[Pw_forum] topological analysis(critic)

Wed Dec 22 15:47:16 CET 2010

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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 
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