[Wien] Problems with lapw1

Dear all, I am with a problem in the lapw1. My test job TiO2 run until LAPW0 first cicle and stop with the error: LAPW0 END /opt/wien2k_08/lapw1: error while loading shared libraries: libmkl_lapack64.so: cannot open shared object file: No such file or directory ?? stop error I don?t have

[Wien] Res: positions optimizations with min_lapw and Newt.

Dear Laurence. I want to optimizar my structure with min_lapw. I read the instructions in the userguide, but is not clear because I'm new in Wien2k. I run first run_lapw -fc 1.0 and the results are OK. I make the case.inM PORT 1.0 0.25 #(PORT, NEWT, BFGS, MOLD, NOSE; tolf

[Wien] positions optimizations with min_lapw and Newt.

Dear all, I?m new in Wien2k. I want to optimizar the positions in a unit cell with 48 atoms. I want to using the option NEWT. I run_lapw -fc 1.0 . The result is Ok. Then I create the file case.inM and change the position of the atoms that I want to optimizar. I Have 3 questions that the