[Wien] GaAs: error SCF!!

You misunderstood something: GaAs does not have inversion symmetry, thus one must run the 1c/2c Usually this is triggered automtically during init_lapw and it should create case.in1c and case.in2c The presence of these files AND the absence of case.in1 !!! trigggers the use of the proper

[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

Hi, I'm trying to re-install wien2k_10.1 in the recent Ubuntu 10.04 LTS + ifort 12.0 + mkl 10.3 ... The last version of Wien2k 10.1 seems only ready for ifort 11.1 +mkl. Has anyone knows the flags for wien2k configuration with ifort 12.0 + mkl 10.3? Sincerely, Cesar de la Fuente.

[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

Dear Cesar de la Fuente, Just use the linking flags provided by the online Intel MKL Linking advisor at http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor For flags to BLAS and LAPACK, select None for cluster library and use the flags suggested there. If you use parallel mode