[Pw_forum] linmin error#2

[Pingo Mutombo]

Dear Yanming,
Yes,silicon is a semiconductor.But Si(111) has a metallic behavior.This is
why I use degauss=0.002.Degauss is also necessary sometimes if a metallic
overlayer is deposited on Si(111).
Regards,
           Pingo


On Wed, 15 Jan 2003, Yanming Ma wrote:

>
> Dear mutombo,
>
> Your material is not a metal. You should not put the degauss=0.002 into the
> input.
>
> Regards
>
> Yanming Ma PhD
> Steacie Institute for Molecular Sciences,
> National Research Councils of Canada
> Ottawa, Ontario
> K1A 0R6
> Canada
>
>
>
>
>
> >From: mutombo <mutombo at fzu.cz>
> >Reply-To: pw_forum at pwscf.org
> >To: pw_forum at pwscf.org
> >Subject: Re: [Pw_forum] linmin error#2
> >Date: Wed, 15 Jan 2003 13:40:27 +0100
> >
> >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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