hello siesta user,
i am running siesta in parallel. As a test i run the same problem in
parallel which i already run in serial. But now the energy of the system in
parallel become very large as compared to the same system when i run in
serial......
can anybody suggest me what is the problem
i am sending the two output file as
tmse.serial and tmse.parallel for serial and parallel results respec...
thanks
________________________________
Here's a new way to find what you're looking for - Yahoo! Answers
--0-2002543467-1172055332=:51085--
Siesta Version: siesta-2.0-release
Architecture : i686-pc-linux-gnu--Portland
Compiler flags: mpif90 -g -fast
PARALLEL version
* Running in serial mode with MPI
>> Start of run: 21-FEB-2007 11:44:07
***********************
* 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 tmse
SystemLabel tmse
NumberOfAtoms 2
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 69 Tm
2 34 Se
%endblock ChemicalSpeciesLabel
PAO.BasisType split
#PAO.BasisSize DZP
PAO.EnergyShift 0.1 eV
PAO.SplitNorm 0.2000
%block PAO.Basis # Define Basis set
Tm 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=4 3 2 P
6.982 5.645
1.000 1.000
Se 2
n=4 0 2
5.64483 3.02914
1.00 1.00
n=4 1 2
7.25855 2.85547
1.00 1.00
%endblock PAO.Basis
LatticeConstant 5.6900 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.
%block kgrid_Monkhorst_Pack
12 0 0 0.0
0 12 0 0.0
0 0 12 0.0
%endblock kgrid_Monkhorst_Pack
Diag.DivideAndConquer .false.
************************** End of input data file
*****************************
reinit:
-----------------------------------------------------------------------
reinit: System Name: tmse
reinit:
-----------------------------------------------------------------------
reinit: System Label: tmse
reinit:
-----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals
----------
Species number: 1 Label: Tm Atomic number: 69
Species number: 2 Label: Se Atomic number: 34
Ground state valence configuration: 6s02 4f13
Reading pseudopotential information in formatted form from Tm.psf
Ground state valence configuration: 4s02 4p04
Reading pseudopotential information in formatted form from Se.psf
For Tm, standard SIESTA heuristics set lmxkb to 5
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: For Tm lmxkb would have been set to 5
Setting it to maximum value of 3 (f projector)
Warning: Empty PAO shell. l = 1
Will have a KB projector anyway...
Warning: Empty PAO shell. l = 2
Will have a KB projector anyway...
For Se, 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>
===============================================================================
Tm Z= 69 Mass= 168.93 Charge= 0.00000
Lmxo=3 Lmxkb=3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=6
n=1 nzeta=2 polorb=1
vcte: 0.00000
rinn: 0.00000
rcs: 6.9820 5.6450
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=6
L=2 Nsemic=0 Cnfigmx=5
L=3 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=1
vcte: 0.00000
rinn: 0.00000
rcs: 6.9820 5.6450
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 Tm (Z = 69)
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( 2.00) rc: 3.97
6p( 0.00) rc: 3.97
5d( 0.00) rc: 3.97
4f(13.00) rc: 4.17
Total valence charge: 15.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 5.4925
V l=1 = -2*Zval/r beyond r= 5.4925
V l=2 = -2*Zval/r beyond r= 5.4925
V l=3 = -2*Zval/r beyond r= 5.4925
All V_l potentials equal beyond r= 4.1201
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 5.4925
Using large-core scheme for Vlocal
atom: Estimated core radius 5.49252
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 5.84676
atom: Maximum radius for r*vlocal+2*Zval: 5.56161
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= 4.277570 el= -0.296039 Ekb= -0.622965 kbcos= -0.594473
l= 1 rc= 4.277570 el= -0.086738 Ekb= -0.619196 kbcos= -0.226166
l= 2 rc= 4.224433 el= -0.071792 Ekb= -4.063882 kbcos= -0.589249
l= 3 rc= 4.120130 el= -0.251699 Ekb=-12.164449 kbcos= -0.886908
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 = 6.964935
energy = -0.261274
kinetic = 0.241240
potential(screened) = -0.502514
potential(ionic) = -9.172153
izeta = 2
rmatch = 5.702400
splitnorm = 0.552865
energy = 0.042306
kinetic = 0.687590
potential(screened) = -0.645284
potential(ionic) = -9.732488
SPLIT: Orbitals with angular momentum L= 3
SPLIT: Basis orbitals for state 4f
izeta = 1
lambda = 1.000000
rc = 6.964935
energy = -0.251906
kinetic = 8.040232
potential(screened) = -8.292139
potential(ionic) = -23.259849
izeta = 2
rmatch = 5.702400
splitnorm = 0.000455
energy = -0.251408
kinetic = 8.068044
potential(screened) = -8.319452
potential(ionic) = -23.307249
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 6s
izeta = 1
rc = 6.964935
energy = -0.049206
kinetic = 0.458911
potential(screened) = -0.508117
potential(ionic) = -8.638323
POLgen: Perturbative polarization orbital with L= 4
POLgen: Polarization orbital for state 4f
izeta = 1
rc = 6.964935
energy = 3.369074
kinetic = 10.268329
potential(screened) = -6.899255
potential(ionic) = -21.197479
atom: Total number of Sankey-type orbitals: 28
atm_pop: Valence configuration(local Pseudopot. screening):
6s( 2.00)
6p( 0.00)
5d( 0.00)
4f(13.00)
Vna: chval, zval: 15.00000 15.00000
Vna: Cut-off radius for the neutral-atom potential: 6.964935
atom:
_________________________________________________________________________
<basis_specs>
===============================================================================
Se Z= 34 Mass= 78.960 Charge= 0.00000
Lmxo=1 Lmxkb=2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=0
vcte: 0.00000
rinn: 0.00000
rcs: 5.6448 3.0291
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=0
vcte: 0.00000
rinn: 0.00000
rcs: 7.2586 2.8555
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 Se (Z = 34)
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):
4s( 2.00) rc: 1.80
4p( 4.00) rc: 2.09
4d( 0.00) rc: 1.89
Total valence charge: 6.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 3.1935
V l=1 = -2*Zval/r beyond r= 3.1935
V l=2 = -2*Zval/r beyond r= 3.1935
All V_l potentials equal beyond r= 2.0619
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.1935
Using large-core scheme for Vlocal
atom: Estimated core radius 3.19350
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.52937
