Dear all,
I have run band calculation job with pw.x. The job was truncated. Is there any
instruction to restart the job?
Thank you in advance
Maryam Jamali
phD student of physical chemistry
K.N.T.University of technology.Tehran
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,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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0
K_POINTS (automatic)
6 6 6? 0? 0? 0
Can anyone please tell me where I have gone wrong.?
Thank you all.
Ayedun Oluwafunmilayo,
PhD student,
Department of Physics,
University of Agriculture,
Abeokuta,
Nigeria.
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On Sun, Apr 8, 2012 at 8:57 AM, samad zare wrote:
> dear all pwscf user
> i want simulation nanowires by pwscf? how can do it?
like all other system. define the starting geometry
and have a go. to make a wire you can either compute
the positions or take a crystal and remove the positions
that don
,
> University of Agriculture,
> Abeokuta,
> Nigeria.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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>
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On Sun, Apr 8, 2012 at 9:08 AM, bamidele ibrahim
wrote:
> Dear all,
> ?I am working on TiO2 and running scf for this compound, i have not been
> able to get a convergence. I will be delighted if i can get help on this
> from any expert. I have with this mail the input file for the scf.
this input
. of Physics
Maseno UNiversity
Kenya?
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Hi,
i am calculating elphon interactions for MgH12 which has S_6 pint group
with spacegroup 148(due to findsym results) my k-grid is 16x16x16 and
coarse q-mesh is 4x4x4. It gives 14 q-points in elphon output file and
produces 14 elph. X.X.X. also output shows it has S_6 symmetry.
wh
want simulation nanowires by pwscf how can do it?
> i know we must made supercell how to made supercell?
>
> --
> With Best Regards
> SAMAD ZARE, phD Student UTM university
> Nanotechnology Research Alliance
> APSI, UTM 81310, Skudai,Johor Bahru, Malaysia
>
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