crystal to alat conversion

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crystal to alat conversion

Postby sitangshu » Thu Feb 02, 2017 3:23 pm

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
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
sitangshu
 
Posts: 93
Joined: Thu Jan 05, 2017 8:08 am

Re: crystal to alat conversion

Postby miranda.henrique » Fri Feb 03, 2017 3:28 pm

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.
Henrique Pereira Coutada Miranda
Institute of Condensed Matter and Nanosciences
http://henriquemiranda.github.io/
UNIVERSITÉ CATHOLIQUE DE LOUVAIN
miranda.henrique
 
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Re: crystal to alat conversion

Postby sitangshu » Sat Feb 04, 2017 8:10 am

Thank you Miranda!
It ran wonderfully!!
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
sitangshu
 
Posts: 93
Joined: Thu Jan 05, 2017 8:08 am


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