Commit c39af793 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

add several test cases. Examples provided by Andrea Droghetti

parent 0a1cd99c
-50.1081267743
0.000012357 0.000000001 0.000006360
0.000000001 0.000245681 -0.000000007
0.000006364 -0.000000007 0.000139049
12
1 13 0.000967233 0.000001936 0.009368500 Al
1 13 0.000967764 0.000006021 0.009367009 Al
1 13 -0.000858092 -0.000009364 0.000199972 Al
1 13 -0.000860301 0.000002065 0.000201592 Al
1 13 -0.000361994 -0.000010445 -0.004205095 Al
1 13 -0.000360988 0.000002068 -0.004204484 Al
1 13 0.000391772 0.000002064 0.004295990 Al
1 13 0.000388174 -0.000011670 0.004294442 Al
1 13 0.000857121 0.000012430 -0.000291726 Al
1 13 0.000845304 0.000002055 -0.000282972 Al
1 13 -0.001031012 -0.000007038 -0.009651618 Al
1 13 -0.001030809 0.000001928 -0.009652011 Al
SystemName Al_slab # optional change
SystemLabel Al_slab
#********************************************************
# Specification of atomic species and positions
#********************************************************
# Chemical species
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 13 Al
%endblock ChemicalSpeciesLabel
# UNIT CELL
LatticeConstant 1.0 Ang
%block LatticeVectors
4.457602528 0.0 0.0
0.0 3.152000000 0.0
0.0 0.0 30
%endblock LatticeVectors
# ATOMIC POSITIONS
NumberOfAtoms 12
AtomicCoordinatesFormat Ang
AtomicCoordinatesFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
2.228801000 3.152000000 0.0 1
4.457606000 1.576024000 0.0 1
1.485868000 1.576024000 2.414 1
3.714668000 3.152000000 2.414 1
2.971741000 1.576024000 4.828 1
5.200541000 3.152000000 4.828 1
2.228801000 3.152000000 7.242 1
4.457606000 1.576024000 7.242 1
1.485868000 1.576024000 9.656 1
3.714668000 3.152000000 9.656 1
2.971741000 1.576024000 12.07 1
5.200541000 3.152000000 12.07 1
%endblock AtomicCoordinatesAndAtomicSpecies
#********************************************************
# DFT options
#********************************************************
# Basis set variables
%block PAO.Basis # Define Basis set
Al 3 # Species label, number of l-shells
n=3 0 2 # n, l, Nzeta
5.859 4.513
1.000 1.000
n=3 1 2 # n, l, Nzeta
6.809 5.09
1.000 1.000
n=3 2 1 # n, l, Nzeta
5.176
1.000
%endblock PAO.Basis
%block kgrid_Monkhorst_Pack
8 0 0 0.0
0 8 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
# General variables
ElectronicTemperature 300 K
MeshCutoff 400. Ry
xc.functional LDA # Exchange-correlation functional
xc.authors CA
# SCF variables
MaxSCFIterations 10000 # Maximum number of SCF iter
DM.MixingWeight 0.01 # optional change
DM.Tolerance 1.0E-4
DM.UseSaveDM T # to use continuation files
DM.NumberPulay 5
SolutionMethod diagon
SystemName Al_slab # optional change
SystemLabel Al_slab
#********************************************************
# Specification of atomic species and positions
#********************************************************
# Chemical species
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 13 Al
%endblock ChemicalSpeciesLabel
# UNIT CELL
LatticeConstant 1.0 Ang
%block LatticeVectors
4.457602528 0.0 0.0
0.0 3.152000000 0.0
0.0 0.0 30
%endblock LatticeVectors
# ATOMIC POSITIONS
NumberOfAtoms 12
AtomicCoordinatesFormat Ang
AtomicCoordinatesFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
2.228801000 3.152000000 0.0 1
4.457606000 1.576024000 0.0 1
1.485868000 1.576024000 2.414 1
3.714668000 3.152000000 2.414 1
2.971741000 1.576024000 4.828 1
5.200541000 3.152000000 4.828 1
