I have generated the band projected wavafunction using Siesta and then used DENCHAR for post processing and its worked perfectly.
However when I tried to plot the wavefunction for small energy interval:
WFS.EnergyMin -7.72 eV
WFS.EnergyMax -7.62 eV
the wavefunction file is generated, but Denchar produced the following error:
Species number: 1 Label: C Atomic number: 6
Species number: 2 Label: H Atomic number: 1
forrtl: severe (153): allocatable array or pointer is not allocated
Image PC Routine Line Source
denchar 000000000053762D Unknown Unknown Unknown
denchar 0000000000536135 Unknown Unknown Unknown
denchar 00000000004E3789 Unknown Unknown Unknown
denchar 0000000000497CBD Unknown Unknown Unknown
denchar 00000000004C8161 Unknown Unknown Unknown
denchar 000000000047ABD6 Unknown Unknown Unknown
denchar 000000000047E207 Unknown Unknown Unknown
denchar 000000000040361C Unknown Unknown Unknown
libc.so.6 0000003743A1D8B4 Unknown Unknown Unknown
denchar 0000000000403529 Unknown Unknown Unknown
The input for denchar is as follow:
SystemLabel cnt
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 -10.000 Ang
Denchar.MinY -10.000 Ang
Denchar.MaxY 10.000 Ang
Denchar.MinZ -20.000 Ang
Denchar.MaxZ 20.000 Ang
Denchar.PlaneGeneration NormalVector
%block Denchar.CompNormalVector
0.0 0.0 1.0
%endblock Denchar.CompNormalVector
%block Denchar.PlaneOrigin
0.0 0.0 0.0
%endblock Denchar.PlaneOrigin
Please, help me to fix this problem.
Thanking in anticipation
With Best Regards
Ejaz Khan
PhD Candidate
Graduate School of Nanoscience and Technology,
Korea Advanced Institute of Science and Technology, (KAIST)