atom: Maximum radius for r*vlocal+2*Zval: 3.23367
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= 2.140641 el= -1.282149 Ekb= 7.514714 kbcos= 0.238681
l= 1 rc= 2.140641 el= -0.489584 Ekb= 2.689557 kbcos= 0.242169
l= 2 rc= 2.140641 el= 0.002371 Ekb= 7.497228 kbcos= 0.019395
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 4s
izeta = 1
lambda = 1.000000
rc = 5.746706
energy = -1.281402
kinetic = 0.781756
potential(screened) = -2.063158
potential(ionic) = -6.675439
izeta = 2
rmatch = 3.075956
splitnorm = 0.366048
energy = -0.797323
kinetic = 1.874138
potential(screened) = -2.671461
potential(ionic) = -7.590957
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 4p
izeta = 1
lambda = 1.000000
rc = 7.378937
energy = -0.488435
kinetic = 1.123771
potential(screened) = -1.612206
potential(ionic) = -5.763251
izeta = 2
rmatch = 2.853693
splitnorm = 0.582656
energy = 0.370860
kinetic = 2.968627
potential(screened) = -2.597767
potential(ionic) = -7.551113
atom: Total number of Sankey-type orbitals: 8
atm_pop: Valence configuration(local Pseudopot. screening):
4s( 2.00)
4p( 4.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 7.378937
atom:
_________________________________________________________________________
prinput: Basis input
----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 69 Tm # Species index, atomic number, species
label
2 34 Se # Species index, atomic number, species
label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Tm 2 # Species label, number of l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.965 5.702
1.000 1.000
n=4 3 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.965 5.702
1.000 1.000
Se 2 # Species label, number of l-shells
n=4 0 2 # n, l, Nzeta
5.747 3.076
1.000 1.000
n=4 1 2 # n, l, Nzeta
7.379 2.854
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 = 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 = F
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: 5.37627 5.37627 5.37627 2 2
initatomlists: Number of atoms, orbitals, and projectors: 2 36 25
siesta: System type = bulk
* ProcessorY, Blocksize: 1 24
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 24.141 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 12348 8575
* Maximum dynamic memory allocated = 2 MB
siesta: ==============================
Begin CG move = 0
==============================
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 12348 8575
outcell: Unit cell vectors (Ang):
2.845000 2.845000 0.000000
2.845000 0.000000 2.845000
0.000000 2.845000 2.845000
outcell: Cell vector modules (Ang) : 4.023438 4.023438 4.023438
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 46.0550
InitMesh: MESH = 32 x 32 x 32 = 32768
InitMesh: Mesh cutoff (required, used) = 250.000 262.240 Ry
* Maximum dynamic memory allocated = 66 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Eions = 1578.050130
siesta: Ena = -128022.794811
siesta: Ekin = 1511.164452
siesta: Enl = -1682.384356
siesta: DEna = 0.000000
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -274.846537
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -130044.829490
siesta: Etot = -130046.911382
siesta: FreeEng = -130046.911382
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -130044.8295 -130046.9114 -130046.9114 29.0146 -2.1245
timer: Routine,Calls,Time,% = IterSCF 1 112.000 77.78
elaps: Routine,Calls,Wall,% = IterSCF 1 116.768 81.70
siesta: 2 -130045.3498 -130042.9887 -130043.0494 5.8212 -4.3336
siesta: 3 -130043.9579 -130044.2517 -130044.2609 5.0378 -3.0233
siesta: 4 -130043.9401 -130043.9406 -130043.9789 1.2503 -3.3272
siesta: 5 -130043.9374 -130044.1662 -130044.2006 0.5374 -3.4290
siesta: 6 -130043.9363 -130044.1109 -130044.1473 0.4932 -3.3866
siesta: 7 -130043.9365 -130043.9712 -130044.0075 0.1565 -3.3740
siesta: 8 -130043.9361 -130043.9467 -130043.9824 0.0409 -3.3577
siesta: 9 -130043.9357 -130043.9140 -130043.9500 0.1006 -3.3330
siesta: 10 -130043.9359 -130043.9370 -130043.9734 0.0043 -3.3487
Siesta Version: siesta-2.0-release
Architecture : intel-mkl
Compiler flags: ifort -static -static-libcxa -w -mp1 -tpp6 -O2
SERIAL version
* Running in serial mode
>> Start of run: 23-NOV-2006 11:33:17
***********************
* 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 tmse
SystemLabel tmse
NumberOfAtoms 2
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 69 Tm
2 34 Se
%endblock ChemicalSpeciesLabel
PAO.BasisType split
#PAO.BasisSize DZP
PAO.EnergyShift 0.1 eV
PAO.SplitNorm 0.2000
%block PAO.Basis # Define Basis set
Tm 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=4 3 2 P
6.982 5.645
1.000 1.000
Se 2
n=4 0 2
5.64483 3.02914
1.00 1.00
n=4 1 2
7.25855 2.85547
1.00 1.00
%endblock PAO.Basis
LatticeConstant 5.6900 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.
%block kgrid_Monkhorst_Pack
12 0 0 0.0
0 12 0 0.0
0 0 12 0.0
%endblock kgrid_Monkhorst_Pack
Diag.DivideAndConquer .false.
************************** End of input data file
*****************************
reinit:
-----------------------------------------------------------------------
reinit: System Name: tmse
reinit:
-----------------------------------------------------------------------
reinit: System Label: tmse
reinit:
-----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals
----------
Species number: 1 Label: Tm Atomic number: 69
Species number: 2 Label: Se Atomic number: 34
Ground state valence configuration: 6s02 4f13
Reading pseudopotential information in formatted form from Tm.psf
Ground state valence configuration: 4s02 4p04
Reading pseudopotential information in formatted form from Se.psf
For Tm, standard SIESTA heuristics set lmxkb to 5
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: For Tm lmxkb would have been set to 5
Setting it to maximum value of 3 (f projector)
Warning: Empty PAO shell. l = 1
Will have a KB projector anyway...
Warning: Empty PAO shell. l = 2
Will have a KB projector anyway...
For Se, 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>
===============================================================================
Tm Z= 69 Mass= 168.93 Charge= 0.0000
Lmxo=3 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
L=3 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=1
vcte: 0.0000
rinn: 0.0000