2.228801000 3.152000000 7.242 1
4.457606000 1.576024000 7.242 1
1.485868000 1.576024000 9.656 1
3.714668000 3.152000000 9.656 1
2.971741000 1.576024000 12.07 1
5.200541000 3.152000000 12.07 1
%endblock AtomicCoordinatesAndAtomicSpecies
#********************************************************
# DFT options
#********************************************************
# Basis set variables
%block PAO.Basis # Define Basis set
Al 3 # Species label, number of l-shells
n=3 0 2 # n, l, Nzeta
5.859 4.513
1.000 1.000
n=3 1 2 # n, l, Nzeta
6.809 5.09
1.000 1.000
n=3 2 1 # n, l, Nzeta
5.176
1.000
%endblock PAO.Basis
%block kgrid_Monkhorst_Pack
8 0 0 0.0
0 8 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
# General variables
ElectronicTemperature 300 K
MeshCutoff 400. Ry
xc.functional LDA # Exchange-correlation functional
xc.authors CA
# SCF variables
MaxSCFIterations 10000 # Maximum number of SCF iter
DM.MixingWeight 0.001 # optional change
DM.Tolerance 1.0E-4
DM.UseSaveDM T # to use continuation files
DM.NumberPulay 5
SolutionMethod diagon
SystemName Al_slab # optional change
SystemLabel Al_slab
#********************************************************
# Specification of atomic species and positions
#********************************************************
# Chemical species
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 13 Al
%endblock ChemicalSpeciesLabel
# UNIT CELL
LatticeConstant 1.0 Ang
%block LatticeVectors
4.457602528 0.0 0.0
0.0 3.152000000 0.0
0.0 0.0 30
%endblock LatticeVectors
# ATOMIC POSITIONS
NumberOfAtoms 12
AtomicCoordinatesFormat Ang
AtomicCoordinatesFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
2.228801000 3.152000000 0.0 1
4.457606000 1.576024000 0.0 1
1.485868000 1.576024000 2.414 1
3.714668000 3.152000000 2.414 1
2.971741000 1.576024000 4.828 1
5.200541000 3.152000000 4.828 1
2.228801000 3.152000000 7.242 1
4.457606000 1.576024000 7.242 1
1.485868000 1.576024000 9.656 1
3.714668000 3.152000000 9.656 1
2.971741000 1.576024000 12.07 1
5.200541000 3.152000000 12.07 1
%endblock AtomicCoordinatesAndAtomicSpecies
#********************************************************
# DFT options
#********************************************************
# Basis set variables
%block PAO.Basis # Define Basis set
Al 3 # Species label, number of l-shells
n=3 0 2 # n, l, Nzeta
5.859 4.513
1.000 1.000
n=3 1 2 # n, l, Nzeta
6.809 5.09
1.000 1.000
n=3 2 1 # n, l, Nzeta
5.176
1.000
%endblock PAO.Basis
%block kgrid_Monkhorst_Pack
8 0 0 0.0
0 8 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
# General variables
ElectronicTemperature 300 K
MeshCutoff 400. Ry
xc.functional LDA # Exchange-correlation functional
xc.authors CA
# SCF variables
MaxSCFIterations 10000 # Maximum number of SCF iter
DM.MixingWeight 0.001 # optional change
DM.Tolerance 1.0E-4
DM.UseSaveDM T # to use continuation files
DM.NumberPulay 5
SolutionMethod diagon
40
1 -0.279712 0.000000 0.000000 0.015625
2 -0.186475 0.000000 0.000000 0.015625
3 -0.093237 0.000000 0.000000 0.015625
4 0.000000 0.000000 0.000000 0.015625
5 0.093237 0.000000 0.000000 0.015625
6 0.186475 0.000000 0.000000 0.015625
7 0.279712 0.000000 0.000000 0.015625
8 0.372949 0.000000 0.000000 0.015625
9 -0.279712 0.131857 0.000000 0.031250
10 -0.186475 0.131857 0.000000 0.031250
11 -0.093237 0.131857 0.000000 0.031250
12 0.000000 0.131857 0.000000 0.031250
13 0.093237 0.131857 0.000000 0.031250
14 0.186475 0.131857 0.000000 0.031250
