[Pw_forum] linmin error#2

[Stefano de Gironcoli]

dear mutombo,

    I dont want to check your input.... sorry.

    however remember that the atomic coordinates used by PWSCF are
(unless you specify ltaucry=.true.)  in cartesian coordinates in unit of celldm(1)
 Your coordinates look more like cartesian coordinates in bohr radii, or
angstrom or Km...
YOU should know what they are... and should convert them in the format required
by PWSCF

regards,

   stefano

mutombo 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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