Hi,
In fact, these structures are not available yet for phonon DOS calculations via
QHA.
But I am working on orthorhombic structures and hopefully will fix it soon. For
monoclinic structures I am not sure. The presence of? predefined ttrinp file is
crucial? for the program as it uses the tetrahedra method for integration over
the IBZ.
Another way is calculating phonon DOS via matdyn.x and then use obtained phonon
DOS? with F_QHA.x.
But keep in mind phonon DOS file name for F_QHA.x is PHDOS.out which contains 2
extra files in the beginning:
#
#? 1000? 320.4? 0.3207
?
The first line is empty
Then? 1000 is total step, 320.4 is the highest frequency in cm^{-1} and 0.3207
is the fequency step.
Hope this helps. Any questions, please.
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
________________________________
From: Guntram Schmidt <guntram.schm...@chemie.uni-halle.de>
To: pw_forum at pwscf.org
Sent: Wednesday, July 20, 2011 6:01 PM
Subject: [Pw_forum] QHA and monoclinic/orthorhombic structures
Dear All,
when trying to understand the Examples of QHA, I saw that the script
stops execution, when monoclinic or orthorhombic structures are tried to
be calculated.
Is there a way to get the gibb energy of a monoclinic structure at room
temperature, anyway? Or is this "ttrinp" not neccesary to do such
calculations? What is it for, anyways? I couldn't find any documentation
on it...
Thanks a lot for input on this,
Guntram
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