Commit d00298d6 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

new Fe test for devel version

parent bdf268cb
# Octopus parser started
ExperimentalFeatures = 1
Debug = 0 # default
ReportMemory = 0 # default
CalculationMode = 1 # default
stdout = "stdout.txt"
stderr = "-" # default
WorkDir = "." # default
FlushMessages = 0 # default
ProfilingMode = 0 # default
FFTOptimize = 1 # default
FFTPreparePlan = 0 # default
UnitsOutput = 0 # default
UnitsXYZFiles = 1 # default
DisableOpenCL = 1 # default
Dimensions = 3 # default
Opened block 'Coordinates'
Coordinates[0][0] = "Fe"
Coordinates[0][1] = 0
Coordinates[0][2] = 0
Coordinates[0][3] = 0
Coordinates[1][0] = "Fe"
Coordinates[1][1] = 2.71176
Coordinates[1][2] = 2.71176
Coordinates[1][3] = 2.71176
Closed block 'Coordinates'
PseudopotentialSet = 2
SpinComponents = 2
SpeciesProjectorSphereThreshold = 0.001 # default
Splines = 1 # default
SpeciesTimeDependent = 0 # default
PeriodicDimensions = 3
BoxShape = 4 # default
Opened block 'Lsize'
Lsize[0][0] = 2.71176
Lsize[0][1] = 2.71176
Lsize[0][2] = 2.71176
Closed block 'Lsize'
SymmetriesCompute = 1 # default
KPointsUseSymmetries = 1
KPointsUseTimeReversal = 0
Opened block 'KPointsGrid'
KPointsGrid[0][0] = 4
KPointsGrid[0][1] = 4
KPointsGrid[0][2] = 4
Closed block 'KPointsGrid'
SpinComponents = 2
ExcessCharge = 0 # default
CalcEigenvalues = 1 # default
TotalStates = 0 # default
ExtraStates = 4
StatesBlockSize = 4 # default
ComplexScaling = 0 # default
ComplexScalingRotateSpectrum = 0 # default
ComplexScalingPenalizationFactor = 2 # default
ComplexScalingLocalizedStates = 0 # default
ComplexScalingLocalizationThreshold = 1 # default
ComplexScalingAlpha = 0 # default
ComplexScalingAlphaLeft = 0 # default
ComplexScalingLocalizationRadius = 0 # default
OnlyUserDefinedInitialStates = 0 # default
StatesRandomization = 1 # default
RestartFixedOccupations = 0 # default
SmearingFunction = 2
Smearing = 0.00734987
NParticleModelmb = 0 # default
SymmetrizeDensity = 1 # default
UseFineMesh = 0 # default
Spacing = 0.283459
CurvMethod = 1 # default
DerivativesStencil = 1 # default
DerivativesOrder = 4 # default
ParallelizationOfDerivatives = 2 # default
DoubleGrid = 0 # default
DoubleGridOrder = 9 # default
ParDomains = -1 # default
ParStates = 0 # default
ParKPoints = 0 # default
ParOther = 0 # default
ParallelizationNumberSlaves = 0 # default
MeshOrder = 1 # default
MeshPartitionVirtualSize = 4 # default
MeshPartitionPackage = 1 # default
MeshPartitionStencil = 1 # default
MeshPartition = 1 # default
RestartWrite = 0
MeshUseTopology = 0 # default
PartitionPrint = 1 # default
OperateDouble = 1 # default
OperateComplex = 1 # default
OperateSingle = 0 # default
OperateComplexSingle = 0 # default
NLOperatorCompactBoundaries = 0 # default
Output = 262144
OutputInterval = 50 # default
OutputDuringSCF = 0 # default
OutputIterDir = "output_iter" # default
RestartWriteInterval = 50 # default
OutputFormat = 512
StatesPack = 0 # default
StatesOrthogonalization = 1 # default
StatesCLDeviceMemory = -512 # default
ELFWithCurrentTerm = 1 # default
ParallelizationPoissonAllNodes = 1 # default
PoissonSolver = 0 # default
FFTLibrary = 1 # default
PoissonFFTKernel = 3 # default
DoubleFFTParameter = 2 # default
FFTLibrary = 1 # default
XCFunctional = 10001 # default
XCKernel = 10001 # default
XCKernelLRCAlpha = 0 # default
XCDensityCorrection = 0 # default
XCParallel = 0 # default
TheoryLevel = 4 # default
SICCorrection = 1 # default
CurrentDensity = 2 # default
VDWCorrection = 0 # default
ParticleMass = 1 # default
RashbaSpinOrbitCoupling = 0 # default
FilterPotentials = 2 # default
TDDeltaKickTime = 0 # default
TDDeltaStrength = 0 # default
GyromagneticRatio = 2.00232 # default
RelativisticCorrection = 0 # default
IgnoreExternalIons = 0 # default
