[Wien] MBJLDA potential
Dear Prof. Blaha, Could you please inform, if the public availability of MJBLDA potential (as described in F. Tran P. Blaha, PRL 102, 226401) in Wien2k is planned? As far as I understood, this potential is applied to both MT-spheres and the interstitial region, as it is orbital independent. Will it be also possible to use orbital dependent funtionals (e.g. LDA+U, EECE) in combination with MJBLDA? Thank you in advance for your kind reply PS Sorry, if you receive this message twice, my mail provider has informed me that it was unable to send it for some reasons. -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] 'l2main' - QTL-B.GT.15.; Ghostbands, check scf files
Dear colleagues, this is not a question, it's just a note. Since 2 weeks I got the following error message when computing several cases with WIEN2k 9.1: 'l2main' - QTL-B.GT.15.; Ghostbands, check scf files There are a lot of hints in the manual, the FAQs and the mailing list about this topic, but none of them helped me to solve the problem. Moreover I was puzzled that even cases that worked some weeks ago, now gave the same error message. Now I found the reason for this behaviour. My WIEN version was compiled with the Intel compiler 11.0, update level 074, using dynamic linking. In our institute the compiler ist provided by the computer group on their server in a directory called ./074 (note, this directory also contains MKL). Two weeks ago, they updated the compiler to level 11.0.083 and stored this version in a directory called ./083. For some reasons, they renamed ./074 to ./074_old and created a link ./074, pointing to ./083. Thereby the WIEN executables (due to my unchanged LD_LIBRARY_PATH) now where linked dynamically with the libraries of level 11.0.083. This fact, which couldn't be noticed when executing the WIEN programs, caused the error mentioned above. When the level 11.0.074 libraries are linked once again, the problem doesn't appear any more. (Of course a new compilation with 11.0.083 also would help.) What did I learn? 1. The Intel libraries 11.0.074 and 11.0.083 seem to be not compatible, at least concerning WIEN2k. 2. If WIEN2k fails, it may not be due the program itself (or the input), but due to some small changes in your institutes network and the software supplied by others. Best regards Ulrich Wedig -- - Dr. Ulrich Wedig Tel. 0711/6891535 Max-Planck-Institut fuer Festkoerperforschung FAX 0711/6891502 Heisenbergstr. 1 70569 Stuttgart U.Wedig at fkf.mpg.de -