rcs: 6.9820 5.6450
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 Tm (Z = 69)
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( 2.00) rc: 3.97
6p( 0.00) rc: 3.97
5d( 0.00) rc: 3.97
4f(13.00) rc: 4.17
Total valence charge: 15.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 5.4925
V l=1 = -2*Zval/r beyond r= 5.4925
V l=2 = -2*Zval/r beyond r= 5.4925
V l=3 = -2*Zval/r beyond r= 5.4925
All V_l potentials equal beyond r= 4.1201
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 5.4925
Using large-core scheme for Vlocal
atom: Estimated core radius 5.49252
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 5.84676
atom: Maximum radius for r*vlocal+2*Zval: 5.56161
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= 4.277570 el= -0.296039 Ekb= -0.622965 kbcos= -0.594473
l= 1 rc= 4.277570 el= -0.086738 Ekb= -0.619196 kbcos= -0.226166
l= 2 rc= 4.224433 el= -0.071792 Ekb= -4.063882 kbcos= -0.589249
l= 3 rc= 4.120130 el= -0.251699 Ekb=-12.164449 kbcos= -0.886908
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 = 6.964935
energy = -0.261274
kinetic = 0.241240
potential(screened) = -0.502514
potential(ionic) = -9.172153
izeta = 2
rmatch = 5.702400
splitnorm = 0.552865
energy = 0.042306
kinetic = 0.687590
potential(screened) = -0.645284
potential(ionic) = -9.732488
SPLIT: Orbitals with angular momentum L= 3
SPLIT: Basis orbitals for state 4f
izeta = 1
lambda = 1.000000
rc = 6.964935
energy = -0.251906
kinetic = 8.040232
potential(screened) = -8.292139
potential(ionic) = -23.259849
izeta = 2
rmatch = 5.702400
splitnorm = 0.000455
energy = -0.251408
kinetic = 8.068044
potential(screened) = -8.319452
potential(ionic) = -23.307249
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 6s
izeta = 1
rc = 6.964935
energy = -0.049206
kinetic = 0.458911
potential(screened) = -0.508117
potential(ionic) = -8.638323
POLgen: Perturbative polarization orbital with L= 4
POLgen: Polarization orbital for state 4f
izeta = 1
rc = 6.964935
energy = 3.369074
kinetic = 10.268329
potential(screened) = -6.899255
potential(ionic) = -21.197479
atom: Total number of Sankey-type orbitals: 28
atm_pop: Valence configuration(local Pseudopot. screening):
6s( 2.00)
6p( 0.00)
5d( 0.00)
4f(13.00)
Vna: chval, zval: 15.00000 15.00000
Vna: Cut-off radius for the neutral-atom potential: 6.964935
atom:
_________________________________________________________________________
<basis_specs>
===============================================================================
Se Z= 34 Mass= 78.960 Charge= 0.0000
Lmxo=1 Lmxkb=2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 5.6448 3.0291
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 7.2585 2.8555
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 Se (Z = 34)
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):
4s( 2.00) rc: 1.80
4p( 4.00) rc: 2.09
4d( 0.00) rc: 1.89
Total valence charge: 6.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 3.1935
V l=1 = -2*Zval/r beyond r= 3.1935
V l=2 = -2*Zval/r beyond r= 3.1935
All V_l potentials equal beyond r= 2.0619
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.1935
Using large-core scheme for Vlocal
atom: Estimated core radius 3.19350
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.52937
atom: Maximum radius for r*vlocal+2*Zval: 3.23367
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= 2.140641 el= -1.282149 Ekb= 7.514714 kbcos= 0.238681
l= 1 rc= 2.140641 el= -0.489584 Ekb= 2.689557 kbcos= 0.242169
l= 2 rc= 2.140641 el= 0.002371 Ekb= 7.497228 kbcos= 0.019395
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 4s
izeta = 1
lambda = 1.000000
rc = 5.746706
energy = -1.281402
kinetic = 0.781756
potential(screened) = -2.063158
potential(ionic) = -6.675439
izeta = 2
rmatch = 3.075956
splitnorm = 0.366048
energy = -0.797323
kinetic = 1.874138
potential(screened) = -2.671461
potential(ionic) = -7.590957
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 4p
izeta = 1
lambda = 1.000000
rc = 7.378937
energy = -0.488435
kinetic = 1.123771
potential(screened) = -1.612206
potential(ionic) = -5.763251
izeta = 2
rmatch = 2.853693
splitnorm = 0.582656
energy = 0.370860
kinetic = 2.968627
potential(screened) = -2.597767
potential(ionic) = -7.551113
atom: Total number of Sankey-type orbitals: 8
atm_pop: Valence configuration(local Pseudopot. screening):
4s( 2.00)
4p( 4.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 7.378937
atom:
_________________________________________________________________________
prinput: Basis input
----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 69 Tm # Species index, atomic number, species
label
2 34 Se # Species index, atomic number, species
label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Tm 2 # Species label, number of l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.965 5.702
1.000 1.000
n=4 3 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.965 5.702
1.000 1.000
Se 2 # Species label, number of l-shells
n=4 0 2 # n, l, Nzeta
5.747 3.076
1.000 1.000
n=4 1 2 # n, l, Nzeta
7.379 2.854
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 = 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 = F
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: 5.37627 5.37627 5.37627 2 2
initatomlists: Number of atoms, orbitals, and projectors: 2 36 25
siesta: System type = bulk
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 24.141 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 12348 8575
* Maximum dynamic memory allocated = 2 MB
siesta: ==============================
Begin CG move = 0
==============================
superc: Internal auxiliary supercell: 7 x 7 x 7 = 343
superc: Number of atoms, orbitals, and projectors: 686 12348 8575
outcell: Unit cell vectors (Ang):
2.845000 2.845000 0.000000
2.845000 0.000000 2.845000
0.000000 2.845000 2.845000
outcell: Cell vector modules (Ang) : 4.023438 4.023438 4.023438
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 46.0550
InitMesh: MESH = 32 x 32 x 32 = 32768
InitMesh: Mesh cutoff (required, used) = 250.000 262.240 Ry
* Maximum dynamic memory allocated = 66 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Eions = 1578.050130
siesta: Ena = 203.897261
siesta: Ekin = 1511.164452
siesta: Enl = -1682.384356
siesta: DEna = 0.000000
