%22>_
Am 08.11.2018 um 18:29 schrieb Noé Mascello:
Hello
I had the same problem i.e. combining the dvscf files of calculations
that were split into calculations of irreducible representations.
Since there was no conclusion, I just wanted
it oneself.
Cheers,
Noé Mascello
ETH Zurich
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#!/bin/bash
#You need to run the script in the directory where the '_ph0' directory
of the collected phonon calculations is located.
#Furthermore the directories
p 24, 2018 at 12:07 AM, Noé Mascello <mailto:m...@student.ethz.ch>> wrote:
Dear Quantum Espresso community,
I have a structure where the phonon calculation for a single
irreducible q-point fails (it works for all other q-points),
rendering the error:
/Error in rout
this
problem
Paolo
PS: don't use 'cg' unless you have good reasons to: it is usually much
slower than Davidson
On Tue, Sep 25, 2018 at 12:24 PM, Noé Mascello <mailto:m...@student.ethz.ch>> wrote:
Hi Paolo
It should be P4/ncc (#130). I checked it with FINDSYM from the
ISOTR
Dear Quantum Espresso community,
I have a quick but possibly stupid question; what are the units of the
phonon scf threshold /tr2_ph /and /|ddv_scf|^2/, respectively?
Are they Ry^2?
Best regards,
Noé Mascello
ETH Zurich
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