[Pw_forum] Not converging scf calculation

[Bramha Pandey]

Dear Park,
In Your structure some S and Mn atoms are overlapp to each other. After
setting right atomic position verify the structure with xcrysden and  chech
your convergence. If still it fluctuate provide some small seamiring
(degauss=0.001) for convergence purpose.


On Sun, Apr 28, 2013 at 3:28 PM, somayeh fotohi <somayehfotohi at yahoo.com>wrote:

> Dear Ker
> do you check your struture by xcrysden? and is the structure correct when
> repeat in direction x,y,z?
>
> Best Regards
> somayeh fotoohi
>
>    *From:* Ker Park <kerpark at hotmail.com>
> *To:* "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> *Sent:* Sunday, April 28, 2013 2:01 AM
> *Subject:* [Pw_forum] Not converging scf calculation
>
> 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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-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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