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -274.846537
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -1818.137417
siesta: Etot = -1820.219310
siesta: FreeEng = -1820.219310
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1818.1374 -1820.2193 -1820.2193 29.0146 -2.1245
timer: Routine,Calls,Time,% = IterSCF 1 92.140 78.10
elaps: Routine,Calls,Wall,% = IterSCF 1 92.563 77.88
siesta: 2 -1818.6578 -1816.2967 -1816.3574 5.8212 -4.3336
siesta: 3 -1817.2659 -1817.5596 -1817.5689 5.0378 -3.0233
siesta: 4 -1817.2480 -1817.2485 -1817.2868 1.2503 -3.3272
siesta: 5 -1817.2453 -1817.4741 -1817.5085 0.5374 -3.4290
siesta: 6 -1817.2442 -1817.4188 -1817.4553 0.4932 -3.3866
siesta: 7 -1817.2444 -1817.2792 -1817.3155 0.1564 -3.3740
siesta: 8 -1817.2440 -1817.2547 -1817.2904 0.0416 -3.3578
siesta: 9 -1817.2437 -1817.2218 -1817.2578 0.1013 -3.3330
siesta: 10 -1817.2439 -1817.2453 -1817.2816 0.0056 -3.3489
siesta: 11 -1817.2438 -1817.2437 -1817.2797 0.0009 -3.3479
siesta: 12 -1817.2438 -1817.2440 -1817.2801 0.0011 -3.3481
siesta: 13 -1817.2439 -1817.2439 -1817.2799 0.0001 -3.3480
siesta: E_KS(eV) = -1817.2439
siesta: E_KS - E_eggbox = -1817.2439
siesta: Atomic forces (eV/Ang):
1 -0.000004 -0.000024 -0.000121
2 0.000000 0.000001 0.000007
----------------------------------------
Tot -0.000004 -0.000023 -0.000114
----------------------------------------
Max 0.000121
Res 0.000050 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000121 constrained
Stress-tensor-Voigt (kbar): -436.04 -436.04 -436.04 0.00
0.00 0.00
Target enthalpy (eV/cell) -1817.2799
siesta: Stress tensor (static) (eV/Ang**3):
-0.272155 0.000000 0.000000
0.000000 -0.272154 0.000000
0.000000 0.000000 -0.272154
siesta: Pressure (static): 436.04419178 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.272155 0.000000 0.000000
0.000000 -0.272154 0.000000
0.000000 0.000000 -0.272154
siesta: Pressure (total): 436.04419178 kBar
mulliken: Atomic and Orbital Populations:
Species: Tm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 4 4 4 4 4
4 4 4 4
1 13.767 0.257 0.120 2.027 2.839 2.624 1.132 2.624 3.519
2.027 -0.184 -0.872 -0.738 0.647 -0.738 -1.569 -0.184
0.078 0.078 0.078 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
Species: Se
Atom Qatom Qorb
4s 4s 4py 4pz 4px 4py 4pz 4px
2 7.233 2.078 -0.099 1.806 1.806 1.806 -0.055 -0.055 -0.055
mulliken: Qtot = 21.000
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 = 66 MB
siesta: ==============================
Begin CG move = 1
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 25.256 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: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 7776 5400
outcell: Unit cell vectors (Ang):
2.976405 2.976405 0.000000
2.976405 0.000000 2.976405
0.000000 2.976405 2.976405
outcell: Cell vector modules (Ang) : 4.209272 4.209272 4.209272
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 52.7359
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 303.238 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1819.0667 -1816.3462 -1816.3823 9.8579 -1.3108
siesta: 2 -1819.8394 -1817.6069 -1817.6540 12.1970 -4.2496
siesta: 3 -1818.6928 -1817.7360 -1817.7626 10.0444 -3.2073
siesta: 4 -1818.4883 -1817.8822 -1817.9264 7.8257 -3.2053
siesta: 5 -1818.5669 -1818.5091 -1818.5666 0.4118 -3.3672
siesta: 6 -1818.5644 -1818.5695 -1818.6172 0.2269 -3.4191
siesta: 7 -1818.5535 -1818.5657 -1818.6134 0.1786 -3.4270
siesta: 8 -1818.5486 -1818.5493 -1818.5992 0.0456 -3.4270
siesta: 9 -1818.5482 -1818.5470 -1818.5995 0.0292 -3.4265
siesta: 10 -1818.5486 -1818.5467 -1818.5990 0.0191 -3.4248
siesta: 11 -1818.5485 -1818.5473 -1818.5992 0.0061 -3.4237
siesta: 12 -1818.5484 -1818.5475 -1818.5994 0.0039 -3.4228
siesta: 13 -1818.5484 -1818.5477 -1818.5996 0.0035 -3.4220
siesta: 14 -1818.5483 -1818.5479 -1818.5998 0.0021 -3.4218
siesta: 15 -1818.5483 -1818.5481 -1818.6000 0.0014 -3.4219
siesta: 16 -1818.5483 -1818.5483 -1818.6002 0.0006 -3.4219
siesta: 17 -1818.5483 -1818.5483 -1818.6002 0.0003 -3.4219
siesta: 18 -1818.5483 -1818.5483 -1818.6003 0.0001 -3.4219
siesta: 19 -1818.5483 -1818.5483 -1818.6003 0.0000 -3.4219
siesta: E_KS(eV) = -1818.5483
siesta: Atomic forces (eV/Ang):
1 0.000070 0.000098 0.000101
2 -0.000053 -0.000063 -0.000108
----------------------------------------
Tot 0.000017 0.000035 -0.000008
----------------------------------------
Max 0.000108
Res 0.000085 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000108 constrained
Stress-tensor-Voigt (kbar): -215.21 -215.22 -215.21 0.00
0.00 0.00
Target enthalpy (eV/cell) -1818.6002
siesta: Stress tensor (static) (eV/Ang**3):
-0.134325 0.000000 0.000000
0.000000 -0.134325 0.000000
0.000000 0.000000 -0.134325
siesta: Pressure (static): 215.21446373 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.134325 0.000000 0.000000
0.000000 -0.134325 0.000000
0.000000 0.000000 -0.134325
siesta: Pressure (total): 215.21446373 kBar
mulliken: Atomic and Orbital Populations:
Species: Tm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 4 4 4 4 4
4 4 4 4
1 13.757 0.333 0.092 2.427 2.532 2.617 2.142 2.617 2.901
2.427 -0.588 -0.607 -0.739 -0.361 -0.739 -0.966 -0.588
0.087 0.087 0.087 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
Species: Se
Atom Qatom Qorb
4s 4s 4py 4pz 4px 4py 4pz 4px
2 7.243 2.061 -0.099 1.825 1.825 1.825 -0.065 -0.065 -0.065
mulliken: Qtot = 21.000
* Maximum dynamic memory allocated = 66 MB
siesta: ==============================
Begin CG move = 2
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 27.040 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: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 7776 5400
outcell: Unit cell vectors (Ang):
3.186653 3.186652 0.000000
3.186653 0.000000 3.186653
0.000000 3.186653 3.186653
outcell: Cell vector modules (Ang) : 4.506607 4.506608 4.506608
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 64.7194
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 264.544 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1819.3561 -1818.6652 -1818.7171 4.4374 -3.4271
siesta: 2 -1819.3445 -1819.2874 -1819.3612 1.7459 -3.5595
siesta: 3 -1819.3209 -1819.3205 -1819.4011 1.0448 -3.6639
siesta: 4 -1819.3189 -1819.3131 -1819.3887 0.2322 -3.6821
siesta: 5 -1819.3168 -1819.3135 -1819.3867 0.0124 -3.6356
