[Pw_forum] Not converging scf calculation

[pascal boulet]

One more thing: are you sure the cell parameters you give are in the 
right units w.r.t. PW defaults (angstrom/Bohr)? You should check this too.

regards,
P.

Le 28/04/2013 11:01, Ker Park a écrit :
> Hello all,
>
> I am doing scf calculation for bulk MoS2, but it never reaches 
> convergence.
> I tried up to 300 Ry for 'ecut' though, the total energies were around 
> 250 Ry and fluctuated randomly (energies were even positive). I am 
> copying my 'scf.in' file below. Please generously provide any 
> suggestions. The crystal structure is Hexagonal structure with a basis 
> of 6 atoms (I think). I checked a lot of times, but my structure setup 
> could be wrong. I am also copying the addresses where the crystal 
> structure is shown. Please let me know if my structure could be simpler.
>
> Many thanks,
> Kerr
>
> http://www.drilube.co.jp/english/product/molybdenum.html
>
> http://nsfafresh.org/wiki/index.php?title=MoS2
>
> http://www.machinerylubrication.com/Read/861/solid-film-lubricants
>
>
> ------------------------------------------------------------------------------------------------------ 
>
>  !MoS2 scf.in
>  &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     !pseudo_dir='directory where pseudopotentials are stored/',
>     !outdir='directory where large files are written/'
>     pseudo_dir='../../pseudo',
>     outdir='./output100'
>     prefix='PH',
>  /
>  &system
>     ibrav=4, celldm(1)=5.9715, celldm(3)=3.8905,
>     nat=6, ntyp=2, ecutwfc =300
>  /
>  &electrons
>     conv_thr =  1.0d-8
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Mo  95.94    Mo.pw-mt_fhi.UPF
>  S   32.065   S.pw-mt_fhi.UPF
> ATOMIC_POSITIONS alat
>  Mo 0      0      0
>  S  2.9858 1.7238 2.9971
>  S  0      0      8.6190
>  Mo 2.9858 1.7238 11.6161
>  S  0      0      14.6133
>  S  1.5800 0.9122 20.2352
> K_POINTS automatic
>  4 4 4 0 0 0
> ------------------------------------------------------------------------------------------------------------
>
>
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