[Pw_forum] topological analysis(critic)

[Eyvaz Isaev]

 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 <eyvaz_isaev at yahoo.com>
To: PWSCF Forum <pw_forum at pwscf.org>
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"  <nazari at iasbs.ac.ir>
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" <nazari at iasbs.ac.ir> 
> 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://lists.quantum-espresso.org/pipermail/users/attachments/20101222/894dcffc/attachment.html>