Hi, For some reason, you are using commas (",") instead of dots (".") as decimal separators. In fortran, a comma in an input line separates items. This confuses the program. You should check your 'locale' settings.
Alberto ----- El 7 de Noviembre de 2022, a las 17:18, Amal Yassin <amalyassin...@gmail.com> escribió: | Dear siesta users | can you help me? i did the run for fdf file, and i found this error.. | coor: Atomic-coordinates input format = Cartesian coordinates | coor: (in Angstroms) | rcut: Wrong species 3. Have 1 | Stopping Program from Node: 0 | Program aborted. Backtrace: | siesta: Atomic coordinates (Bohr) and species | siesta: 5.66918********** 5.66918 3 1 | siesta: 5.66918********** 5.66918 3 2 | siesta: 5.66918********** 7.55891 3 3 | siesta: 5.66918********** 7.55891 3 4 | siesta: 3.77945********** 9.44863 2 5 | siesta: 3.77945********** 9.44863 2 6 | siesta: 1.88973********** 9.44863 1 7 | siesta: 1.88973********** 9.44863 1 8 | siesta: 0.00000********** 7.55891 0 9 | siesta: 0.00000********** 7.55891 0 10 | siesta: -0.00000********** 5.66918 0 11 | siesta: -0.00000********** 5.66918 0 12 | siesta: 0.00000********** 3.77945 0 13 | siesta: 0.00000********** 3.77945 0 14 | siesta: 1.88973********** 1.88973 1 15 | siesta: 1.88973********** 1.88973 1 16 | siesta: 3.77945********** 1.88973 2 17 | siesta: 3.77945********** 1.88973 2 18 | siesta: 5.66918********** 3.77945 3 19 | siesta: 5.66918********** 3.77945 3 20 | siesta: Automatic unit cell vectors (Ang): | siesta: 5.813500 0.000000 0.000000 | siesta: 0.000000************ 0.000000 | siesta: 0.000000 0.000000 10.213500 | rcut: Wrong species 3. Have 1 | Stopping Program from Node: 0 | #0 0x7f1e771a8d21 in ??? | #1 0x7f1e771a97ad in ??? | #2 0x7f1e773fd38c in ??? | #3 0x562eeed87aca in ??? | #4 0x562eeeac6e83 in ??? | #5 0x562eeea4cd25 in ??? | #6 0x562eeea79d0b in ??? | #7 0x562eeea78277 in ??? | #8 0x562eee9bd74c in ??? | #9 0x7f1e76e24082 in __libc_start_main | at ../csu/libc-start.c:308 | #10 0x562eee9bd81d in ??? | #11 0xffffffffffffffff in ??? | and this is the fdf file.. | # Created by GDIS version 0,90.0 | # | SystemLabel nano55 | NumberOfAtoms 20 | NumberOfSpecies 1 | %block ChemicalSpeciesLabel | 1 6 C | %endblock ChemicalSpeciesLabel | LatticeConstant 1.0 Ang | %block LatticeVectors | 7,3128000000 0,0000000000 0,0000000000 | -3,6564000000 6,3330705728 0,0000000000 | 0,0000000000 0,0000000000 4,2806000000 | %endblock LatticeVectors | AtomicCoordinatesFormat NotScaledCartesianAng | %block AtomicCoordinatesAndAtomicSpecies | 3,811431360 3,166535286 1,421159200 1 | 3,811431360 3,166535286 0,000000000 1 | 3,432628320 4,331820272 3,561459200 1 | 3,432628320 4,331820272 2,140300000 1 | 2,441012640 5,052523703 1,421159200 1 | 2,441012640 5,052523703 0,000000000 1 | 1,215387360 5,052523703 3,561459200 1 | 1,215387360 5,052523703 2,140300000 1 | 0,224502960 4,331820272 1,421159200 1 | 0,224502960 4,331820272 0,000000000 1 | -0,155031360 3,166535286 3,561459200 1 | -0,155031360 3,166535286 2,140300000 1 | 0,223771680 2,001250301 1,421159200 1 | 0,223771680 2,001250301 0,000000000 1 | 1,215387360 1,280546870 3,561459200 1 | 1,215387360 1,280546870 2,140300000 1 | 2,441012640 1,280546870 1,421159200 1 | 2,441012640 1,280546870 0,000000000 1 | 3,431897040 2,001250301 3,561459200 1 | 3,431897040 2,001250301 2,140300000 1 | %endblock AtomicCoordinatesAndAtomicSpecies | PAO.BasisType split | PAO.BasisSize DZP | SolutionMethod diagon | Harris_functional false | XC.functional LDA | XC.Authors PZ | SpinPolarized false | MeshCutoff 100,000000 Ry | kgrid_cutoff 0,000000 Bohr | ElectronicTemperature 300,000000 K | MaxSCFIterations 50 | DM.NumberPulay 0 | DM.MixingWeight 0,250000 | MD.TypeOfRun CG | MD.VariableCell false | MD.MaxCGDispl 0,200000 Bohr | MD.PreconditionVariableCell 5,000000 Ang | MD.MaxStressTol 1,000000 GPa | %block MD.TargetStress | -1,000000 -1,000000 -1,000000 0,000000 0,000000 0,000000 | %endblock MD.TargetStress | MD.MaxForceTol 0,040000 eV/Ang | MD.InitialTimeStep 1 | MD.FinalTimeStep 1 | MD.LengthTimeStep 1 fs | MD.InitialTemperature 0,000000 K | MD.Quench false | MD.TargetTemperature 0,000000 K | MD.NoseMass 100,000000 Ry*fs**2 | MD.ParrinelloRahmanMass 100,000000 Ry*fs**2 | MD.AnnealOption TemperatureandPressure | MD.TauRelax 100,000000 fs | MD.BulkModulus 100,000000 Ry/Bohr**3 | MD.TargetPressure 0,000000 GPa | MD.FCDispl 0,040000 Bohr | MD.FCfirst 1 | MD.FClast 0 | UseSaveData false | WriteCoorInital true | WriteCoorStep false | WriteForces false | WriteKpoints false | WriteEigenvalues false | WriteKbands false | WriteBands false | WriteWaveFunctions false | WriteMullikenPop 0 | WriteDM true | WriteCoorXmol false | WriteCoorCerius false | WriteMDXmol false | WriteMDhistory true | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the European | H2020 MaX Centre of Excellence | (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!RMR920ZpOI7QQHBdJbZf2zTxOby6igK7WffIfsQyL0yjXYR7YQWvng0sRuOYawNVKoyq1hVxf62sFPFllqw2itY$ | )
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)