[Wien] LaCo03 and Exact-exchange and Hybrid functionals for correlated electrons; and so problem

0+8800io 0pf+0w I already did changes in code and recompiled as recommended here ; http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014618.html. How should I treat this error? THANKS FOR REPLY IN ADVANCE Dima Vingurt -- next part -- An HTML attachment was scrubbed

[Wien] Extraction data from bandstructure

Dear wien2k users, Can somebody explain how to find E(k) dependence, i.e. E for different k in, let say, (100) direction in BZ from the output of spaghetti. Thanks in advance. D.Vingurt. -- next part -- An HTML attachment was scrubbed... URL:

[Wien] Energy gap in PbTe

Dear wien2k users, I am performing calculations of the energy gap in PbTe. Even with spin-orbit coupling this gap comes out of the order 0.7 eV instead of 0.2eV. Do somebody have any experience and can provide me with suggestions or recommendations how to perform calculations to obtain correct

[Wien] Problem with function optimize.

Thank u for your answers, they were very helpful. Dima V. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080519/74cdf929/attachment.html

[Wien] Lapw1 error

Dear Wein2k Users: I am installing Wien version 8 on a machine: Intel Core 2 Dou Proc with Intel motherboard with operating system openSuse 10.3 x86-64, Intel Fortran compiler (ifort)10.1.008 and Intel math Kernel lib 10.0.1.014. I am finished compiling without errors, but when I started to