[Pw_forum] ERROR IN PHONON CALCULATION.
Alcantara Ortigoza, Marisol
alcantar at phys.ksu.edu
Mon Mar 7 19:26:15 CET 2005
Thanks for replying,
No, the non-selfconsistent calculating finishes O.K., it is just that it
gives me warnings about convergecy and the forces are on the order of
300 Ry/au or only shows "*****" instead of a number. What is stopped is
the phonon calculation, I mean when ph.x is running to determine the
modes.
Thanks.
Marisol
-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
Behalf Of Aritz Leonardo
Sent: Monday, March 07, 2005 12:15 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] ERROR IN PHONON CALCULATION.
Hi!
Does the program stop when the non-selfconsistent calculation is
running?
Alcantara Ortigoza, Marisol wrote:
> Hi everybody,
>
> I've been trying to calculate phonon frequencies in Cu100 at M point
> (using 18 atoms). I first did the self-consistent calculation using
> the relaxed postions of the surface, then a non-self consistent
> calculation using calculation = 'phonon' and specifying the q-vector
> in &PHONONS, at this point I got extremely high or even undefined (
> ***** ) forces, previously the results showed a warning saying " 1
> eigenvalues not converged ". Anyway, I went on with the phonon
> calculation, this is my script:
>
> Phonons of Cu at M
> &inputph
> tr2_ph=1.0d-12,
> prefix='cu100',
> epsil=.false.,
> alpha_mix(1) = 0.3
> amass(1)=63.546,
> outdir='/home/ac/akara/scratch/alcantara/cu100ggaphG/tmpM/',
> fildyn='cu100.dynM'
> /
> 1.0 0.0 0.0
>
> -----------------------------------------------------------
>
> The output file, after finding the irreducible representattions of the
> atomic displacements shows this error and kills the calculation:
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
>
> from davcio : error # 20
> i/o error in davcio
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
>
>
> stopping ...
> stopping ...
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
>
> from davcio : error # 20
> i/o error in davcio
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
>
>
> stopping ...
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
>
> from davcio : error # 20
> i/o error in davcio
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
>
>
> stopping ...
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
>
> from davcio : error # 20
> i/o error in davcio
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
>
>
> stopping ...
> Killed
> Killed
> Killed
> Killed
> Killed
>
> ----------------------------------------------------------------------
> --------------
>
>
> Could anyone please help me with this problem. I do not understand
> what is going on. I had no trouble when calculating phonons at the
> gamma point.
>
> Thank you very much.
>
> Marisol Alcantara Ortigoza.
>
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