[QE-users] Fail in drawing fat band

[wangzongyi at mail.ustc.edu.cn]

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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