crystal to alat conversion

[sitangshu]

Dear Sir,

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?

WIth regards,
Sitangshu

[miranda.henrique]

Dear Sitangshu,

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'

Hope this helps.

[sitangshu]

Thank you Miranda!
It ran wonderfully!!