[Pw_forum] question about band structure

[Luke Thulin]

I am also looking to plot TiO2 band structure so I noticed a major problem:

celldim(1) = 3.785

That is the TiO2 lattice constant in angstroms, celldim(1) is defined in 
Bohr, so if you visualize your input structure you should probably 
notice that your lattice constants are short by a factor of .529.  The 
same issue appears for your definition of the atomic positions.
Luke

ezadshojaee at hotmail.com wrote:

> 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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