHSCF 133 5.329 708.719 12.90
timer: DHSCF1 18 0.809 14.559 0.26
timer: DHSCF2 18 14.373 258.721 4.71
timer: REORD 834 0.000 0.090 0.00
timer: POISON 151 0.009 1.329 0.02
timer: DHSCF3 133 2.787 370.689 6.75
timer: rhoofd 133 1.244 165.440 3.01
timer: cellXC 133 0.016 2.131 0.04
timer: vmat 133 1.450 192.878 3.51
timer: diagon 115 36.170 4159.502 75.70
timer: cdiag 231840 0.012 2752.704 50.10
timer: cdiag1 231840 0.001 154.803 2.82
timer: cdiag2 231840 0.001 216.046 3.93
timer: cdiag3 231840 0.009 2132.258 38.81
timer: cdiag4 231840 0.000 62.868 1.14
timer: DHSCF4 18 3.587 64.570 1.18
timer: dfscf 18 2.737 49.260 0.90
timer: optical 1 0.000 0.000 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 2608.570 2608.570 100.00
elaps: Setup 1 2.220 2.220 0.09
elaps: bands 1 0.000 0.000 0.00
elaps: writewave 1 0.010 0.010 0.00
elaps: KSV_init 1 0.000 0.000 0.00
elaps: IterMD 18 144.772 2605.890 99.90
elaps: hsparse 22 1.091 24.000 0.92
elaps: overfsm 36 0.087 3.130 0.12
elaps: IterSCF 133 19.283 2564.690 98.32
elaps: kinefsm 36 0.083 2.990 0.11
elaps: nlefsm 36 4.182 150.540 5.77
elaps: DHSCF 133 2.671 355.260 13.62
elaps: DHSCF1 18 0.406 7.300 0.28
elaps: DHSCF2 18 7.183 129.290 4.96
elaps: REORD 834 0.000 0.060 0.00
elaps: POISON 151 0.004 0.610 0.02
elaps: DHSCF3 133 1.391 184.980 7.09
elaps: rhoofd 133 0.652 86.670 3.32
elaps: cellXC 133 0.009 1.150 0.04
elaps: vmat 133 0.724 96.260 3.69
elaps: diagon 115 16.521 1899.880 72.83
elaps: cdiag 231840 0.005 1206.230 46.24
elaps: cdiag1 231840 0.000 69.680 2.67
elaps: cdiag2 231840 0.000 80.290 3.08
elaps: cdiag3 231840 0.004 934.660 35.83
elaps: cdiag4 231840 0.000 26.350 1.01
elaps: DHSCF4 18 1.869 33.650 1.29
elaps: dfscf 18 1.441 25.930 0.99
elaps: optical 1 0.000 0.000 0.00
>> End of run: 22-MAR-2007 13:26:09
PS:
Read file <err.file> for stderr output of this job.
