<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi agian,<br><br>Well, can you please give me a link for Critic? Then we can discuss it separately, until we manage it working for QE. <br><br>Bests,<br>Eyvaz.<br>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> "nazari@iasbs.ac.ir"
<nazari@iasbs.ac.ir><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Wed, December 22, 2010 3:47:16 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] topological analysis(critic)<br></font><br>
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<p>Dear Eyvaz,</p><p> 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<br>and symmetry in pwscf.</p><p>runwien.awk
lapw calculation, v.1.0.5<br>F LATTICE,NONEQUIV.ATOMS: 1 225 Fm-3m<br>MODE OF CALC=RELA<br> 6.787710 6.787710 6.787710 90.000000
90.000000 90.000000<br>ATOM 1: X=0.00000000 Y=0.00000000
Z=0.00000000<br> MULT= 1 ISPLIT= 2<br>Fe1
NPT= 781 R0=0.00010000 RMT= 2.39000 Z:26.00<br>LOCAL ROT
MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br> 0.0000000
0.0000000 1.0000000<br> 48 NUMBER OF SYMMETRY OPERATIONS<br> 1 0
0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br>
1<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.00000000<br> 2<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1
0.00000000<br> 3<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 4<br> 0 0 1 0.00000000<br> 1 0 0
0.00000000<br> 0 1 0 0.00000000<br> 5<br> 0 0 1 0.00000000<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 6<br> 0 0-1
0.00000000<br>-1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 7<br> 0 0-1 0.00000000<br> 1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 48</p><p>regards</p><p>Fariba nazari</p><p>> Dear Nazari, <br>> <br>>> How I can start to produce an interface with QES <br>> <br>> It is quite simple and standard. <br>> First,
understand how it works for WIEN2k, then implement it for QE. <br>>
<br>> Bests, <br>> Eyvaz. <br>> <br>>
------------------------------------------------------------------- <br>> Prof. Eyvaz Isaev, <br>> Department of Physics, Chemistry, and
Biology (IFM), Linkoping University, <br>> Sweden <br>> <br>> Theoretical Physics Department, Moscow State Institute of Steel
& Alloys, <br>> Russia, <br>> <br>> isaev@ifm.liu.se,
eyvaz_isaev@yahoo.com <br>> <br>> <br>> <br>> <br>> ________________________________ <br>> <br>From:
"nazari@iasbs.ac.ir" <nazari@iasbs.ac.ir> <br>> To:
PWSCF Forum <pw_forum@pwscf.org> <br>> Sent: Wed, December 22,
2010 2:31:41 PM <br>> Subject: [Pw_forum] topological
analysis(critic) <br>> <br>> <br>> Dear All,Critic is a
program for the topological analysis of electron <br>> density <br>> for solid state. How I can start to produce an interface with QES.
It has <br>> interface with win2k. <br>> regards <br>>
Fariba Nazari <br>> -- <br>> This message has been scanned for
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