15 0.279712 0.131857 0.000000 0.031250
16 0.372949 0.131857 0.000000 0.031250
17 -0.279712 0.263715 0.000000 0.031250
18 -0.186475 0.263715 0.000000 0.031250
19 -0.093237 0.263715 0.000000 0.031250
20 0.000000 0.263715 0.000000 0.031250
21 0.093237 0.263715 0.000000 0.031250
22 0.186475 0.263715 0.000000 0.031250
23 0.279712 0.263715 0.000000 0.031250
24 0.372949 0.263715 0.000000 0.031250
25 -0.279712 0.395572 0.000000 0.031250
26 -0.186475 0.395572 0.000000 0.031250
27 -0.093237 0.395572 0.000000 0.031250
28 0.000000 0.395572 0.000000 0.031250
29 0.093237 0.395572 0.000000 0.031250
30 0.186475 0.395572 0.000000 0.031250
31 0.279712 0.395572 0.000000 0.031250
32 0.372949 0.395572 0.000000 0.031250
33 -0.279712 0.527430 0.000000 0.015625
34 -0.186475 0.527430 0.000000 0.015625
35 -0.093237 0.527430 0.000000 0.015625
36 0.000000 0.527430 0.000000 0.015625
37 0.093237 0.527430 0.000000 0.015625
38 0.186475 0.527430 0.000000 0.015625
39 0.279712 0.527430 0.000000 0.015625
40 0.372949 0.527430 0.000000 0.015625
1 1 0.03125000 15
2 1 0.03125000 17
3 1 0.03125000 18
4 1 0.01562500 19
5 1 0.01562500 16
6 1 0.03125000 15
7 1 0.03125000 16
8 1 0.03125000 19
9 1 0.03125000 21
10 1 0.03125000 19
11 1 0.03125000 16
12 1 0.03125000 15
13 1 0.03125000 16
14 1 0.03125000 21
15 1 0.03125000 18
16 1 0.03125000 20
17 1 0.03125000 20
18 1 0.03125000 20
19 1 0.03125000 18
20 1 0.03125000 21
21 1 0.03125000 20
22 1 0.03125000 22
23 1 0.03125000 23
24 1 0.03125000 21
25 1 0.03125000 21
26 1 0.03125000 21
27 1 0.03125000 23
28 1 0.03125000 22
29 1 0.03125000 24
30 1 0.01562500 24
31 1 0.01562500 24
32 1 0.01562500 22
33 1 0.01562500 22
34 1 0.01562500 22
35 1 0.01562500 24
36 1 0.01562500 24
37 1 0.01562500 24
timer: Number of nodes = 8
timer: Busiest calculating node was node = 1
timer: Times refer to node = 1
timer: Total elapsed wall-clock time (sec) = 58.588
timer: CPU times (sec):
Calc: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998
No communications time available. Compile with -DMPI_TIMING
Tot: Sum, Avge, myNode, Avg/Max = 468.079 58.510 58.610 0.998
Program times printed if > 0.000E+00 of total
Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
/Tot.com /Tot.tot/Nod.max
siesta 1 0.000 0.0000 58.610 1.0000 0.998
Setup 1 0.000 0.0000 0.425 0.0073 0.994
IterGeom 1 0.000 0.0000 58.113 0.9915 0.998
state_init 1 0.000 0.0000 0.291 0.0050 0.968
hsparse 1 0.000 0.0000 0.017 0.0003 0.810
overlap 1 0.000 0.0000 0.183 0.0031 0.986
Setup_H0 1 0.000 0.0000 3.826 0.0653 1.000
naefs 2 0.000 0.0000 0.002 0.0000 0.624
MolMec 2 0.000 0.0000 0.001 0.0000 0.125
kinefsm 2 0.000 0.0000 0.184 0.0031 0.972
nlefsm 2 0.000 0.0000 1.433 0.0244 0.818
DHSCF_Init 1 0.000 0.0000 2.724 0.0465 0.935
DHSCF1 1 0.000 0.0000 0.115 0.0020 0.987
INITMESH 3 0.000 0.0000 0.212 0.0036 0.493
DHSCF2 1 0.000 0.0000 2.608 0.0445 0.932
REMESH 1 0.000 0.0000 0.506 0.0086 0.717
SPLOAD 2 0.000 0.0000 0.212 0.0036 0.493
REORD 5 0.000 0.0000 0.001 0.0000 0.624
PHION 1 0.000 0.0000 1.071 0.0183 0.682
COMM_BSC 35 0.000 0.0000 0.728 0.0124 0.536
POISON 17 0.000 0.0000 0.804 0.0137 0.985
fft 34 0.000 0.0000 0.757 0.0129 0.987
IterSCF 15 0.000 0.0000 49.745 0.8488 0.998
setup_H 15 0.000 0.0000 19.843 0.3386 1.000
DHSCF 16 0.000 0.0000 22.749 0.3881 0.980
DHSCF3 16 0.000 0.0000 21.141 0.3607 1.000
rhoofd 16 0.000 0.0000 10.373 0.1770 0.950
cellXC 16 0.000 0.0000 0.566 0.0097 0.988
vmat 16 0.000 0.0000 8.671 0.1479 0.997
compute_dm 15 0.000 0.0000 29.581 0.5047 0.997
