Hi agian, Well, can you please give me a link for Critic? Then we can discuss it separately, until we manage it working for QE.
Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: "nazari at iasbs.ac.ir" <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Wed, December 22, 2010 3:47:16 PM Subject: Re: [Pw_forum] topological analysis(critic) Dear Eyvaz, I know the ciritic needs 2 files . one for charge density and the othe for structure and has the following format. But I am not famileir with wien2k. How I can produce the following file in pwscf. Some of the are clear but I don 't know for exaple: MODE OF CALC=RELA and symmetry in pwscf. runwien.awk lapw calculation, v.1.0.5 F LATTICE,NONEQUIV.ATOMS: 1 225 Fm-3m MODE OF CALC=RELA 6.787710 6.787710 6.787710 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Fe1 NPT= 781 R0=0.00010000 RMT= 2.39000 Z:26.00 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 2 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 3 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 4 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 5 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 6 0 0-1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 7 0 0-1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 48 regards Fariba nazari > Dear Nazari, > >> How I can start to produce an interface with QES > > It is quite simple and standard. > First, understand how it works for WIEN2k, then implement it for QE. > > Bests, > Eyvaz. > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > > ________________________________ > From: "nazari at iasbs.ac.ir" <[email protected]> > To: PWSCF Forum <pw_forum at pwscf.org> > Sent: Wed, December 22, 2010 2:31:41 PM > Subject: [Pw_forum] topological analysis(critic) > > > Dear All,Critic is a program for the topological analysis of electron > density > for solid state. How I can start to produce an interface with QES. It has > interface with win2k. > regards > Fariba Nazari > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101222/78473e86/attachment.htm