siesta: 6 -1819.3169 -1819.3142 -1819.3893 0.0085 -3.6379
siesta: 7 -1819.3170 -1819.3148 -1819.3896 0.0048 -3.6387
siesta: 8 -1819.3170 -1819.3161 -1819.3909 0.0016 -3.6389
siesta: 9 -1819.3170 -1819.3164 -1819.3911 0.0012 -3.6390
siesta: 10 -1819.3170 -1819.3170 -1819.3917 0.0000 -3.6394
siesta: E_KS(eV) = -1819.3170
siesta: Atomic forces (eV/Ang):
1 0.000104 0.000125 0.000160
2 -0.000074 -0.000088 -0.000147
----------------------------------------
Tot 0.000031 0.000037 0.000012
----------------------------------------
Max 0.000160
Res 0.000120 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000160 constrained
Stress-tensor-Voigt (kbar): -26.88 -26.88 -26.88 0.00
0.00 0.00
Target enthalpy (eV/cell) -1819.3917
siesta: Stress tensor (static) (eV/Ang**3):
-0.016775 0.000000 0.000000
0.000000 -0.016775 0.000000
0.000000 0.000000 -0.016775
siesta: Pressure (static): 26.87705534 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.016775 0.000000 0.000000
0.000000 -0.016775 0.000000
0.000000 0.000000 -0.016775
siesta: Pressure (total): 26.87705534 kBar
mulliken: Atomic and Orbital Populations:
Species: Tm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 4 4 4 4 4
4 4 4 4
1 13.876 0.442 0.057 2.423 1.989 2.412 2.440 2.412 2.395
2.423 -0.579 -0.101 -0.538 -0.641 -0.538 -0.477 -0.579
0.112 0.112 0.112 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
Species: Se
Atom Qatom Qorb
4s 4s 4py 4pz 4px 4py 4pz 4px
2 7.124 2.007 -0.076 1.798 1.798 1.798 -0.067 -0.067 -0.067
mulliken: Qtot = 21.000
* Maximum dynamic memory allocated = 66 MB
siesta: ==============================
Begin CG move = 3
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 28.971 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: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 7776 5400
outcell: Unit cell vectors (Ang):
3.414253 3.414251 0.000000
3.414253 0.000000 3.414253
0.000000 3.414252 3.414253
outcell: Cell vector modules (Ang) : 4.828482 4.828483 4.828482
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 79.6007
InitMesh: MESH = 40 x 40 x 40 = 64000
InitMesh: Mesh cutoff (required, used) = 250.000 284.506 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1819.1493 -1818.4610 -1818.5357 2.7600 -3.3625
siesta: 2 -1819.1286 -1819.0863 -1819.1819 2.0474 -4.1280
siesta: 3 -1819.1168 -1819.1020 -1819.1841 1.1737 -4.0239
siesta: 4 -1819.1112 -1819.1084 -1819.1952 0.0194 -3.8981
siesta: 5 -1819.1116 -1819.1103 -1819.2002 0.0167 -3.9033
siesta: 6 -1819.1129 -1819.1106 -1819.2000 0.0237 -3.9030
siesta: 7 -1819.1116 -1819.1112 -1819.2001 0.0031 -3.9043
siesta: 8 -1819.1117 -1819.1114 -1819.2007 0.0059 -3.9050
siesta: 9 -1819.1117 -1819.1115 -1819.2007 0.0008 -3.9053
siesta: 10 -1819.1116 -1819.1116 -1819.2009 0.0009 -3.9055
siesta: 11 -1819.1116 -1819.1116 -1819.2009 0.0004 -3.9056
siesta: 12 -1819.1116 -1819.1116 -1819.2009 0.0002 -3.9056
siesta: 13 -1819.1116 -1819.1116 -1819.2009 0.0001 -3.9056
siesta: E_KS(eV) = -1819.1116
siesta: Atomic forces (eV/Ang):
1 0.000101 0.000109 0.000149
2 -0.000052 -0.000060 -0.000095
----------------------------------------
Tot 0.000049 0.000049 0.000054
----------------------------------------
Max 0.000149
Res 0.000100 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000149 constrained
Stress-tensor-Voigt (kbar): 51.86 51.86 51.86 0.00
0.00 0.00
Target enthalpy (eV/cell) -1819.2009
siesta: Stress tensor (static) (eV/Ang**3):
0.032371 0.000000 0.000000
0.000000 0.032371 0.000000
0.000000 0.000000 0.032371
siesta: Pressure (static): -51.86403919 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.032371 0.000000 0.000000
0.000000 0.032371 0.000000
0.000000 0.000000 0.032371
siesta: Pressure (total): -51.86403919 kBar
mulliken: Atomic and Orbital Populations:
Species: Tm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 4 4 4 4 4
4 4 4 4
1 13.990 0.530 0.031 1.967 1.684 1.949 1.994 1.949 1.922
1.967 -0.117 0.191 -0.074 -0.182 -0.074 -0.010 -0.117
0.127 0.127 0.127 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
Species: Se
Atom Qatom Qorb
4s 4s 4py 4pz 4px 4py 4pz 4px
2 7.010 2.006 -0.067 1.753 1.753 1.753 -0.063 -0.063 -0.063
mulliken: Qtot = 21.000
* Maximum dynamic memory allocated = 66 MB
siesta: ==============================
Begin CG move = 4
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 27.612 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: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 7776 5400
outcell: Unit cell vectors (Ang):
3.254122 3.254121 0.000000
3.254123 0.000000 3.254122
0.000000 3.254122 3.254122
outcell: Cell vector modules (Ang) : 4.602023 4.602024 4.602024
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 68.9178
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 253.688 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1819.3866 -1819.8680 -1819.9573 1.3323 -4.2274
siesta: 2 -1819.3598 -1819.3180 -1819.3846 2.3427 -3.3090
siesta: 3 -1819.3359 -1819.3983 -1819.4879 1.2005 -3.6142
siesta: 4 -1819.3385 -1819.3237 -1819.4063 0.1173 -3.7155
siesta: 5 -1819.3366 -1819.3312 -1819.4101 0.0565 -3.7107
siesta: 6 -1819.3370 -1819.3342 -1819.4146 0.0263 -3.7131
siesta: 7 -1819.3364 -1819.3347 -1819.4148 0.0170 -3.7142
siesta: 8 -1819.3364 -1819.3355 -1819.4157 0.0129 -3.7157
siesta: 9 -1819.3364 -1819.3358 -1819.4160 0.0068 -3.7165
siesta: 10 -1819.3365 -1819.3365 -1819.4167 0.0010 -3.7186
siesta: 11 -1819.3365 -1819.3366 -1819.4167 0.0005 -3.7189
siesta: 12 -1819.3365 -1819.3366 -1819.4167 0.0001 -3.7189
siesta: 13 -1819.3365 -1819.3365 -1819.4167 0.0001 -3.7189
siesta: E_KS(eV) = -1819.3365
siesta: Atomic forces (eV/Ang):
1 0.000102 0.000116 0.000154
2 -0.000074 -0.000088 -0.000146
----------------------------------------
Tot 0.000027 0.000028 0.000008
----------------------------------------
Max 0.000154
Res 0.000117 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000154 constrained
Stress-tensor-Voigt (kbar): 6.36 6.36 6.36 0.00
0.00 0.00
Target enthalpy (eV/cell) -1819.4166
siesta: Stress tensor (static) (eV/Ang**3):
0.003971 0.000000 0.000000
0.000000 0.003971 0.000000
0.000000 0.000000 0.003971
siesta: Pressure (static): -6.36181256 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.003971 0.000000 0.000000
0.000000 0.003971 0.000000
