Dear espresso community, recently I have been trying to calculate superconductive gap of NbSe2 using EPIq code. I do encounter problem while triyng to calculate electron-phonon-coupling matrix elements. I do follow strategy presented in example (https://the-epiq-team.gitlab.io/epiq-site/docs/tutorials/mos2/). Used software - qe 7.2. I also attach the basic structure of my calculation and I do work with nonmagnetic SOC calculation.
I do struggle with multiple issues. The first one is the need to work with
localized Wannier basis - according to the EPIq tutorial I should use in ph.x
calculation of el-ph matrix elements flags:
electron_phonon='Wannier',
dvscf_star%open=.true.,
dvscf_star%basis= "cartesian",
fildvscf='dvscf',
dvscf_star%dir='./../2.phonon/Rotated_DVSCF'
However, I am struggling to find reasonable documentation for ph.x regarding
'Wannier' option for el-ph calculation. If there is some literature, please
notify me .
In my case the problem emerges in this particular step, when I do possess
wannierized electronic wavefunctions (./1.Wannier) and phonon modes
(./2.phonon/ and rotated dvscf ./2.phonon/Rotated_DVSCF/) separately saved in
two distinct folders. When I try to run ph.x el-phon calc (./3.Elph, with
coppied dynamical matrices from from phonon calc) it seems to start writing
dvscf files to electronic outdir - which I take to be folder ./1.Wannier (then
it stores to ./Wannier/_ph0/), however, these files exists, but thety are empty
and error occures:
Error in routine davcio (90334):
error reading file
"/home/mosko/local/NbSe2_calc_with_epiq/3.Elph/../1.Wannier/_ph0/NbSe2.dvscf1_1"
If there is any way how to resolve this issue, please notify me.
Best
Timon
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