[Pw_forum] linmin error#2

mutombo mutombo at fzu.cz
Wed Jan 15 13:40:27 CET 2003


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









More information about the users mailing list