[Pw_forum] linmin error#2

[Eyvaz Isaev]

Dear Pingo,

In the code lattice parameter (celldm(1)) is always
given in atomic units, so, your celldm(3)=c/a=2.5
seems to be shorter than it should be.

Regards,
Eyvaz.
 
--- Pingo Mutombo <mutombo at fzu.cz> wrote:
> Dear Stefano,Eyfaz,,
> I found out that in order to prevent the message
> error to occur, I have to
> increase celldm(3) from 2.5 to 8. This would mean
> that this parameter
> somehow played a role in the relaxation process.Am I
> wrong?
> Regards,
>           Pingo
> 
> 
> 
> 
> 
> On Wed, 15 Jan 2003, Eyvaz Isaev wrote:
> 
> > Dear Pingo,
> >
> > In my experience this error could be avoided
> without
> > stress (lsters=.false.) calculations during
> relaxation
> > time, then you can calculate stresses using the
> > relaxed positions.
> >
> > Besides I am no sure that lxkcry=.true. is correct
> in
> > your input flle.
> >
> > Regards,
> > Eyvaz.
> >
> > --- mutombo <mutombo at fzu.cz> wrote:
> > > Dear Stefano,
> > > Here is my input file. Please  feel free to have
> a
> > > look. The coordinates I am using
> > > were obtained from another program:
> > >
> > > CONTO SCF : bulk electronic structure
> > > Si(111)
> > > &INPUT   ibrav=  4,
> > > celldm(1)=7.2557730,celldm(3)=2.5,nat=10,ntyp=2,
> > >      pseudop(1)='Si.vbc',
> > >      pseudop(2)='H.vbc',
> > >      pseudo_dir =
> > > '/scratch/crystal/work/pwscf/pseudo/',
> > >      fixatom=0,
> > >      iswitch=1,
> > >      degauss=0.002,
> > >      ltaucry=.false.,
> > >      lxkcry=.true.,
> > >      tmp_dir='/scratch/crystal/tmp/',
> > >      ecut(1) =8.0,
> > >      beta(1) = 0.3,
> > >      tr2 =  1.0d-12,
> > >      lforce=.true., lstres=.false.,
> > >      output_pot='Sipot',
> > >  /
> > >    1.9198  1.1084      7.0944    1
> > >    1.9198  1.1084      5.0944    1
> > >    1.9198  -1.1084   4.3106    1
> > >    1.9198  -1.1084   1.9594    1
> > >    0.0000  0.0000      1.1756    1
> > >    0.0000  0.0000    -1.1756   1
> > >    1.9198  1.1084     -1.9594  1
> > >    1.9198  1.1084     -4.3106  1
> > >    1.9198  -1.1084   -5.0944  1
> > >    1.9198  -1.1084    -6.5744  2
> > >   'Si' 1 1 1.0
> > >   'H'  1 2 1.0
> > >  0
> > >  3 3 1 0 0 0
> > >
> > > Regards,
> > >                                   Pingo
> > >
> > >
> > >
> > >
> > >
> > >
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> 
> 
> 
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