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
