[QE-users] Changing q2r.x and loto_2d default values in Thermo_pw.x

Sitangshu Bhattacharya sitangshu at iiita.ac.in
Fri Feb 16 08:47:03 CET 2024


Dear Thermo_pw/Phonon users,

I am working with Thermo_pw version 1.5 compatible to QE 6.7 Max. Can
anyone let me know how can I manually set:
zasr='crystal',
loto_2d=.true.,
while doing a 'mur_lc_t' calculation using thermo_pw.x. It appears to me
that the default value of q2r.x for thermo_pw is 'simple'. The
manual/tutorial files of thermo_pw do not say how to change the default
values like the above ones.

With regards,
**********************************************
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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