[Pw_forum] Data from plot or curve

2013-12-17 Thread Julen Larrucea
. > > 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

[Pw_forum] Data from plot or curve

2013-12-17 Thread Julen Larrucea
du.gh/pages/sections.php?siteid=chemistry&mid=806&sid=2754 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dr. Julen Larrucea Postdoctoral researcher, BCCMS, H

[Pw_forum] PBC problems

2013-12-16 Thread Julen Larrucea
> what is the relationship between the supercell and the simulation box. > > > > Thank you in advance. > > Evan > > > > > > -- > *???:* "Julen Larrucea" > *:* 2013?12?16? ??? > *???:* "PWSCF Forum" > *??:* &g

[Pw_forum] PBC problems

2013-12-16 Thread Julen Larrucea
Any comment is appreciated. Thank > you in advance. > > > > Evan > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dr. Julen Larrucea Postdoctoral researcher, BCCMS, HMI Group, University of

[Pw_forum] vc-relax calculation

2013-11-11 Thread Julen Larrucea
.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

[Pw_forum] Namelist error

2013-10-14 Thread Julen Larrucea
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

[Pw_forum] Suggested cutoff for wfc and rho - reg.,

2013-10-11 Thread Julen Larrucea
> Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dr. Julen Larrucea Postdoctoral researcher, BCCMS, HMI Group, University

[Pw_forum] spin orbit and custom occupations

2013-09-26 Thread Julen Larrucea
; 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

[Pw_forum] spin orbit and custom occupations

2013-09-25 Thread Julen Larrucea
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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/a