[Pw_forum] doing QHA calculations (contd)

Tuhina Kelkar tr.kelkar at ncl.res.in
Mon Aug 21 11:10:16 CEST 2006

It struck me with your mention of ln(nu)... a lot of my initial nu(i) values are negative.  Am I doing something wrong? Would it be ok to just discard these values? 
>start  a loop (over nu) in fqha.f90 from 2 instead of
>1. nu(1) is zero, so, ln(nu) is not defined.
--- Tuhina Kelkar <<../../servlet/Compose?To=tr.kelkar at ncl.res.in>tr.kelkar at ncl.res.in> wrote:
> I checked my .phdos and found that the nu(i) values
> are very large. That is why even after commenting
> the "wrong grid" line in fqha.f90 and recompiling
> (as suggested by Eyvaz) I am getting Ftot as NaN in
> the output.
> Where am I going wrong in the phonon DOS
> calcuations? What can I do to rectify this? Could
> you suggest some books and papers that I could refer
> to develop a better understanding of phonon DOS and
> quasi harmonic approximation?
> Regards,
> Tuhina
Tuhina Kelkar
Junior Research Fellow
Physical Chemistry Division,
National Chemical Laboratory,
Pune - 411 008
Contact: 020-25902298
alternative email: tuhina at gmail.com
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