A visual tool which can work well with pw input/PBC might be more useful than raw code in this case. I suggest xcrysden, of course... HTH
Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting david Foster <davidfoster751 at yahoo.com>: > Hi all > > One more question: In which subroutine/module overlap of atoms are checked? > > > Regards > > David Foster > > Ph.D. Student of Chemistry > > -------------------------------------------- > On Thu, 12/19/13, david <davidfoster751 at yahoo.com> wrote: > > Subject: [Pw_forum] error in relaxation Fe supercell > To: pw_forum at pwscf.org > Date: Thursday, December 19, 2013, 1:03 AM > > Hi Dear All > > I have prepared a 2*2*2 supercell, and tried to optimized > its coordinations with relax command. > > But I have gotten following error in pw.x output (I used > 5.0.2 version, parallel, mpich3.1.4, ifort 13, icc13, and > icpc) : > > > ================== > Error in routine cdiaghg (176): > ? ???S matrix not positive definite > ================== > > ? ???stopping ... > > I have attached both input and output. I will appreciate any > help. > > > > > > Regards > > David Foster > > Ph.D. Student of Chemistry > -----Inline Attachment Follows----- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>
