Dear Elias, First you go into Example directory of QHA. There you find 'Edit_Me' file. Edit that file corresponding to your needs. Then there is another file 'Run_Me' script and run it. You will find your Debye tempearture setting in your Edit_Me file. For QHA, you have to only required IFC file as a input that is *.fc extension which is obtained by q2r.x utility. I hope it will help you.
On Sat, Apr 27, 2013 at 12:38 AM, Elias Albert <physics-passion at live.com>wrote: > Dear all, > > I am trying to compute some thermodynamic properties on a system I am > working on as well as the Debye temperature. I have looked at the examples > (Al, Si,...) in the QHA folder; however I got confused about what the > inputs should be for both the thermodynamic properties and the Debye > temperature computation. > > (1) Can anyone please tell me explicitly what the inputs should be? I have > already done the PHDOS for my system. > > (2) what executable should I use for both? is it the fqha.x? > > Thank you in advance > > Elias Alberto > University of Derby > UK > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130427/dc1951d0/attachment.html
