Dear siesta users and developers,
I have the following error when I use denchar in 2D mode (see NormalVector2D.fdf) /var/perf/slurm/spool/job3941093/slurm_script: line 9: 9667 Segmentation fault /gpfs/apps/SIESTA/3.1/utils/denchar <NormalVector.fdf But, Ive succesfully computed wave functions of the system (using the same files) in 3D mode (see NormalVector3D.fdf). Can some one figure out what is happening? Thank you in advance, Nuria -------------------------------------------------------------- Núria García Castelló Departament d'Electrònica. Laboratori de Síntesi (Planta 1) Facultat de Física Universitat de Barcelona. Martí i Franqués 1. 08028 Barcelona. Telf: (0034)934034804 Fax: (0034)934021148 <mailto:[email protected]> [email protected] NormalVector2D.fdf SystemLabel SiQD NumberOfSpecies 3 %block ChemicalSpeciesLabel 1 14 Si 2 15 P 3 8 O %endblock ChemicalSpeciesLabel Denchar.TypeOfRun 2D Denchar.PlotCharge .false. Denchar.PlotWaveFunctions .true. Denchar.CoorUnits Bohr Denchar.DensityUnits Ele/Ang**3 Denchar.NumberPointsX 50 Denchar.NumberPointsY 50 Denchar.MinX 0.000 Ang Denchar.MaxX 20.5500 Ang Denchar.MinY 0.000 Ang Denchar.MaxY 20.5500 Ang Denchar.PlaneGeneration NormalVector %block Denchar.CompNormalVector #Components of the normal vector 0.0 0.0 1.0 %endblock Denchar.CompNormalVector %block Denchar.PlaneOrigin 0.0 0.0 23.0519 %endblock Denchar.PlaneOrigin %block Denchar.X-Axis 1.0 0.0 0.0 %endblock Denchar.X-Axis NormalVector3D.fdf SystemLabel SiQD NumberOfSpecies 3 %block ChemicalSpeciesLabel 1 14 Si 2 15 P 3 8 O %endblock ChemicalSpeciesLabel Denchar.TypeOfRun 3D Denchar.PlotCharge .false. Denchar.PlotWaveFunctions .true. Denchar.CoorUnits Ang Denchar.DensityUnits Ele/Ang**3 Denchar.NumberPointsX 50 Denchar.NumberPointsY 50 Denchar.NumberPointsZ 50 Denchar.MinX 0.000 Ang Denchar.MaxX 20.5500 Ang Denchar.MinY 0.000 Ang Denchar.MaxY 20.5500 Ang Denchar.MinZ 0.000 Ang Denchar.MaxZ 20.5500 Ang Denchar.PlaneGeneration NormalVector %block Denchar.CompNormalVector #Components of the normal vector 0.0 0.0 1.0 %endblock Denchar.CompNormalVector %block Denchar.PlaneOrigin 0.0 0.0 0.0 %endblock Denchar.PlaneOrigin %block Denchar.X-Axis 1.0 0.0 0.0 %endblock Denchar.X-Axis
