Re: [Wien] How to set the occupation number in Wien2k?

Dear Prof. P.Blaha, Thank you very much! Best, Bin Shao On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: In an GGA+U calculation you can manipulate case.dmatup/dn and specify occupations as you like. (Note, this will most likely also involve off-diagonal

[Wien] calculate two crystal features Simultaneously

Dear wien2k users I have search many more in mailing list for this question. but didn't got any satisfactory and helpful result for this question. My question is how can calculate two crystal features Simultaneously on four nodes that parallelized with mpi and k-point parallelization? Until this

Re: [Wien] Wien2k installation problem

Hi Shamik, your bash.rc should contain something like (please check the path on yor computer, take the real *vars.sh versions not the symbolic links) source /opt/intel/composer_xe_2013.5.192/bin/compilervars.sh intel64 source /opt/intel/composer_xe_2013.5.192/mkl/bin/mklvars.sh intel64 or

Re: [Wien] calculate two crystal features Simultaneously

What does two crystal features Simultaneously mean? Only one calculation per directory can be done. Your two calculations need to be setup and run in different directories. F. Tran On Fri, 17 Jul 2015, Mohammad Liyai wrote: Dear wien2k users I have search many more in mailing list for this