diagon 15 0.000 0.0000 29.344 0.5007 0.997
c-eigval 555 0.000 0.0000 13.957 0.2381 0.994
c-buildHS 555 0.000 0.0000 0.172 0.0029 0.653
cdiag 1110 0.000 0.0000 28.297 0.4828 0.990
cdiag1 1110 0.000 0.0000 0.865 0.0148 0.790
cdiag2 1110 0.000 0.0000 3.576 0.0610 0.942
cdiag3 1110 0.000 0.0000 22.031 0.3759 0.980
cdiag4 1110 0.000 0.0000 0.643 0.0110 0.895
c-eigvec 555 0.000 0.0000 14.805 0.2526 0.991
c-buildD 555 0.000 0.0000 0.526 0.0090 0.833
MIXER 14 0.000 0.0000 0.033 0.0006 0.909
WriteDM 15 0.000 0.0000 0.308 0.0053 0.988
PostSCF 1 0.000 0.0000 4.230 0.0722 1.000
DHSCF4 1 0.000 0.0000 1.607 0.0274 0.782
dfscf 1 0.000 0.0000 1.325 0.0226 0.750
overfsm 1 0.000 0.0000 0.012 0.0002 0.813
No communications time available. Compile with -DMPI_TIMING
Definitions:
Program: Name of a time-profiled routine (or code section)
Calls: Number of profiled calls to a program
Prg.com: CPU time in communications in one program in one node
Tot.com: CPU time in communications in all progs. in one node
Prg.tot: total CPU time in one program in one node
Tot.tot: total CPU time in all programs in one node
Nod.avg: average calculation time in one program across nodes
Nod.max: maximum calculation time in one program across nodes
Calculation time: CPU time excluding communications
SystemName Al_slab
SystemLabel Al_slab
XML.Write T # default value
XML.AbortOnErrors F # default value
XML.AbortOnWarnings F # default value
timer_report_threshold 0.000000000 # default value
UseTreeTimer F # default value
alloc_report_level 0 # default value
alloc_report_threshold 0.000000000 # default value
xc.functional LDA
xc.authors CA
MM.Cutoff 30.00000000 Bohr # default value
MM.UnitsEnergy eV # default value
MM.UnitsDistance Ang # default value
WriteIonPlotFiles F # default value
Atom.Debug.KB.Generation F # default value
KB.New.Reference.Orbitals F # default value
user-basis F # default value
user-basis-netcdf F # default value
ReparametrizePseudos F # default value
Restricted.Radial.Grid T # default value
Rmax.Radial.Grid 0.000000000 # default value
PAO.BasisSize standard # default value
PAO.BasisType split # default value
PAO.SoftDefault F # default value
PAO.SoftInnerRadius 0.9000000000 # default value
PAO.SoftPotential 40.00000000 # default value
PAO.SplitNorm 0.1500000000 # default value
PAO.SplitNormH -1.000000000 # default value
Number_of_species 1
%block Chemical_species_label
1 13 Al
%endblock Chemical_species_label
%block PAO.Basis
Al 3 # Species label, number of l-shells
n=3 0 2 # n, l, Nzeta
5.859 4.513
1.000 1.000
n=3 1 2 # n, l, Nzeta
6.809 5.09
1.000 1.000
n=3 2 1 # n, l, Nzeta
5.176
1.000
%endblock PAO.Basis
FilterCutoff 0.000000000 Ry # default value
FilterTol 0.000000000 Ry # default value
KB.Rmax 6.000000000 Bohr # default value
PAO.EnergyShift 0.2000000000E-01 Ry # default value
PAO.SplitTailNorm F # default value
PAO.FixSplitTable F # default value
PAO.NewSplitCode F # default value
PAO.Filter F # default value
PAO.Filter F # default value
PAO.Filter F # default value
PAO.Filter F # default value
PAO.Filter F # default value
PAO.OldStylePolorbs T # default value
PAO.SplitTailNorm F # default value
PAO.FixSplitTable F # default value
PAO.NewSplitCode F # default value
Vna.Filter F # default value
PAO.BasisType split # default value
Atom-Setup-Only F # default value
UseStructFile F # default value
MD.UseStructFile F # default value
LatticeConstant 1.889726878 Bohr
