[Pw_forum] self consistent calculation

[Thaneshwor Kaloni]

Hi Sohail,

>Then i tried to repeat the same in 12x12x12 with nbnd=30 but the >program
failed to run
where is the problem, you must specify and paste over here.
Just now I ran the your scf in my computer and could not find any
error, scf.out file is absolutely fine.
Please read  the following description for K-points,
Type:           INTEGER
   Default:        for an insulator, nbnd = number of valence bands
                   (nbnd = # of electrons /2);
                   for a metal, 20% more (minimum 4 more)
   Description:    number of electronic states (bands) to be calculated.
                   Note that in spin-polarized calculations the number of
                   k-point, not the number of bands per k-point, is doubled
I doubt your nscf file band structure calculation. Could you please paste
your nscf file for band structure here?

Kaloni
http://cpms.kaust.edu.sa/Pages/People.aspx


On Wed, Jul 18, 2012 at 5:41 PM, Sohail Ahmad <sohailphysics at yahoo.co.in>wrote:

> Dear Users
>
> I  run scf and nscf and calculated band structure and DOS succesfully for
> Molybdenum Disulphide (valence electron =36) in a 4x4x4 with nbnd =20
> but the problem in band structure i couldnot see sufficient no. of bands
>
> Then i tried to repeat the same in 12x12x12 with nbnd=30 but the program
> failed to run
>
> Should i try for lesser mesh for scf  and do bigger mesh for nscf ????
>
> &control
>   calculation = 'scf',
>   restart_mode = 'from_scratch',
>   prefix = 'MoSb1',
>   pseudo_dir = '/home/sandeep/espresso-4.2.1/pseudo',
>   outdir = './OUT',
>  /
>  &system
>   ibrav = 4, celldm(1) = 6.0281946, celldm(3) = 3.89, nat = 6, ntyp = 2,
>   ecutwfc = 70,
>   ecutrho = 300,
>   nbnd = 30,
>   occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
>   nspin = 2,
>   starting_magnetization(1) = 0.1d0,
>  /
>  &electrons
>   mixing_beta = 0.3,
>   conv_thr = 1.0d-9,
>  /
> ATOMIC_SPECIES
> Mo  95.96  Mo.pw91-n-van.UPF
> S   32.06  S.pw91-van_ak.UPF
> ATOMIC_POSITIONS {crystal}
> Mo  0.33333333  0.66666667  0.25000000
> Mo  0.66666667  0.33333333  0.75000000
> S   0.33333333  0.66666667  0.62000000
> S   0.66666667  0.33333333  0.12000000
> S   0.66666667  0.33333333 -0.62000000
> S   0.33333333  0.66666667 -0.12000000
> K_POINTS AUTOMATIC
> 12 12 12 1 1 1
>
>
>


-- 
Best regards, Kaloni
Web page:
http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238
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