[Pw_forum] tetrahedra and vc-relax

Mitsuaki Kawamura mkawamura at issp.u-tokyo.ac.jp
Wed Oct 18 04:00:23 CEST 2017

Dear Dr. Ricca

This occurs because some variables for the tetrahedron method are
deallocated before the final SCF calculation (and it is not allocated after
I attached the patch to fix this bug. Please apply this as
$ patch -p1 < tetra.diff

Best regards,
Mitsuaki Kawamura

Dr. Mitsuaki Kawamura
Software Advancement Team
Supercomputer Section
Materials Design and Characterization Laboratory
The Institute for Solid State Physics, Kashiwa, Japan
e-mail : mkawamura at issp.u-tokyo.ac.jp

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of chiara.ricca at dcb.unibe.ch
Sent: Tuesday, October 17, 2017 6:04 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] tetrahedra and vc-relax

Dear all,
I'm trying to perform a "vc-relax" calculation using the tetrahedron method
with QE v 6.1.
The calculation stops after having printed the final geometry, during the
final scf step.
It does not write any error and the scheduler only reports a segmentation
I have tried with both tetrahedra and tetrahedra_opt, but I have the same
The problem is not there if I do a "relax" calculation.
Please find attached, the input and output of an example.
Thanks in advance!
Chiara Ricca
Postdoctoral fellow
University of Bern

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