Dear SIESTA users and developers,
I performed a single point DFT calculation using the following .fdf file:
SystemName DFT_CrO
SystemLabel DFT_CrO
NumberOfAtoms 136
NumberOfSpecies 3
%block Chemical_Species_label
1 13 Al
2 24 Cr
3 8 O
%endblock Chemical_Species_label
PAO.BasisType split
PAO.BasisSize DZP
PAO.EnergyShift 0.02 Ry
PAO.SplitNorm 0.15
MeshCutoff 200 Ry
%block kgrid.MonkhorstPack
4 0 0 0.0
0 4 0 0.0
0 0 1 0.0
%endblock kgrid.MonkhorstPack
SCF.Mix Hamiltonian
SCF.Mixer.Method Pulay
MaxSCFIterations 2000
SCF.H.Tolerance 1.d-3 eV
SCF.Mixer.Weight 0.025
SCF.Mixer.History 4
SCF.MustConverge true
ElectronicTemperature 300 K
XC.Functional GGA
XC.Authors PBE
MD.TypeOfRun CG
MD.NumCGsteps 0
MD.MaxCGDispl 0.0001 Ang
MD.MaxForceTol 0.05 eV/Ang
DM.UseSaveDM
MD.UseSaveCG
MD.UseSaveXV
UseSaveData
NetCharge 0
WarningMinimumAtomicDistance 0.5 Ang
SystemLabel.STRUCT_OUT true
SystemLabel.STRUCT_NEXT_ITER true
LongOutput true
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.0 0.0 0.0 \Gamma
20 0.5 0.0 0.0 X
1 0.0 0.5 0.0 Y
20 0.0 0.0 0.0 \Gamma
20 0.0 0.0 0.5 Z
1 0.5 0.5 0.5 R
20 0.0 0.0 0.0 \Gamma
20 0.0 0.5 0.5 T
1 0.5 0.0 0.5 U
20 0.0 0.0 0.0 \Gamma
20 0.5 0.5 0.0 V
1 0.0 0.0 0.0 \Gamma
20 -0.5 -0.0 -0.0 X'
1 -0.0 -0.5 -0.0 Y'
20 0.0 0.0 0.0 \Gamma
20 -0.0 -0.0 -0.5 Z'
1 -0.5 -0.5 -0.5 R'
20 0.0 0.0 0.0 \Gamma
20 -0.0 -0.5 -0.5 T'
1 -0.5 -0.0 -0.5 U'
20 0.0 0.0 0.0 \Gamma
20 -0.5 -0.5 -0.0 V'
%endblock BandLines
WriteKpoints true
WriteKbands true
WriteBands true
WFS.Write.For.Bands true
WriteCoorStep true
WriteMDHistory true
WriteForces true
%block ProjectedDensityOfStates
-30.0 20.0 0.05 500 ev
%endblock ProjectedDensityOfStates
WriteEigenvalues true
WriteWaveFunctions true
WriteMullikenPop 1
WriteHirshfeldPop true
PartialChargesAtEveryGeometry true
WriteOrbMom true
COOP.Write true
WriteCoorXmol true
WriteMDXmol true
Write.Graphviz atom
WriteIonPlotFiles true
Write.DM true
Write.H true
SaveHS true
SaveElectrostaticPotential true
SaveTotalPotential true
SaveTotalCharge true
LatticeConstant 1 Ang
%block LatticeParameters
11.85 7.9 100 90 90 90
%endblock LatticeParameters
AtomicCoordinatesFormat Ang
AtomCoorFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
...
...
...
%endblock AtomicCoordinatesAndAtomicSpecies
and I received this error:
PARSE module: integers: Not enough integers in line
Input line: WriteKpoints true
File: parse.F90
Line: 545
Could you please guide me what the problem is? Any advice is appreciated.
Best regards,
Mina
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
