[Wien] Reg: bader analysis

Hi Swetarekha Ram, You can use the critic code implemented by Albero Otero de la roza http://azufre.quimica.uniovi.es/software.html please see these references for more information http://iopscience.iop.org/1402-4896/86/2/025706 http://www.sciencedirect.com/science/article/pii/S0921452612

[Wien] MBJLDA

Honorable Professor Blaha, Is that the MBJLDA procedure ( PRL 102, 226401 (2009) is already implemented in the WIEN2k code and Whow I can use it thank you for your help Tarik _

[Wien] perpendicular and parallel components of the off-diagonal sigma

Dear Wien2k users I would like to calculate the magneto optical properties of a non-centrosymmetric compound, therefore I have arranged the case.inop file as follows, 9 1 number of k-points, first k-point -5.0 2

[Wien] installation problem

Dear Dr.Arun Kumar Chatterjee find in the web the tar.gz file to solveyour problem, try to install it with the command # rpm -ivh tcsh-6.15-1.fc8.x86_64.rpm best regards Tarik _ Un ava

[Wien] Problem in using w2web

Dear Arun Kumar Chatterjee try to use this address http://127.0.0.1:7890 regards Tarik _ A la recherche de bons plans pour une rentr?e pas ch?re ? Bing ! Trouvez ! http://www.bing.com/sea

[Wien] Problem in using w2web

Mr Ouahrani Tarik Laboratoire de Physique Th?orique , (LPT) B.P. 119 , 13000 Tlemcen Algeria charg? de cours ? l'Universit? de Mascara (CUM) Tel: 074 49 34 26 Date: Fri, 16 Oct 2009 23:39:09 +0530 From: arun...@vsnl.net To: wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Problem in

[Wien] Using EV-GGA

Dear majidiyan have look at http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-February/006753.html Tarik Date: Wed, 12 Aug 2009 21:50:04 -0800 From: ma.majidi...@gmail.com To: wien at zeus.theochem.tuwien.ac.at; wien-request at zeus.theochem.tuwien.ac.at; wien-owner at zeus.theochem.tuwien.

[Wien] Regarding the bond length of a molecule

Hi Use xcrysden Ciao > Date: Thu, 26 Jun 2008 12:34:53 +0100 > From: mokkath at uni-kassel.de > To: wien at zeus.theochem.tuwien.ac.at > Subject: [Wien] Regarding the bond length of a molecule > > > > Hello Wien2k users, > > I have a simple question, I did mini of FeRh molecule. I want to

[Wien] x opticc - so error!!

dear all I have a big problem in my calculations, I want to calculate the optical properties of my chalcopyrite compound, therefore I tested firstly with a compound of zinc blend type and that walks, but with mine which is tetragonal and of symmetry #122 no that not walk, here are the step

[Wien] optimization problem in a S-O case

Thanks a lot for your very quick Best regards,O.Tarik _ D?couvrez Windows Live Spaces et cr?ez votre site Web perso en quelques clics ! http://spaces.live.com/signup.aspx -- next part -- An HTML attachment was

[Wien] optimization problem in a S-O case

Dear wien usersI have problem with the optimisation of the volume with the spin orbit coupling, if we looking at the file for the UG #!/bin/csh -f foreach i ( \tic_vol_-10.0 \tic_vol__-5.0 \ tic_vol___0.0 \tic_vol___5.0 \tic_vol__10.0 \ ) cp $

[Wien] Problem with EnE convergence in S-O Calculation for the Chalcopyrite compound

Thanks so much! And I will sit back and think about it carefully. O.Tarik _ Sur Windows Live Ideas, d?couvrez en exclusivit? de nouveaux services en ligne... si nouveaux qu'ils ne sont pas encore sortis officiellement sur le march?

[Wien] Problem with EnE convergence in S-O Calculation for the Chalcopyrite compound

Thank you for your answer, I have already test it without SO , its converges, Analysis of parameter: :ENE :DIS :CHA001 :CHA002 :CHA003 in ZnHgTe2_no_SO.scf (showing last 10 / 1 lines) --- ENE --- :ENE : ** TOTAL ENERGY IN Ry = -140207.313523 :ENE : ** TOTAL

[Wien] my strut and in1 file

Thanks very much case.struct Title B LATTICE,NONEQUIV.ATOMS: 3122_I-42d MODE OF CALC=RELA unit=ang 12.198859 12.198859 24.105797 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 2 ISPLIT=-2 -1: X=0. Y=0.5000 Z=0.2500 Zn NPT= 781 R0=0.50

[Wien] my strut and in1 file

Thanks very much _ Lancez des recherches en toute s?curit? depuis n'importe quelle page Web. T?l?chargez GRATUITEMENT Windows Live Toolbar aujourd'hui ! http://toolbar.live.com -- next part -- An HTML attach

[Wien] Problem with EnE convergence in S-O Calculation for the Chalcopyrite compound

Dear WIEN2k users, We searched on the mailing list but could not resolve some of the issues and am therefore writing to you for help. above all I am sorry because my English is poor -I am running wien version WIEN2K_06.2 (release 9/03/2006) on a machine of type Dual core 3 GHZ with