[Wien] New qtl testing

Dear Pavel, May I bring to your mind my problem? Regards, Oleg. - Original Message - From: Pavel Novak nov...@fzu.cz To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, July 22, 2008 11:41 PM Subject: Re: [Wien] New qtl testing

[Wien] New qtl testing

Dear Oleg, I am back in the Institute sifting slowly through the mails. I did not forget, however. Regards Pavel _ Dr. Pavel Novak Department of Magnetism and Superconductivity Institute of Physics AS CR Cukrovarnicka 10, 162 53 Praha 6, Czech

[Wien] LDA+U for s and p orbitals?

Dear wien2k users, I wonder if someone has used LDA+U in Wien2k with U added for s or p orbitals? If yes, I would be grateful for any references and suggestions. Also, is it physically correct to apply LDA+U (SIC) method to s and p orbitals, or it can be used with d or f only? How to define U and

[Wien] wien2k, gotoblas and multi threads

We're using: wien2k-08.2-20080407 built with: GNU Fortran (GCC) 4.2.3 (4.2.3-6mnb1) GotoBLAS-1.26 and running on an 8 core (2 x quad core) Xeon machine. Can wien2k take advantage of multithreading inherent to GotoBLAS when either GOTO_NUM_THREADS or OMP_NUM_THREADS is set? If so,

[Wien] Wien2k parallel compilation

Dear Laurence do you still know what were your settings when you were using openmpi? I am still getting the same errors, maybe I am missing some of the flags or something. I already recompile openmpi with gcc+ifort but it didn't work. Thank you Sergio Y. Rodriguez Physics Department Texas AM

[Wien] Wien2k parallel compilation

Sorry, I've never used openmpi On Thu, Aug 7, 2008 at 2:40 PM, Sergio Yanuen Rodriguez srodriguez at physics.tamu.edu wrote: Dear Laurence do you still know what were your settings when you were using openmpi? I am still getting the same errors, maybe I am missing some of the flags or