[Pw_forum] linmin error#2

[Eyvaz Isaev]

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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