[Wien] mBJ potential for molecules?

dology to bulk systems such as TiO2. Any suggestion? Best regards Ricardo ----- Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica

[Wien] mBJ potential for molecules?

Dear Prof. Blaha Thanks, the idea is to absorb molecules on surfaces, so in this case the problem will not occur. I used PRATT but without any success. Thanks again. Ricardo - Dr. Ricardo Faccio Prof. Adjunto de F

[Wien] m-decomposed PDOS

way is to use QTL. Best regards and nice to see you in one more mailing-list Ricardo ----- Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la

[Wien] How to apply LSDA+U

e Hubbard potential. > Please consult me. > Thanks > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- ---------

[Wien] isomer shift

> > > Dr. Antonio V. of Santo > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- --------- Dr. Ricardo Faccio Prof. Adjunto de F?sica

[Wien] isomer shift

at/mailman/listinfo/wien >> > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- - Dr. Ricardo Faccio Pr

[Wien] struct file

- - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone

[Wien] Mixer: compilation error (IBM AIX Pwr5, XLF90)

----------- - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9241860 Int. 109

[Wien] Mixer: compilation error (IBM AIX Pwr5, XLF90)

Thanks Sylvain! it works! Regards Ricardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P

[Wien] What is changed in WIEN2k_8.1?

What you mean by "everything is wrong"? - ----- Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157

[Wien] lapw2 error - segmentation fault

ds Ricardo - ----- Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at

[Wien] compilation error: missing libraries

ny hint? Best regards Ricardo --------- - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq

[Wien] compilation error: missing libraries

this issue. Best regards Ricardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800

[Wien] compilation error: missing libraries

viz/python /usr/lib64/graphviz/lua /usr/lib64/graphviz/tcl /usr/lib64/graphviz/guile /usr/lib64/graphviz/ruby Does this look normal to you? Regards Ricardo - ----- Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?si

[Wien] compilation error: missing libraries

Please omit my last e-mail. I get it! now it works Thanks Laurence! Ricardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral

[Wien] Where is the MKL?

Dear Pablo Did you check your /etc/ld.so.conf file? It must include all your libraries, for example: /opt/intel/fc/10.0.026/lib /opt/intel/mkl/9.1.023/lib/em64t Best regards Ricardo - - Dr. Ricardo Faccio Mail

[Wien] possible orb bug?

, case.vsp(up/dn) are present. Any hint? Best regards Ricardo ----- - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. F

[Wien] possible orb bug?

cardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9241860 Int. 109

[Wien] possible orb bug?

Fixed I compiled the orb routine with a lower degree of optimization -O1 and then it works! The over-optimization was the problem. Sorry for this annoying emails :-| Regards Ricardo - - Dr. Ricardo Faccio Mail

[Wien] Problem after installation

Dear Julia First of all you should change the permission to the scripts, in this case "nn". Did you execute this scripts as a super user (root)? Regards Ricardo On Wed, 2008-01-30 at 16:17 +0100, Julia Messel wrote: > Dear Wine2k-Users, > > We just installed Wine2k on Ubuntu 7.10 on a com

[Wien] How one can know the high-symmetry point in the Brillouinzone

ardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.ed

[Wien] Fermi surface

Dear XW The answer is Yes! You can get de Fermi Surface with Wien2k. Regards. Ricardo - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep

[Wien] Fermi surface

Dear XW Remember that you can use XCrySDen for 3dimensional plot of different branch's of The fermi surface. Best regards Ricardo -- - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Fac

[Wien] changing occupancy of an orbital

Dear Fhokrul The case.inst file is the one that must be modified in order to set the starting electronic occupancy. Please refer to the UG for details of this file. Regards Ricardo El 17/10/2008, a las 06:22, "Islam, Md" escribi?: > Dear wien2k user, > > I understand there is a default

[Wien] lapw2 SIGSEV (9.1)

Laurence I had de same problem with a 32 bit machine, and I decided to install an older version of ifort+mkl. Regards Ricardo - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA

[Wien] parallel calculation stops waiting for a pass in ssh root@localhost

---------- Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 924 98 59

[Wien] parallel calculation stops waiting for a pass inssh root@localhost

itional sleep before checking set debug = 0 # verbosity of debugging output # Thanks once again Ricardo ----- Dr. Ricardo Faccio Pro

[Wien] password problem

Hi John One question: Do you have this problem only for w2web? or Do you have this problem running from shell? Regards Ricardo - Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA

[Wien] parallel wien2k

-- - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad de Qu?mica, Universidad de la Rep?blica Av. Gral. Flores 2124, C.C. 1157 C.P. 11800, Montevideo, Uruguay. E-mail: rfaccio at fq.edu.uy Phone: 598 2 9241860 Int

[Wien] New exchange-correlation potential

"variational" xc-potentinal (eg. PBE, etc) and then proceed with MBJ by doing a single point? Best regards Ricardo ----- Dr. Ricardo Faccio Prof. Adjunto de F?sica Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad