[Pw_forum] doing QHA calculations (contd)

[Tuhina Kelkar]

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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