[Pw_forum] vc-relax

[Eric Abel]

PWSCF Users

I am running the vc-relax calculation again, with more or less the same 
parameters as
Guido (roma at srmp.saclay.cea.fr), but I am noticing (as I did with the first 
time I tried tha calculation) that neither the force nor the stress is 
changing from iteration to iteration.  This makes me think that perhaps the 
program reached a maximum number of iterations the first time I tried the 
calculation and therefore there were not lattice or cell parameters to 
report.

The relevant parts of my input file are the following:

                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = './tmp/' ,
                  pseudo_dir = '/home/eric/espresso/pseudo/' ,
                      prefix = 'tiocl' ,
                     tstress = .true.,
                     tprnfor = .true.,

/
&SYSTEM
                       ibrav = 8,
                   celldm(1) = 7.1544654,
                   celldm(2) = .8877443,
                   celldm(3) = 2.1249340,
                         nat = 6,
                        ntyp = 3,
                     ecutwfc = 30.0 ,
                     ecutrho = 240 ,
                 occupations = 'smearing' ,
                     degauss = .02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 1 ,
/
&ELECTRONS
                    conv_thr = 1.0e-10 ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
/
&IONS
/
&CELL
               cell_dynamics = 'damp-w' ,
                       wmass = .01,
                       press = 0,
/

This is really the first problem I have encountered using PWSCF where things 
didn't behave as they should.  Could it be that I am using 2.1?

Eric


>Subject: Re: [Pw_forum] vc-relax
>Date: Mon, 11 Sep 2006 10:48:07 +0200
>
>On Mon, 2006-09-11 at 04:01 -0400, Eric Abel wrote:
> > Hi roma,
> >
> > Do you mind posting your input file...if you'd rather keep the material
> > composition under wraps, I understand...just omit the ATOMIC SPECIES 
>card.
>
>No problem, I haven't discovered any miraculous material whatsoever,
>it's simply silicon dioxide ;-)
>Guido
>
>
>
>--
>Guido Roma <roma${at}cea.fr> -- CEA-Saclay - DEN/DMN/SRMP Bat.520/130
>Phone: [+33]-1-69085738 -- Fax: ...6867 -- Mobile: [+33]-6-20069085
>


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