<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Hi,</span></div><div><br><span></span></div><div><span>In fact, these structures are not available yet for phonon DOS calculations via QHA. <br></span></div><div><span>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. <br></span></div><div><span><br></span></div><div><span>Another way is calculating phonon DOS via matdyn.x and then use obtained phonon DOS with F_QHA.x.</span></div><div>But keep in mind phonon DOS file name for F_QHA.x is PHDOS.out which contains 2 extra files in the beginning:<br><br>#<br># 1000 320.4 0.3207<br> <br>The first line is empty<br>Then 1000 is total
step, 320.4 is the highest frequency in cm^{-1} and 0.3207 is the fequency step.<br><br>Hope this helps. Any questions, please.<br><br>Bests,<br>Eyvaz.<br><br></div><div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Arial" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Guntram Schmidt <guntram.schmidt@chemie.uni-halle.de><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Wednesday, July 20, 2011 6:01
PM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] QHA and monoclinic/orthorhombic structures<br></font><br>Dear All,<br><br>when trying to understand the Examples of QHA, I saw that the script <br>stops execution, when monoclinic or orthorhombic structures are tried to <br>be calculated.<br>Is there a way to get the gibb energy of a monoclinic structure at room <br>temperature, anyway? Or is this "ttrinp" not neccesary to do such <br>calculations? What is it for, anyways? I couldn't find any documentation <br>on it...<br><br>Thanks a lot for input on this,<br>Guntram<br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br></div></div></div></body></html>