Dear researchers
I have been working on bilayer TMDC materials. I have been facing problems
with projwfc package.
Although, for monolayer 2D materials, I was able to extract PDOS and the
simulation worked fine , whenever I tried a bilayer structure, the projwfc
would give the following error:
"Error in routine do_projwfc (5010):
reading projwfc namelist"
My file for projwfc :
&PROJWFC
prefix='MoSSeAAA187',
outdir='D:\QuantumEspresso\Quantum Espresso 64-bit
5.1.2-mpich2\MoSSeAAA187\outdir',
Emin=-30.0,
Emax=50.0,
DeltaE=0.1,
flipdos='MoSSeAAA187.pdos_tot',
filproj='MoSSeAAA1871.dos',
/
I cant figure out what's wrong with it. I am using ultrasoft pseudopotatial
with PBE exchange cor-relation. Can anyone help me?
Thanks in advance
Sincerely
Kanak
EEE, BUET
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
