[Pw_forum] How to specify spin for individual atoms

2010-05-17 Thread Bipul Rakshit
nces, Salt Lake, Kolkata 700 098 India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100517/87eed91b/attachment.htm

[Pw_forum] How to specify spin for individual atoms

2010-05-17 Thread O. Baris Malcioglu
Dear Bipul Rakshit, Please take a glance at "starting_magnetization" under the system namelist. You can find the relevant information in the supplied documentation directory. Best, Baris 2010/5/17 Bipul Rakshit : > Dear Users, > I am doing a system in which i have 8 Mn. > Following is the atomi

[Pw_forum] How to specify spin for individual atoms

2010-05-17 Thread Bipul Rakshit
ng list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Bipul Rakshit Research Associate, S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100517/1bcafbf6/attachment.htm

[Pw_forum] How to specify spin for individual atoms

2010-05-17 Thread Lorenzo Paulatto
On Mon, 17 May 2010 10:11:12 +0200, Bipul Rakshit wrote: > But if u see the atomic co-ordinate i gave there i require the Mn1 spin > up & down, and Mn2 spin up & down. Dear Bipul, all the point of defining two different fake types for a single element is to give them different magnetization

[Pw_forum] What is the unit of q point in ph.x output file?

2010-05-17 Thread Lorenzo Paulatto
On Sat, 15 May 2010 16:21:47 +0200, xirainbow wrote: > *Question one: *How to write the input file of ph.x to get phonon > dispersion along a special line. There is a set of scripts from Eyvaz Isaev that does that, I think. They should be included in the most recent version of QE. However,

[Pw_forum] How to specify spin for individual atoms

2010-05-17 Thread Osman Baris Malcioglu
Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100517/3a44cec4/attachment-0001.htm

[Pw_forum] What is the unit of q point in ph.x output file?

2010-05-17 Thread xirainbow
Unfortunately, I have deleted these output files. If you need, I will recalculate them and send it to you. -- Hui Wang School of physics, Nankai University, Tianjin, China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100517/a83a2560/attachment.htm

[Pw_forum] What is the unit of q point in ph.x output file?

2010-05-17 Thread Paolo Giannozzi
If you need to calculate dispersions running one q-point at the time, please use start_q and last_q. The alternative way with iq1,iq2,iq3 is clumsy and obsolete P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] band jagged

2010-05-17 Thread shudong wang
://www.democritos.it/pipermail/pw_forum/attachments/20100517/8e37d854/attachment.htm

[Pw_forum] band jagged

2010-05-17 Thread Nicola Marzari
shudong wang wrote: > Dear developers; > I used v4.2 to calculate band structures of graphene,but the > structures have a jagged behaviour in high energy region. Why it is ? > > Thanks! > > S D Wang > > Southeast University ,Nanjing,China Hi, can you try redoing the calculation using opti

[Pw_forum] band jagged

2010-05-17 Thread Paolo Giannozzi
Nicola Marzari wrote: > can you try redoing the calculation using option "atomic+random" as a > start point it should already be the default Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] Question on epsilon.x

2010-05-17 Thread mohsen modaresi
Dear all, I have not any answer for this question, Actually I have a problem about eps.x, I can't understand this two parameters (intersmear, intrasmear). How can i determine (intersmear, intrasmear). Thanks for your answers

[Pw_forum] Question on epsilon.x

2010-05-17 Thread Andrea Ferretti
Dear Mohsen, the meaning of these parameters (smearing for inter and intra band transitions) is somehow explained in the epsilon.x manual, ~espresso/Doc/eps_man.pdf Andrea > Dear all, > I have not any answer for this question, Actually I have a problem > about eps.x, I can't understand this

[Pw_forum] Question on epsilon.x

2010-05-17 Thread mohsen modaresi
e, if possible, don't send me MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >

[Pw_forum] Question on epsilon.x

2010-05-17 Thread Andrea Ferretti
Hi Mohsen, the smearing technique is meant to be a numerical tool to perform the thermodynamic limit (# of kpts going to infinity, i.e. size of the system going from being finite to extended). The actual value of the smearing parameters thus depends on how far the evaluation of the limit is, i

[Pw_forum] parallel compilation

2010-05-17 Thread Kopinjol Baishya
greatly appreciated. Thanks in advance, kopinjol -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100517/838a03fd/attachment.htm

[Pw_forum] failure to restart a cp calculation from pwscf restart files in spin polarized cases

2010-05-17 Thread jia chen
Dear All, I am trying to restart cp calculations from pwscf restart files. It works very well in spin-unpolarized cases but fails when I need spin polarization. Actually, I tried version 3.2, 4.1.1, 4.2, they all suffer the same problem. I think it is a very nice feature. So, I will be greatly app