[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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