Dear all,
I think there is a problem with version 6.0 in the section PP for cube file
generation. Does anyone face the same problem?
*Thank you*
*Gangotri Dey*
Postdoctoral Associate
Rutgers University New Brunswick
Chemistry and Chemical Biology
174 Frelinghuysen Road, Piscataway, NJ 08854
Dear all,
I wrote a message here a few days ago, but I didn't get reply, so I would like
to ask again...
Is it possible to calculate fully-relativistic (with spin-orbit coupling)
electron-phonon interactions with ph.x?
I have doubts, because in phonon.f90 file (I've attached piece of this
Dear QE users
I am working on finding properties of cerium oxide (ceo2). My doubt was
while doing relax calculations for oxides what options I have to give for
OCCUPATIONS?
Is it correct giving 'SMEARING' option for oxides ? (in instruction manual
it mentioned only for metal)
Thank you in
