Thank you! This input works:
ATOMIC_POSITIONS angstroms ATOMIC_POSITIONS angstroms Si -0.69570 3.71840 3.71840 Si -1.51140 0.69570 1.51140 Si -3.71840 1.51140 2.90270 Si -2.90270 2.90270 0.69570 Si -2.81310 3.80800 2.81310 Si -3.80800 0.60610 0.60610 Si -1.60100 1.60100 3.80800 Si -0.60610 2.81310 1.60100 []'s, Camps ___ Samuel Goldwyn<http://www.brainyquote.com/quotes/authors/s/samuel_goldwyn.html> - "I'm willing to admit that I may not always be right, but I am never wrong." On Tue, Sep 15, 2009 at 5:05 AM, Tone Kokalj <tone.kokalj at ijs.si> wrote: > On Tue, 2009-09-15 at 09:53 +0200, Lorenzo Paulatto wrote: > > In data 14 settembre 2009 alle ore 19:01:17, I. Camps > > <i_camps at yahoo.com.br> ha scritto: > > > Well, my questions is: which is the format for the file with the atomic > > > coordinates to be imported in PWgui? > > > > > > Dear I., > > after a couple of tries I could have it load the coordinates from another > > pw input file. I don't know if it's the only option. > > > Correct! > > Looking into the source files, one finds: > > > ------------------------------------------------------------------------ > # ::pwscf::pwLoadAtomCoord -- > # > # This function loads atomic coordinates from file. It supposes the > # PWSCF syntax, i.e., searches for ATOMIC_POSTIONS keyword. This means > # that atomic coordinates can be extracted from PWSCF's input file. > # > ------------------------------------------------------------------------ > > This simply means that the XYZ --> PWgui conversion is very easy: strip > the first two lines from XYZ file, and decorate the so obtained > coordinates with "ATOMIC_POSITIONS angstroms". > > Regards, Tone > > -- > Anton Kokalj > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia > (tel: +386-1-477-3523 // fax:+386-1-477-3822) > > Please, if possible, avoid sending me Word or PowerPoint attachments. > 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090915/bdf016a2/attachment.htm
