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crystal to alat conversion

Posted: Thu Feb 02, 2017 3:23 pm
by 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,

Re: crystal to alat conversion

Posted: Fri Feb 03, 2017 3:28 pm
by 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.

Re: crystal to alat conversion

Posted: Sat Feb 04, 2017 8:10 am
by sitangshu
Thank you Miranda!
It ran wonderfully!!