- Posts: 94
- Joined: Thu Jan 05, 2017 8:08 am
When I try to run a relax/scf/nscf/bands using the ground state script, I always find that the atomic positions are given in "crystal". In some cases, particularly, in MoS2 band structure calculations, when I am trying to run via usual process of quantum espresso, the band structure comes nicely, however, when I try to run the same via yambopy script, the correct pricture does not seems to come.
Is there a way to change "crystal" to "alat" in atomic position card?
- Posts: 16
- Joined: Thu Jul 23, 2015 2:34 pm
You can change the type of atomic positions by changing the following variable of your PwIn() object:
Code: Select all
qe = PwIn() qe.atomic_pos_type = 'alat'
Institute of Condensed Matter and Nanosciences
UNIVERSITÉ CATHOLIQUE DE LOUVAIN