0.000000 0.000000 0.003971
siesta: Pressure (total): -6.36181256 kBar
mulliken: Atomic and Orbital Populations:
Species: Tm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 4 4 4 4 4
4 4 4 4
1 13.915 0.472 0.047 2.295 1.870 2.281 2.318 2.281 2.258
2.295 -0.450 0.012 -0.407 -0.514 -0.407 -0.342 -0.450
0.119 0.119 0.119 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
Species: Se
Atom Qatom Qorb
4s 4s 4py 4pz 4px 4py 4pz 4px
2 7.085 2.001 -0.071 1.784 1.784 1.784 -0.066 -0.066 -0.066
mulliken: Qtot = 21.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.9456
* Maximum dynamic memory allocated = 66 MB
siesta: ==============================
Begin CG move = 5
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 29.537 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: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 7776 5400
outcell: Unit cell vectors (Ang):
3.480974 3.481787 -0.000229
3.480914 -0.000168 3.481159
0.000071 3.481488 3.480920
outcell: Cell vector modules (Ang) : 4.923416 4.922929 4.923166
outcell: Cell angles (23,13,12) (deg): 60.0025 59.9949 60.0088
outcell: Cell volume (Ang**3) : 84.3801
InitMesh: MESH = 40 x 40 x 40 = 64000
InitMesh: Mesh cutoff (required, used) = 250.000 273.628 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1818.9324 -1818.2475 -1818.3276 1.9732 -3.2677
siesta: 2 -1819.0113 -1818.8097 -1818.9094 1.8073 -4.3103
siesta: 3 -1818.8927 -1818.8068 -1818.8769 1.2605 -4.0598
siesta: 4 -1819.0185 -1818.8505 -1818.9349 0.2373 -3.8659
siesta: 5 -1818.9410 -1818.8536 -1818.9210 0.0808 -3.9460
siesta: 6 -1818.8860 -1818.8620 -1818.9419 0.0516 -3.9883
siesta: 7 -1818.8791 -1818.8641 -1818.9516 0.0446 -3.9838
siesta: 8 -1818.8735 -1818.8652 -1818.9552 0.0210 -3.9823
siesta: 9 -1818.8738 -1818.8667 -1818.9585 0.0218 -3.9754
siesta: 10 -1818.8722 -1818.8683 -1818.9602 0.0148 -3.9736
siesta: 11 -1818.8718 -1818.8692 -1818.9618 0.0114 -3.9718
siesta: 12 -1818.8717 -1818.8702 -1818.9631 0.0081 -3.9699
siesta: 13 -1818.8714 -1818.8713 -1818.9641 0.0057 -3.9674
siesta: 14 -1818.8714 -1818.8713 -1818.9644 0.0037 -3.9673
siesta: 15 -1818.8714 -1818.8713 -1818.9643 0.0010 -3.9674
siesta: 16 -1818.8714 -1818.8714 -1818.9644 0.0013 -3.9674
siesta: 17 -1818.8714 -1818.8713 -1818.9644 0.0004 -3.9674
siesta: 18 -1818.8714 -1818.8713 -1818.9644 0.0005 -3.9674
siesta: 19 -1818.8714 -1818.8714 -1818.9644 0.0003 -3.9674
siesta: 20 -1818.8714 -1818.8714 -1818.9644 0.0002 -3.9675
siesta: 21 -1818.8714 -1818.8714 -1818.9644 0.0003 -3.9675
siesta: 22 -1818.8714 -1818.8714 -1818.9644 0.0001 -3.9675
siesta: E_KS(eV) = -1818.8714
siesta: Atomic forces (eV/Ang):
1 -0.188685 -0.194958 -0.231239
2 0.189233 0.198055 0.236147
----------------------------------------
Tot 0.000548 0.003096 0.004908
----------------------------------------
Max 0.236147
Res 0.207317 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.236147 constrained
Stress-tensor-Voigt (kbar): 54.26 53.57 51.41 0.81
0.98 0.96
Target enthalpy (eV/cell) -1818.9644
siesta: Stress tensor (static) (eV/Ang**3):
0.033869 0.000507 0.000602
0.000507 0.033435 0.000614
0.000602 0.000614 0.032087
siesta: Pressure (static): -53.08065870 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.033869 0.000507 0.000602
0.000507 0.033435 0.000614
0.000602 0.000614 0.032087
siesta: Pressure (total): -53.08065870 kBar
mulliken: Atomic and Orbital Populations:
Species: Tm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 4 4 4 4 4
4 4 4 4
1 13.999 0.544 0.032 1.844 1.671 1.835 1.863 1.835 1.817
1.844 0.008 0.207 0.036 -0.040 0.036 0.085 0.007
0.125 0.124 0.125 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
Species: Se
Atom Qatom Qorb
4s 4s 4py 4pz 4px 4py 4pz 4px
2 7.001 2.014 -0.068 1.746 1.745 1.746 -0.061 -0.061 -0.061
mulliken: Qtot = 21.000
* Maximum dynamic memory allocated = 66 MB
siesta: ==============================
Begin CG move = 6
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 27.440 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: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 7776 5400
outcell: Unit cell vectors (Ang):
3.233920 3.233847 0.000021
3.233926 0.000015 3.233904
-0.000007 3.233874 3.233925
outcell: Cell vector modules (Ang) : 4.573402 4.573447 4.573425
outcell: Cell angles (23,13,12) (deg): 59.9998 60.0005 59.9991
outcell: Cell volume (Ang**3) : 67.6406
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 256.869 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1819.4510 -1820.1416 -1820.2346 1.8788 -4.4200
siesta: 2 -1819.4815 -1819.2509 -1819.3062 3.8289 -2.9104
siesta: 3 -1819.3782 -1819.4852 -1819.5656 1.7390 -3.5260
siesta: 4 -1819.5563 -1819.2656 -1819.3429 0.3303 -3.5181
siesta: 5 -1819.3610 -1819.2829 -1819.3471 0.1438 -3.7214
siesta: 6 -1819.3561 -1819.3053 -1819.3750 0.0922 -3.6773
siesta: 7 -1819.3569 -1819.3188 -1819.3933 0.1740 -3.6939
siesta: 8 -1819.3419 -1819.3233 -1819.3968 0.0654 -3.7047
siesta: 9 -1819.3403 -1819.3253 -1819.4020 0.0573 -3.7039
siesta: 10 -1819.3401 -1819.3300 -1819.4072 0.0361 -3.6990
siesta: 11 -1819.3385 -1819.3337 -1819.4114 0.0259 -3.6965
siesta: 12 -1819.3381 -1819.3353 -1819.4137 0.0093 -3.6954
siesta: 13 -1819.3379 -1819.3364 -1819.4151 0.0027 -3.6950
siesta: 14 -1819.3379 -1819.3373 -1819.4159 0.0038 -3.6944
siesta: 15 -1819.3379 -1819.3377 -1819.4163 0.0028 -3.6943
siesta: 16 -1819.3380 -1819.3378 -1819.4164 0.0019 -3.6946
siesta: 17 -1819.3380 -1819.3379 -1819.4165 0.0006 -3.6945
siesta: 18 -1819.3380 -1819.3379 -1819.4165 0.0004 -3.6945
siesta: 19 -1819.3380 -1819.3380 -1819.4165 0.0003 -3.6945
siesta: 20 -1819.3380 -1819.3380 -1819.4166 0.0002 -3.6946
siesta: 21 -1819.3380 -1819.3380 -1819.4166 0.0001 -3.6946
siesta: E_KS(eV) = -1819.3380
siesta: Atomic forces (eV/Ang):
1 0.060961 0.062694 0.069050
2 -0.058148 -0.060219 -0.066521
----------------------------------------
Tot 0.002813 0.002475 0.002529
----------------------------------------
Max 0.069050
Res 0.063044 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.069050 constrained
Stress-tensor-Voigt (kbar): -2.66 -2.69 -2.70 0.06
0.06 0.06
Target enthalpy (eV/cell) -1819.4166
siesta: Stress tensor (static) (eV/Ang**3):
-0.001662 0.000035 0.000034
0.000035 -0.001678 0.000037
0.000034 0.000037 -0.001683
