[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 90.00 90.00 90.00 ATOM?? 1: X=0. Y=0. Z=0. ? MULT= 1? ISPLIT= 2 Fe1??? NPT=? 781? R0=0.0001 RMT=?? 2.39000?? Z:26.00 LOCAL ROT MATRIX:??? 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ? 48? NUMBER OF SYMMETRY OPERATIONS ?1 0 0 0. ?0 1 0 0. ?0 0 1 0. ?? 1 -1 0 0 0. ?0-1 0 0. ?0 0 1 0. ?? 2 -1 0 0 0. ?0 1 0 0. ?0 0-1 0. ?? 3 ?1 0 0 0. ?0-1 0 0. ?0 0-1 0. ?? 4 ?0 0 1 0. ?1 0 0 0. ?0 1 0 0. ?? 5 ?0 0 1 0. -1 0 0 0. ?0-1 0 0. ?? 6 ?0 0-1 0. -1 0 0 0. ?0 1 0 0. ?? 7 ?0 0-1 0. ?1 0 0 0. ?0-1 0 0. ?? 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" > To: PWSCF Forum > 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/20101222/0c2a5a92/attachment-0001.htm
[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. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101222/4b529be7/attachment.htm
[Pw_forum] topological analysis(critic)
Well, I have found it. According to User's Guide: >>Right now, only the atomic volumes and atomic charges are calculated in all >>versions This is a tool to calculate and visualize atomic charges like the Bader analysis that requires the knowledge of all - electron charge density (or details of wave-function inside cutoff radii for PAW, not US, potentials). It seems, there is an option in PP (plot_num= 17) to deal with such kind a problem. You can try this one (in conjunction with XCrysDen to visualize, hopefully output file supports XCrysDen). So, in fact, I do not see a strong argument to be worried about this code. Bests, Eyvaz. From: Eyvaz Isaev To: PWSCF Forum Sent: Wed, December 22, 2010 4:13:24 PM Subject: Re: [Pw_forum] topological analysis(critic) 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" To: PWSCF Forum 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 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Fe1NPT= 781 R0=0.0001 RMT= 2.39000 Z:26.00 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 -1 0 0 0. 0 1 0 0. 0 0-1 0. 3 1 0 0 0. 0-1 0 0. 0 0-1 0. 4 0 0 1 0. 1 0 0 0. 0 1 0 0. 5 0 0 1 0. -1 0 0 0. 0-1 0 0. 6 0 0-1 0. -1 0 0 0. 0 1 0 0. 7 0 0-1 0. 1 0 0 0. 0-1 0 0. 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" > To: PWSCF Forum > 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/20101222/894dcffc/attachment.htm
[Pw_forum] topological analysis(critic)
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" To: PWSCF Forum 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 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Fe1NPT= 781 R0=0.0001 RMT= 2.39000 Z:26.00 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 -1 0 0 0. 0 1 0 0. 0 0-1 0. 3 1 0 0 0. 0-1 0 0. 0 0-1 0. 4 0 0 1 0. 1 0 0 0. 0 1 0 0. 5 0 0 1 0. -1 0 0 0. 0-1 0 0. 6 0 0-1 0. -1 0 0 0. 0 1 0 0. 7 0 0-1 0. 1 0 0 0. 0-1 0 0. 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" > To: PWSCF Forum > 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
[Pw_forum] topological analysis(critic)
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" To: PWSCF Forum 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. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101222/36ec1d72/attachment.htm
