Dear all
I am using DFTtoolbox to draw fat band for Ni3SiTe8. However, I am puzzled.
The crystral structure is obtained from experiment, so I omit the procedure of
doing structure relax. Than I submit the commands one by one
srun -n 128 pw.x <scf.in >scf.out
srun -n 128 pw.x <bands.in >bands.out
srun -n 1 bands.x <pp.bands.in >pp.bands.out (Nb3SiTe8_bands.dat
Nb3SiTe8_bands.dat.gnu Nb3SiTe8_bands.dat.rap is obtained after this step while
Nb3SiTe8_bands.dat.rap is an empty file)
srun -n 2 projwfc.x <projwfc.in >projwfc.out (Nb3SiTe8_proj.dat.projwfc_up is
obtained after this step)
After that, I used the code provided by DFTtoolbox to draw my fatband plot. I
used the postproc.py file given in the webside
DFTtoolbox/build/lib/DFTtoolbox/postproc.py at master · pipidog/DFTtoolbox ·
GitHub I haven't made any change to the code. I changed some parameter of the
file qe_pp.py this is my code (Nb3SiTe8_proj.dat.projwfc_up is the file I
obtained in the fouth step)
import postproc
import os
# Parameter ========================================================
run_task=[1,2,3,4]
wkdir=os.path.dirname(os.path.realpath(Nb3SiTe8_proj.dat.projwfc_up))
# band_read & fatband_read
Ef=8.65
#band_plot
kdiv=[15,7,5,15,13,9,5,10,9,1]
klabel=['$\Gamma$','X','W','K','$\Gamma$','L','U','W','L','K']
Ebound=[-5,5]
#fatband_plot
state_grp=[['1:1/2/a/a'],['2:2/1/a/a']]
# Main ================================================================
pp=postproc(wkdir)
for task in run_task:
if task==1: #'band_read':
pp.band_read(Ef=Ef,bandfile='pw.bands.out')
elif task==2: #'band_plot':
pp.band_plot(kdiv=kdiv,klabel=klabel,Ebound=Ebound)
elif task==3: #'fatband_read':
pp.fatband_read(Ef=Ef,projout='projwfc.fat.out',projprefix='fatband')
elif task==4: #'fatband_plot':
pp.fatband_plot(state_grp=state_grp,kdiv=kdiv,klabel=klabel,Ebound=Ebound)
elif task==5: #pdos_read:
pp.pdos_read(Ef=Ef)
elif task==6:
pp.pdos_plot(state_grp=state_grp,Ebound=Ebound)
However, the fatband haven't been draw. I only obtained another python file
postproc.cpython-37.pyc what's wrong? Where should I change? Or what should I
write to obtain the fatband plot?
Could you please help me? Thank you very much!
Zongyi Wang
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