<html><head></head><body><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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