ForceTotalEnforce = 0 # default
EwaldAlpha = 0.21 # default
GaugeFieldDynamics = 1 # default
GaugeFieldPropagate = 0 # default
GaugeFieldDelay = 0 # default
CalculateSelfInducedMagneticField = 0 # default
AbsorbingBoundaries = 0 # default
HamiltonianApplyPacked = 1 # default
PCMCalculation = 0 # default
scdm_EXX = 0 # default
TimeZero = 0 # default
FromScratch = 1
ForceComplex = 0 # default
MaximumIter = 200 # default
ConvEnergy = 0 # default
ConvAbsDens = 0.01
ConvRelDens = 0.01
ConvAbsEv = 0 # default
ConvRelEv = 0 # default
ConvForce = 0 # default
ConvEigenError = 0 # default
MixField = 1 # default
MixingScheme = 2 # default
MixingPreconditioner = 0 # default
Mixing = 0.3 # default
MixingResidual = 0.05 # default
MixNumberSteps = 3 # default
MixInterval = 1 # default
Eigensolver = 5 # default
EigensolverTolerance = 1e-06 # default
EigensolverMaxIter = 25 # default
Preconditioner = 1 # default
PreconditionerFilterFactor = 0.6 # default
SubspaceDiagonalization = 1 # default
EigensolverSkipKpoints = 0 # default
SCFinLCAO = 0 # default
SCFCalculateForces = 1 # default
SCFCalculateStress = 0 # default
SCFCalculateDipole = 0 # default
SCFCalculatePartialCharges = 0 # default
LocalMagneticMomentsSphereRadius = 2.34845 # default
LCAOStart = 3 # default
LCAOAlternative = 0 # default
LCAOComplexYlms = 0 # default
LCAOScaleFactor = 1 # default
LCAOMaximumOrbitalRadius = 20 # default
GuessMagnetDensity = 2
RestartWrite = 0
OutputBandsGnuplotMode = 1 # default
OutputBandsGraceMode = 0 # default
# Octopus parser ended
ang = angstrom
%LSize
1.435 * ang| 1.435 * ang | 1.435 * ang
%
PeriodicDimensions = 3
Output = forces
OutputFormat = xcrysden
FromScratch = True
RestartWrite = False
stdout = 'stdout.txt'
PseudopotentialSet = sg15
Spacing = 0.15 * ang
%KPointsGrid
4 | 4 | 4
%
KPointsUseTimeReversal = False
SmearingFunction = fermi_dirac
ExtraStates = 4
Smearing = 0.2 * eV
ConvAbsDens = 0.01
GuessMagnetDensity = ferromagnetic
SpinComponents = spin_polarized
ConvRelDens = 0.01
KPointsUseSymmetries = True
ExperimentalFeatures = True
%Coordinates
'Fe' | 0.0 | 0.0 | 0.0
'Fe' | 1.435 * ang | 1.435 * ang | 1.435 * ang
%
# Fermi energy [H] in a format compatible with bands-gp.dat
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.172630
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.172630
0.579254 0.579254 0.579254 0.500000 0.500000 0.500000 0.172630
This diff is collapsed.
This diff is collapsed.
#iter energy energy_diff abs_dens rel_dens abs_ev rel_ev
1 -2.26721488E+02 -2.26721E+02 2.49351E+00 7.79221E-02 1.58108E+03 5.76477E+01
2 -2.38010394E+02 -1.12889E+01 2.51997E+00 7.87490E-02 4.86117E+00 1.50558E-01
3 -2.37611494E+02 3.98900E-01 2.73484E+00 8.54639E-02 1.36806E-01 4.25512E-03
4 -2.36653558E+02 9.57937E-01 2.02314E+00 6.32231E-02 1.36962E-01 4.27819E-03
5 -2.36409370E+02 2.44187E-01 7.82350E-02 2.44485E-03 7.87624E-02 2.46632E-03
6 -2.36216690E+02 1.92681E-01 1.40530E-01 4.39157E-03 5.38706E-02 1.68972E-03
7 -2.36315192E+02 -9.85023E-02 1.60079E-01 5.00248E-03 3.13059E-02 9.80988E-04
8 -2.36281497E+02 3.36952E-02 6.41372E-02 2.00429E-03 1.01537E-02 3.18272E-04
9 -2.36277154E+02 4.34259E-03 4.96820E-03 1.55256E-04 1.02096E-03 3.20035E-05
# Total force (x,y,z) Ion-Ion (x,y,z) VdW (x,y,z) Local (x,y,z) NL (x,y,z) Fields (x,y,z)
1 Fe -0.000000 -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000000 0.000000 0.000000
2 Fe -0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000
CRYSTAL
PRIMVEC
5.423514 0.000000 0.000000
0.000000 5.423514 0.000000
0.000000 0.000000 5.423514
PRIMCOORD
2 1
Fe 2.711757 2.711757 2.711757 -0.000000 -0.000000 0.000001
Fe 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000
This diff is collapsed.
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment