[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
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