Dear Rameswar Bhattacharjee
I don't know if this is the actual source of error, but I strongly
recommend to use norm-conserving pseudopotentials when performing EXX
calculations. You have generally no speed-up with US because ecutrho
is more or less often the same, and in your case you are
Hi
I am making a biometallic surface to absorb an organic molecule, first I opt
only the biometallic slab structure and then adsorb the molecule on it. My
metals are platinum and tin, but unfortunately, when relaxing the adsorption
structure, the tin atoms are separated from the composition, and
Hi Giuseppe,
Thank you very much for your detailed reply. I followed the instructions
and was able to complete the SCF calculation. Also, I did an NSCF
calculation using the same combination you suggested as a pre-step to
perform the band calculation. My ultimate aim is to get the band gap using
a
