.
>
> but i don't seem to really understand the scripting that has gone in there
> since I'm not familiar with python.
>
>
> I'm ready for you to run me through a step-wise process if you do not mind.
>
> Thanks a lot.
>
>
> Regards,
>
> Elliot
&g
du.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754
>
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> http://pwscf.org/mailman/listinfo/pw_forum
>
--
--
Dr. Julen Larrucea
Postdoctoral researcher,
BCCMS, H
> what is the relationship between the supercell and the simulation box.
>
>
>
> Thank you in advance.
>
> Evan
>
>
>
>
>
> --
> *???:* "Julen Larrucea"
> *:* 2013?12?16? ???
> *???:* "PWSCF Forum"
> *??:*
&g
Any comment is appreciated. Thank
> you in advance.
>
>
>
> Evan
>
>
>
> ___
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--
--
Dr. Julen Larrucea
Postdoctoral researcher,
BCCMS, HMI Group, University of
.00610995 C 9.223170552.48499898
>> 0.00225103 C 10.452926624.61499811
>> 0.00418049 C 11.682682706.744997230.00610995
>> K_POINTS {automatic}16 16 1 0 0 0*
>>
>>
>> *but espresso give error. plea
2.0 15.06
> N 5.075 2.0 16.315
> B 7.975 2.0 16.315
> N 9.425 2.0 16.315
> B 12.275 2.0 16.315
> B 5.8 2.0 17.57
> N 7.25 2.0 17.57
> B 10.15 2.0 17.57
> N 11.6 2.0 17.57
> H 5.075 2.0 18.3973
> H 7.975 2.0 18.3973
> H 9.42
> Phone +39-0432-558216, fax +39-0432-558222
>
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>
--
--
Dr. Julen Larrucea
Postdoctoral researcher,
BCCMS, HMI Group, University
; HTH,
>
> Andrea
>
>
>
> On Wed, 2013-09-25 at 11:51 +0200, Julen Larrucea wrote:
> > Dear colleagues,
> > Does anybody know how to set precisely the occupations on a spin orbit
> > calculation (lspinorb=.true.)?
> >
> > I have tried to occupati
in advance
Julen
--
Dr. Julen Larrucea
Postdoctoral researcher,
BCCMS, HMI Group, University of Bremen
Phone: +49 421 218 64582
Fax: +49 421 218 64599
http://www.larrucea.eu
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