# above item originally: LatticeConstant 1.000000000 Ang
%block LatticeVectors
%block LatticeVectors
4.457602528 0.0 0.0
0.0 3.152000000 0.0
0.0 0.0 30
AtomicCoordinatesFormat Ang
NumberOfAtoms 12
ZM.UnitsLength Bohr # default value
ZM.UnitsAngle rad # default value
ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value
ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value
ZM.MaxDisplLength 0.2000000000 Bohr # default value
ZM.MaxDisplAngle 0.3000000000E-02 rad # default value
ZM.CalcAllForces F # default value
%block AtomicCoordinatesAndAtomicSpecies
2.228801000 3.152000000 0.0 1
4.457606000 1.576024000 0.0 1
1.485868000 1.576024000 2.414 1
3.714668000 3.152000000 2.414 1
2.971741000 1.576024000 4.828 1
5.200541000 3.152000000 4.828 1
2.228801000 3.152000000 7.242 1
4.457606000 1.576024000 7.242 1
1.485868000 1.576024000 9.656 1
3.714668000 3.152000000 9.656 1
2.971741000 1.576024000 12.07 1
5.200541000 3.152000000 12.07 1
UseSaveData F # default value
MD.UseSaveXV F # default value
MD.UseSaveZM F # default value
WriteCoorInitial T # default value
MD.TypeOfRun none # default value
MaxBondDistance 6.000000000 Bohr # default value
Output-Structure-Only F # default value
WriteCoorXmol F # default value
SpinPolarized F # default value
NonCollinearSpin F # default value
HSetupOnly F # default value
LongOutput F # default value
WriteDenchar F # default value
WriteMullikenPop 0 # default value
WriteHirshfeldPop F # default value
WriteVoronoiPop F # default value
PartialChargesAtEveryGeometry F # default value
PartialChargesAtEveryScfStep F # default value
MeshCutoff 400.0000000 Ry
# above item originally: MeshCutoff 400.0000000 Ry
NetCharge 0.000000000 # default value
MinSCFIterations 0 # default value
MaxSCFIterations 10000
SCFMustConverge F # default value
MixHamiltonian F # default value
TS.MixH F # default value
MixCharge F # default value
Compat-pre-v4-DM-H F # default value
SCF.MixAfterConvergence F # default value
SCF.Recompute-H-After-Scf F # default value
DM.NumberPulay 5
DM.NumberBroyden 0 # default value
DM.FIRE.Mixing F # default value
DM.MixSCF1 F # default value
DM.PulayOnFile F # default value
DM.Pulay.Avoid.First.After.Kick F # default value
DM.MixingWeight 0.1000000000E-01
DM.OccupancyTolerance 0.1000000000E-11 # default value
DM.NumberKick 0 # default value
DM.KickMixingWeight 0.5000000000 # default value
DM.Tolerance 0.1000000000E-03
DM.RequireEnergyConvergence F # default value
DM.EnergyTolerance 0.7349806700E-06 Ry # default value
DM.RequireHarrisConvergence F # default value
DM.HarrisTolerance 0.7349806700E-06 Ry # default value
MonitorForcesInSCF F # default value
UseSaveData F # default value
DM.UseSaveDM T
NeglNonOverlapInt F # default value
SolutionMethod diagon
Diag.DivideAndConquer T # default value
Diag.Memory 1.000000000 # default value
ElectronicTemperature 0.1900069269E-02 Ry
# above item originally: ElectronicTemperature 300.0000000 K
FixSpin F # default value
ON.MaxNumIter 1000 # default value
ON.etol 0.1000000000E-07 # default value
ON.eta 0.000000000 Ry # default value
ON.eta_alpha 0.000000000 Ry # default value
ON.eta_beta 0.000000000 Ry # default value
On.RcLWF 9.500000000 Bohr # default value
ON.UseSaveLWF F # default value
ON.functional kim # default value
ON.ChemicalPotentialUse F # default value
ON.ChemicalPotential F # default value
ON.ChemicalPotentialRc 9.500000000 Bohr # default value
ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value
