Hi Mina, This error means usually that you have a mistake in your fdf file. A quick look and I could see you have used both K points and bandlines. As far I understand band structure calculations you can only use one of them. Take one of them off and see how that goes. Looking forward to your reply. EL-abed
El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group | School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 ________________________________ From: [email protected] <[email protected]> on behalf of Mina Sedighi <[email protected]> Sent: Monday, 30 December 2019 4:47 AM To: [email protected] <[email protected]> Subject: [SIESTA-L] PARSE module: integers: Not enough integers in line 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
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