siesta: Pressure (static): 2.68278455 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001662 0.000035 0.000034
0.000035 -0.001678 0.000037
0.000034 0.000037 -0.001683
siesta: Pressure (total): 2.68278455 kBar
mulliken: Atomic and Orbital Populations:
Species: Tm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 4 4 4 4 4
4 4 4 4
1 13.905 0.464 0.050 2.334 1.904 2.320 2.357 2.320 2.298
2.334 -0.489 -0.020 -0.446 -0.554 -0.446 -0.381 -0.489
0.117 0.117 0.117 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
Species: Se
Atom Qatom Qorb
4s 4s 4py 4pz 4px 4py 4pz 4px
2 7.095 2.003 -0.073 1.787 1.787 1.787 -0.066 -0.066 -0.066
mulliken: Qtot = 21.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0842
* Maximum dynamic memory allocated = 66 MB
siesta: ==============================
Begin CG move = 7
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 27.477 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: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 7776 5400
outcell: Unit cell vectors (Ang):
3.238224 3.238186 -0.000115
3.238230 -0.000121 3.238250
-0.000137 3.238208 3.238266
outcell: Cell vector modules (Ang) : 4.579513 4.579562 4.579559
outcell: Cell angles (23,13,12) (deg): 60.0022 60.0031 60.0023
outcell: Cell volume (Ang**3) : 67.9167
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 256.166 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1819.3190 -1819.3049 -1819.3835 0.2450 -3.6760
siesta: 2 -1819.3204 -1819.3174 -1819.3970 0.0760 -3.7149
siesta: 3 -1819.3214 -1819.3165 -1819.3947 0.0383 -3.7024
siesta: 4 -1819.3569 -1819.3126 -1819.3907 0.1091 -3.6715
siesta: 5 -1819.3285 -1819.3145 -1819.3892 0.0486 -3.7014
siesta: 6 -1819.3198 -1819.3162 -1819.3930 0.0179 -3.7043
siesta: 7 -1819.3191 -1819.3168 -1819.3951 0.0144 -3.7029
siesta: 8 -1819.3189 -1819.3171 -1819.3957 0.0119 -3.7023
siesta: 9 -1819.3188 -1819.3174 -1819.3961 0.0100 -3.7020
siesta: 10 -1819.3185 -1819.3182 -1819.3970 0.0031 -3.7003
siesta: 11 -1819.3185 -1819.3183 -1819.3973 0.0021 -3.7002
siesta: 12 -1819.3185 -1819.3185 -1819.3976 0.0006 -3.6999
siesta: 13 -1819.3185 -1819.3185 -1819.3975 0.0003 -3.7001
siesta: 14 -1819.3185 -1819.3185 -1819.3975 0.0001 -3.7000
siesta: 15 -1819.3185 -1819.3185 -1819.3975 0.0001 -3.7000
siesta: E_KS(eV) = -1819.3185
siesta: Atomic forces (eV/Ang):
1 -0.218062 -0.218455 -0.219407
2 0.216710 0.217105 0.218013
----------------------------------------
Tot -0.001352 -0.001351 -0.001394
----------------------------------------
Max 0.219407
Res 0.217960 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.219407 constrained
Stress-tensor-Voigt (kbar): -2.71 -2.73 -2.73 0.61
0.62 0.62
Target enthalpy (eV/cell) -1819.3975
siesta: Stress tensor (static) (eV/Ang**3):
-0.001693 0.000380 0.000384
0.000380 -0.001705 0.000384
0.000384 0.000384 -0.001704
siesta: Pressure (static): 2.72496508 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001693 0.000380 0.000384
0.000380 -0.001705 0.000384
0.000384 0.000384 -0.001704
siesta: Pressure (total): 2.72496508 kBar
mulliken: Atomic and Orbital Populations:
Species: Tm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 4 4 4 4 4
4 4 4 4
1 13.905 0.464 0.050 2.319 1.903 2.307 2.338 2.307 2.288
2.319 -0.474 -0.019 -0.434 -0.535 -0.434 -0.373 -0.474
0.117 0.117 0.117 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
Species: Se
Atom Qatom Qorb
4s 4s 4py 4pz 4px 4py 4pz 4px
2 7.095 2.004 -0.073 1.787 1.787 1.787 -0.066 -0.066 -0.066
mulliken: Qtot = 21.000
* Maximum dynamic memory allocated = 66 MB
siesta: ==============================
Begin CG move = 8
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 27.449 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: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 7776 5400
outcell: Unit cell vectors (Ang):
3.234918 3.234852 -0.000011
3.234924 -0.000017 3.234911
-0.000037 3.234879 3.234931
outcell: Cell vector modules (Ang) : 4.574818 4.574864 4.574846
outcell: Cell angles (23,13,12) (deg): 60.0003 60.0011 59.9999
outcell: Cell volume (Ang**3) : 67.7045
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 256.706 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1819.3405 -1819.3574 -1819.4365 0.1824 -3.7024
siesta: 2 -1819.3405 -1819.3396 -1819.4180 0.0491 -3.6874
siesta: 3 -1819.3424 -1819.3409 -1819.4197 0.0319 -3.6926
siesta: 4 -1819.3724 -1819.3367 -1819.4148 0.0972 -3.6733
siesta: 5 -1819.3417 -1819.3367 -1819.4085 0.0301 -3.7056
siesta: 6 -1819.3404 -1819.3374 -1819.4148 0.0151 -3.7015
siesta: 7 -1819.3400 -1819.3381 -1819.4162 0.0102 -3.6987
siesta: 8 -1819.3399 -1819.3384 -1819.4168 0.0084 -3.6981
siesta: 9 -1819.3399 -1819.3385 -1819.4170 0.0078 -3.6979
siesta: 10 -1819.3398 -1819.3390 -1819.4174 0.0050 -3.6971
siesta: 11 -1819.3398 -1819.3394 -1819.4179 0.0023 -3.6963
siesta: 12 -1819.3397 -1819.3397 -1819.4183 0.0001 -3.6957
siesta: 13 -1819.3397 -1819.3397 -1819.4184 0.0001 -3.6957
siesta: E_KS(eV) = -1819.3397
siesta: Atomic forces (eV/Ang):
1 -0.006655 -0.005485 -0.001123
2 0.006384 0.005071 0.000432
----------------------------------------
Tot -0.000270 -0.000413 -0.000690
----------------------------------------
Max 0.006655
Res 0.004870 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.006655 constrained
Stress-tensor-Voigt (kbar): -1.95 -1.96 -1.94 -0.03
0.01 0.02
Target enthalpy (eV/cell) -1819.4184
siesta: Stress tensor (static) (eV/Ang**3):
-0.001220 -0.000017 0.000010
-0.000017 -0.001221 0.000005
0.000010 0.000005 -0.001211
siesta: Pressure (static): 1.95052743 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.001220 -0.000017 0.000010
-0.000017 -0.001221 0.000005
0.000010 0.000005 -0.001211
siesta: Pressure (total): 1.95052743 kBar
mulliken: Atomic and Orbital Populations:
Species: Tm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 4 4 4 4 4
4 4 4 4
1 13.906 0.464 0.050 2.333 1.901 2.318 2.356 2.318 2.295
2.333 -0.488 -0.018 -0.444 -0.553 -0.444 -0.378 -0.488
0.117 0.117 0.117 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
Species: Se
Atom Qatom Qorb
4s 4s 4py 4pz 4px 4py 4pz 4px
2 7.094 2.003 -0.073 1.787 1.787 1.787 -0.066 -0.066 -0.066
mulliken: Qtot = 21.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0195
* Maximum dynamic memory allocated = 66 MB
siesta: ==============================
