[Pw_forum] problem about ibrav no.

2011-09-27 Thread amar shugani
tell me whether my input file and structure is correct or not -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110927/6aad4a42/attachment.htm -- next part -- A non-text attachment was

[Pw_forum] Finding effective mass

2011-09-27 Thread Eduardo Ariel Menendez Proupin
ntier, El reino de este mundo, (1949). Translate from spanish here http://translate.google.com/?hl=&ie=UTF-8&text=&sl=es&tl=en -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110927/1b9b54fc/attachment.htm

[Pw_forum] Magnetic Anisotropy using PAW

2011-09-27 Thread Izaak Williamson
Williamson Research Assistant Physics Department Boise State University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110927/cb34162a/attachment.htm

[Pw_forum] Finding effective mass

2011-09-27 Thread Paolo Giannozzi
On Tue, 2011-09-27 at 07:24 +0100, Padmaja Patnaik wrote: > Is it possible to calculate effective mass using k.p method in quantum > espresso? no, it is not implemented. Anyway, as far as I remember, the k.p method works for local (pseudo)potentials only P. -- Paolo Giannozzi, IOM-Democritos

[Pw_forum] PostProcessing the .save file on another machine

2011-09-27 Thread vkarthik
Hi, I had a technical question on performing post process functions like bands.x. I use a supercomputer to run my scf calculations. Once done, I am interested in transferring the prefix.save file into my QE on my laptop (same QE version as the one installed in the mainframe of the supercomputer). W

[Pw_forum] mpif90 compiler that uses ifort

2011-09-27 Thread GAO Zhe
ere anyway to make mpif90 use ifort ? or is there any other parallel compiler using ifort? Ahmad Yassin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110927/caefa21c/attachment-0001.htm

[Pw_forum] Finding effective mass

2011-09-27 Thread Padmaja Patnaik
/pw_forum/attachments/20110927/fbd5d5d7/attachment.htm

[Pw_forum] Problem of the energy of orbital in ld1.x with

2011-09-27 Thread WF
On Sep 26, 2011, at 8:30, Paolo Giannozzi wrote: > energy = 0.00 => "use energy of the bound state" > energy /=0.00 => "use specified energy for pseudization" > It is clumsy and unclear but it was done that way and now it cannot > be changed > without breaking existing data. Anyway, it is documen