[Pw_forum] Error in phonon calculation using matdyn.x
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Tue Mar 29 15:00:29 CEST 2011
Hi,
Find subroutine frc_blk(...) inside matdyn.f90 the next line:
IF (ABS(total_weight-nr1*nr2*nr3).GT.1.0d-8) THEN
Might be due to some numerical noise this condition is not fulfilled. Then try
1.d0d-7 (recompile matdyn.f90 using "make ph") and see what happens. If not,
then one has to analyze your input files.
Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Sweden
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
Russia,
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
----- Original Message ----
From: mayank gupta <mayankaditya at gmail.com>
To: pw_forum at pwscf.org
Sent: Tue, March 29, 2011 6:00:15 AM
Subject: [Pw_forum] Error in phonon calculation using matdyn.x
Dear All I am doing pwscf and phonon calculation for Y2O3. In 2x2x2 Q
mesh it generates 6 irreducible q points (yo.dyn* files). The phonon
frequency calculation using matdyn.x run I got error message
7.5000000000000000
from frc_blk : error # 1
wrong total_weight
stopping ...
What could be the possible error.
Thanks
--
Mayank kumar gupta
Contact No- 9869834437
8097400037
9220397437
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