ON.ChemicalPotentialOrder 100 # default value
MD.VariableCell F # default value
compat-pre-v4-dynamics F # default value
MD.TypeOfRun cg # default value
MD.UseSaveCG F # default value
Optim.Broyden F # default value
MD.NumCGsteps 0 # default value
MD.MaxCGDispl 0.2000000000 Bohr # default value
MD.MaxForceTol 0.1555740000E-02 Ry/Bohr # default value
MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value
MD.InitialTimeStep 1 # default value
MD.FinalTimeStep 1 # default value
MD.LengthTimeStep 1.000000000 fs # default value
MD.Quench F # default value
MD.FireQuench F # default value
MD.InitialTemperature 0.000000000 K # default value
MD.TargetTemperature 0.000000000 K # default value
MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value
MD.NoseMass 100.0000000 Ry*fs**2 # default value
MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value
MD.AnnealOption TemperatureAndPressure # default value
MD.TauRelax 100.0000000 fs # default value
MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value
MD.FCDispl 0.4000000000E-01 Bohr # default value
MD.FCfirst 1 # default value
MD.FClast 12 # default value
UseSpatialDecomposition F # default value
UseDomainDecomposition F # default value
Harris_functional F # default value
WriteKpoints F # default value
WriteForces F # default value
WriteDM T # default value
WriteDM.NetCDF F # default value
WriteDM.History.NetCDF F # default value
WriteDMHS.NetCDF F # default value
WriteDMHS.History.NetCDF F # default value
SCF.Read.Charge.NetCDF F # default value
SCF.Read.Deformation.Charge.NetCDF F # default value
SaveInitialChargeDensity F # default value
UseNewDiagk F # default value
WriteBands F # default value
WriteKbands F # default value
WriteEigenvalues F # default value
WriteCoorStep F # default value
WriteMDhistory F # default value
WriteMDXmol T # default value
UseSaveData F # default value
SaveHS F # default value
FixAuxiliaryCell F # default value
NaiveAuxiliaryCell F # default value
ReInitialiseDM T # default value
DM.AllowReuse T # default value
DM.AllowExtrapolation T # default value
DM.NormalizationTolerance 0.1000000000E-04 # default value
DM.NormalizeDuringSCF T # default value
MullikenInSCF F # default value
WarningMinimumAtomicDistance 1.000000000 Bohr # default value
BornCharge F # default value
ChangeKgridInMD F # default value
Diag.ParallelOverK F # default value
MD.RelaxCellOnly F # default value
MD.RemoveIntraMolecularPressure F # default value
COOP.Write F # default value
SaveRho F # default value
SaveDeltaRho F # default value
SaveRhoXC F # default value
SaveElectrostaticPotential F # default value
SaveNeutralAtomPotential F # default value
SaveTotalPotential F # default value
SaveIonicCharge F # default value
SaveBaderCharge F # default value
SaveTotalCharge F # default value
Siesta2Wannier90.WriteMmn F # default value
Siesta2Wannier90.WriteUnk F # default value
Siesta2Wannier90.WriteAmn F # default value
Siesta2Wannier90.WriteEig F # default value
Siesta2Wannier90.NumberOfBandsUp 0 # default value
Siesta2Wannier90.NumberOfBandsDown 0 # default value
Siesta2Wannier90.NumberOfBands 0 # default value
RcSpatial 0.000000000 Bohr # default value
ProcessorGridX 1 # default value
ProcessorGridY 1 # default value
ProcessorGridZ 1 # default value
processorY 2 # default value
blocksize 20 # default value
NumberOfEigenStates 156 # default value
TimeReversalSymmetryForKpoints T # default value
%block kgrid_Monkhorst_Pack
8 0 0 0.0
0 8 0 0.0