[QE-users] Bug issue : 2D cut-off computation in thermo_pw

Sitangshu Bhattacharya sitangshu at iiita.ac.in
Tue May 22 12:41:19 CEST 2018

 Dear Sir,

I am trying to run a thermo_pw computation for an ibrav 4 monolayer system
with 2D cut-off activated. Both the QE and thermopw are latest version.
While doing a scf_ph run level, the code complains as:
from vlov_ofg : error #   1
2D cutoff is smaller than the pseudo cutoff radius: increase interalyer
distance (or see Modules.read_pseudo.f90)
Thus, I modified this f90 file giving a suitable rcut and compiled it. But
the problem still remains.
I checked the phonon calculation with a separate ph.x command to see if it
is running, and indeed it does run without any error.
I therefore guess that there might be a bug in the thermo_pw_0.9 that
complains the 2D cutoff error.
Can you please let me know?


Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electrical and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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