[Pw_forum] question about band structure
Ezad Shojaee
ezadshojaee at hotmail.com
Tue May 9 16:59:50 CEST 2006
hi everyone
i want to plot a band structure along a path in the unit cell of TiO2 & i
have this error :
from potinit : error # 1
starting and expected charges differ
what is wrong with my calculation ?
this is my input file for pw.x :
&control
calculation='nscf'
prefix='TiO2',
pseudo_dir = '/root/pseudo/',
outdir='/root/tmp/'
/
&system
ibrav= 7, celldm(1) =3.785, celldm(3) =2.5136,
nat= 6, ntyp= 2,
ecutwfc =200.0,
nbnd = 12,
/
&electrons
/
ATOMIC_SPECIES
Ti 47.867 Ti.vdb.UPF
O 15.9994 O.vdb.UPF
ATOMIC_POSITIONS { bohr }
Ti 0.000000000 -0.946250000 -1.189250000
Ti 0.000000000 0.946250000 1.189250000
O 0.000000000 0.946250000 -2.593319231
O 0.000000000 -0.946250000 2.593319231
O 1.892500000 0.946250000 -0.214759231
O -1.892500000 -0.946250000 0.214759231
K_POINTS {tpiba}
20
0.0 0.0 0.00 1
0.0 0.0 0.10 1
0.0 0.0 0.15 1
0.0 0.0 0.20 1
0.0 0.0 0.25 1
0.0 0.0 0.30 1
0.0 0.0 0.35 1
0.0 0.0 0.40 1
0.0 0.0 0.45 1
0.0 0.0 0.50 1
0.0 0.0 0.55 1
0.0 0.0 0.60 1
0.0 0.0 0.65 1
0.0 0.0 0.70 1
0.0 0.0 0.75 1
0.0 0.0 0.80 1
0.0 0.0 0.85 1
0.0 0.0 0.90 1
0.0 0.0 0.95 1
0.0 0.0 1.00 1
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