[Pw_forum] QHA and monoclinic/orthorhombic structures

[Eyvaz Isaev]

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.schmidt at 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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