Begin CG move = 9
==============================
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 27.489 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: 6 x 6 x 6 = 216
superc: Number of atoms, orbitals, and projectors: 432 7776 5400
outcell: Unit cell vectors (Ang):
3.239704 3.239650 -0.000078
3.239617 0.000009 3.239580
-0.000030 3.239601 3.239619
outcell: Cell vector modules (Ang) : 4.581595 4.581484 4.581501
outcell: Cell angles (23,13,12) (deg): 60.0003 60.0015 60.0002
outcell: Cell volume (Ang**3) : 68.0021
InitMesh: MESH = 36 x 36 x 36 = 46656
InitMesh: Mesh cutoff (required, used) = 250.000 255.949 Ry
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -1819.3393 -1819.3232 -1819.4019 0.0358 -3.6900
siesta: 2 -1819.3396 -1819.3393 -1819.4185 0.0538 -3.7062
siesta: 3 -1819.3395 -1819.3371 -1819.4160 0.0340 -3.7021
siesta: 4 -1819.3396 -1819.3394 -1819.4185 0.0075 -3.7013
siesta: 5 -1819.3395 -1819.3395 -1819.4185 0.0008 -3.7013
siesta: 6 -1819.3395 -1819.3395 -1819.4185 0.0004 -3.7014
siesta: 7 -1819.3395 -1819.3395 -1819.4185 0.0001 -3.7014
siesta: E_KS(eV) = -1819.3395
siesta: Atomic forces (eV/Ang):
1 -0.001113 -0.002557 -0.007549
2 0.001265 0.002644 0.007659
----------------------------------------
Tot 0.000152 0.000088 0.000110
----------------------------------------
Max 0.007659
Res 0.004691 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.007659 constrained
Stress-tensor-Voigt (kbar): 0.54 0.52 0.52 0.05
0.02 0.01
Target enthalpy (eV/cell) -1819.4185
siesta: Stress tensor (static) (eV/Ang**3):
0.000338 0.000030 0.000006
0.000030 0.000322 0.000015
0.000006 0.000015 0.000324
siesta: Pressure (static): -0.52570114 kBar
siesta: Stress tensor (total) (eV/Ang**3):
0.000338 0.000030 0.000006
0.000030 0.000322 0.000015
0.000006 0.000015 0.000324
siesta: Pressure (total): -0.52570114 kBar
mulliken: Atomic and Orbital Populations:
Species: Tm
Atom Qatom Qorb
6s 6s 4f 4f 4f 4f 4f 4f
4f 4f 4f 4f 4f 4f 4f 4f
6Ppy 6Ppz 6Ppx 4 4 4 4 4
4 4 4 4
1 13.908 0.466 0.049 2.324 1.894 2.309 2.346 2.309 2.287
2.324 -0.479 -0.010 -0.435 -0.544 -0.435 -0.370 -0.479
0.118 0.118 0.118 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000
Species: Se
Atom Qatom Qorb
4s 4s 4py 4pz 4px 4py 4pz 4px
2 7.092 2.002 -0.072 1.786 1.786 1.786 -0.066 -0.066 -0.066
mulliken: Qtot = 21.000
* Maximum dynamic memory allocated = 66 MB
outcoor: Relaxed atomic coordinates (fractional):
-0.00024365 0.00004034 0.00009325 1 Tm 1
0.49995125 0.49976505 0.49969154 2 Se 2
outcell: Unit cell vectors (Ang):
3.239704 3.239650 -0.000078
3.239617 0.000009 3.239580
-0.000030 3.239601 3.239619
outcell: Cell vector modules (Ang) : 4.581595 4.581484 4.581501
outcell: Cell angles (23,13,12) (deg): 60.0003 60.0015 60.0002
outcell: Cell volume (Ang**3) : 68.0021
coxmol: Writing XMOL coordinates into file tmse.xyz
siesta: Program's energy decomposition (eV):
siesta: Eions = 1578.050130
siesta: Ena = 199.938924
siesta: Ekin = 1516.099647
siesta: Enl = -1676.924302
siesta: DEna = -10.619510
siesta: DUscf = 0.883418
siesta: DUext = 0.000000
siesta: Exc = -270.667547
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -1819.339504
siesta: Etot = -1819.339500
siesta: FreeEng = -1819.418533
siesta: Final energy (eV):
siesta: Kinetic = 1516.099647
siesta: Hartree = 476.747267
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -270.667547
siesta: Ion-electron = -2233.353579
siesta: Ion-ion = -1308.165288
siesta: Ekinion = 0.000000
siesta: Total = -1819.339500
siesta: Stress tensor (static) (eV/Ang**3):
siesta: 0.000338 0.000030 0.000006
siesta: 0.000030 0.000322 0.000015
siesta: 0.000006 0.000015 0.000324
siesta: Constrained stress tensor (static) (eV/Ang**3):
siesta: 0.000338 0.000030 0.000006
siesta: 0.000030 0.000322 0.000015
siesta: 0.000006 0.000015 0.000324
siesta: Cell volume = 68.002095 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00000357 -0.00000554 Ry/Bohr**3
siesta: -0.00032811 -0.00050895 eV/Ang**3
siesta: -0.52570114 -0.81543096 kBar
* Maximum dynamic memory allocated : Node 0 = 66 MB
* Maximum memory occured during vmat
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 4649.940 4649.940 100.00
timer: Setup 1 0.970 0.970 0.02
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 10 464.850 4648.500 99.97
timer: hsparse 11 1.050 11.550 0.25
timer: overfsm 20 1.228 24.570 0.53
timer: IterSCF 156 29.540 4608.190 99.10
timer: kinefsm 20 1.188 23.770 0.51
timer: nlefsm 20 5.913 118.250 2.54
timer: DHSCF 156 4.800 748.789 16.10
timer: DHSCF1 10 0.575 5.750 0.12
timer: DHSCF2 10 14.390 143.899 3.09
timer: REORD 956 0.000 0.260 0.01
timer: POISON 166 0.014 2.349 0.05
timer: DHSCF3 156 3.519 548.929 11.81
timer: rhoofd 156 2.113 329.571 7.09
timer: cellXC 156 0.036 5.599 0.12
timer: vmat 156 1.350 210.530 4.53
timer: diagon 146 25.345 3700.332 79.58
timer: cdiag 294336 0.002 528.327 11.36
timer: cdiag1 294336 0.000 24.071 0.52
timer: cdiag2 294336 0.000 77.431 1.67
timer: cdiag3 294336 0.001 397.926 8.56
timer: cdiag4 294336 0.000 10.508 0.23
timer: DHSCF4 10 5.003 50.030 1.08
timer: dfscf 10 4.715 47.150 1.01
timer: optical 1 0.000 0.000 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 4754.834 4754.834 100.00
elaps: Setup 1 1.317 1.317 0.03
elaps: bands 1 0.000 0.000 0.00
elaps: writewave 1 0.001 0.001 0.00
elaps: KSV_init 1 0.000 0.000 0.00
elaps: IterMD 10 475.270 4752.703 99.95
elaps: hsparse 11 1.095 12.047 0.25
elaps: overfsm 20 1.237 24.735 0.52
elaps: IterSCF 156 30.184 4708.700 99.03
elaps: kinefsm 20 1.224 24.481 0.51
elaps: nlefsm 20 6.075 121.493 2.56
elaps: DHSCF 156 4.966 774.729 16.29
elaps: DHSCF1 10 0.624 6.237 0.13
elaps: DHSCF2 10 14.929 149.287 3.14
elaps: REORD 956 0.000 0.312 0.01
elaps: POISON 166 0.015 2.418 0.05
elaps: DHSCF3 156 3.632 566.556 11.92
elaps: rhoofd 156 2.197 342.784 7.21
elaps: cellXC 156 0.037 5.771 0.12
elaps: vmat 156 1.377 214.750 4.52
elaps: diagon 146 25.824 3770.292 79.29
elaps: cdiag 294336 0.002 536.075 11.27
elaps: cdiag1 294336 0.000 24.864 0.52
elaps: cdiag2 294336 0.000 77.956 1.64
elaps: cdiag3 294336 0.001 404.587 8.51
elaps: cdiag4 294336 0.000 10.559 0.22
elaps: DHSCF4 10 5.249 52.492 1.10
elaps: dfscf 10 4.946 49.465 1.04
elaps: optical 1 0.000 0.000 0.00
>> End of run: 23-NOV-2006 12:52:32
