Hi, You should remove the comment character from:
#%endblock LatticeVectors Alberto ----- El 21 de Septiembre de 2022, a las 12:23, Amal Yassin <amalyassin...@gmail.com> escribió: | Dear Siesta Users | I make run to carbone nanotube armchair, but i find an error, can anyone helle | me to solve this error? ( I added also fdf file here) | FDF module: fdf_bline: block_fdf structure not initialized | File: fdf.F90 | Line: 2803 | ****************************** ****************************** * | STOP Stopping Program | FDF file: | SystemLabel arm | NumberOfAtoms 12 | NumberOfSpecies 1 | %block ChemicalSpeciesLabel | 1 6 C | %endblock ChemicalSpeciesLabel | LatticeConstant 1.0 Ang | %block LatticeVectors | 25.000 0.0 0.0 | 0.000 2.50108130 0.0 | 0.0000 25.0 0.0 | #%endblock LatticeVectors | #%block LatticeParameters | # 7,476200 7,476200 2,464300 90,000000 90,000000 120,000000 | #%endblock LatticeParameters | AtomicCoordinatesFormat Ang | %block AtomicCoordinatesAndAtomicSpec ies | 0,776200000 0,500000000 0,000000000 1 | 0,813800000 0,706100000 0,000000000 1 | 0,776200000 0,776200000 0,500000000 1 | 0,607700000 0,813800000 0,500000000 1 | 0,500000000 0,776200000 0,000000000 1 | 0,293900000 0,607700000 0,000000000 1 | 0,223800000 0,500000000 0,500000000 1 | 0,186200000 0,293900000 0,500000000 1 | 0,223800000 0,223800000 0,000000000 1 | 0,392300000 0,186200000 0,000000000 1 | 0,500000000 0,223800000 0,500000000 1 | 0,706100000 0,392300000 0,500000000 1 | %endblock AtomicCoordinatesAndAtomicSpec ies | PAO.BasisType split | PAO.BasisSize DZP | PAO.EnergyShift 50 meV | SolutionMethod diagon | PAO.SplitNorm 0,150000 | XC.functional LDA | XC.Authors PZ | SpinPolarized false | MeshCutoff 300,000000 Ry | %block kgrid_Monkhorst_Pack | 10 0 0 0.0 | 0 1 0 0.0 | 0 0 10 0.0 | %endblock kgrid_Monkhorst_Pack | MD.MaxForceTol 0,0050000 eV/Ang | MD.InitialTimeStep 1 | MD.FinalTimeStep 1 | MD.LengthTimeStep 1 fs | MD.NumCGsteps 0 | MD.TypeOfRun CG | DM.MixingWeight 0.02 | WriteCoorXmol true | WriteMDXmol true | WriteMullikenPop 1 | DM.NumberPulay 5 | ElectronicTemperature 300,000000 K | MaxSCFIterations 500 | DM.Tolerance 1.d-5 | SolutionMethod diagon | TS.WriteHS true | DM.UseSaveDM true | UseSaveData true | MD.UseSaveXV true | MD.UseSaveCG true | %block BandLines | 1 0.0 0.0 0.0 \Gamma | 50 0.0 0.0 0.5 X | 100 0.0 0.0 0.0 \Gamma | %endblock BandLines | %block ProjectedDensityOfStates | -30.00 20.00 0.2 1000 eV | %endblock ProjectedDensityOfStates | %block PAO.basis | C 3 .35201 | n=2 0 2 E 50.37145 5.22551 | 5.43077 3.08484 | 1.00000 1.00000 | n=2 1 2 E 13.53326 6.81234 | 6.83094 3.01366 | 1.00000 1.00000 | n=2 2 1 E 110.78225 .01065 | 5.04748 | 1.00000 | %endblock PAO.basis | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the European | H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
