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/)
