[Pw_forum] doing QHA calculations (contd)

[Eyvaz Isaev]

Hi, 

start  a loop (over nu) in fqha.f90 from 2 instead of
1. nu(1) is zero, so, ln(nu) is not defined.

Bests,
Eyvaz
--- Tuhina Kelkar <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
> 
> 
>     
>         
>             
> -- Original Message --
> From: pw_forum-request at pwscf.org
> To: pw_forum at pwscf.org
> Date: Sat, 19 Aug 2006 07:38:03 +0200
> Subject: Pw_forum digest, Vol 1 #1094 - 8 msgs
> Message: 1
> Date: Fri, 18 Aug 2006 14:51:32 +0530 (IST)
> From: Tuhina Kelkar <tr.kelkar at ncl.res.in>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] doing QHA calculations
> Reply-To: pw_forum at pwscf.org
> Message: 5
> Date: Fri, 18 Aug 2006 11:43:57 -0700 (PDT)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] doing QHA calculations
> To: pw_forum at pwscf.org
> Reply-To: pw_forum at pwscf.org
> Hi, 
> > I get the  following message everytime "wrong
> grid" 
> > and the program stops. What does it mean by wrong 
> > grid and  how do I correct this error?
> If you are completely sure what you are doing just
> comment the line in fqha.f90 and recompile it.
> > Please reply asap. 
> The fastest way is to understand why it happens.
> Otherwise please  be patient.
> Bests,
> Eyvaz.
> Thanks in advance.
> > Tuhina
> >
>
---------------------------------------------------------------------------------------------------------------
> > Tuhina Kelkar
> > Junior Research Fellow
> > Physical Chemistry Division,
> > National Chemical Laboratory,
> > Pune - 411 008
> > INDIA
> > Contact: 020-25902298
> > alternative email: tuhina at gmail.com
> >
>
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> > 
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