[Pw_forum] Phonon calculation for UREA

[Miao, Maosheng]

Hi Lilia,

Who said it's not a mess? Thank you. It works now. Maosheng 

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
Behalf Of Lilia Boeri
Sent: Thursday, October 05, 2006 11:04 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Phonon calculation for UREA

Hi!
amass is spelt "amass", not "amess"
best,
Lilia

On Thu, 5 Oct 2006, Miao, Maosheng wrote:

> Hi,
> 
> Thanks for helping me compile the program. Now I get into deeper 
> trouble. :-) I am doing phonon calculation for urea. The geometry was 
> optimized. But then program crash while I run ph.x. The input for 
> phonon calculation is:
> 
> phonons of Urea at Gamma
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='UREA',
>   epsil=.true.,
>   amess(1)=12.011,
>   amess(2)=14.007,
>   amess(3)=15.999,
>   amess(4)=1.008,
>   outdir='./temp/',
>   fildyn='UREA.dynG',
>  /
> 0.0 0.0 0.0
> 
> The ph.x crashed and give error messgae like:
> 
> 
>      Program PHONON    v.3.1.1  starts ...
>      Today is  5Oct2006 at 10:14: 6
> 
>      Parallel version (MPI)
> 
>      Number of processors in use:       4
>      R & G space division:  proc/pool =    4
> 
>      Ultrasoft (Vanderbilt) Pseudopotentials
> 
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%
> %%%%%%
>      from phq_readin : error #      4324
>      reading inputph namelist
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%
> %%%%%%
> 
>      stopping ...
> 
> Can anybody show me what could be wrong?
> 
> Thanks,
> Maosheng
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