[Wien] I donot init this structure, how I do it?

Dear wien2k users, The structure of Al has been not inited in wien2k. Please help me. Thanks in advance for help. Best wish! Tuo Cai -- ▲▲▲ Tuo Cai （Ph.D. candidate 2011） Materials Fatigue and Fracture Division, Shenyang National Laboratory for Materials Science, In

Re: [Wien] berryphase

Dear Shahrbano, it's good to hear that everything worked with the fresh install. I am also interested to trace the origin of your previous problems, but I cannot reproduce the error. If you still have an access to the previous installation and can reproduce both correct and incorrect results,

[Wien] EXAFS

Dear Prof Blaha, and Wien2K users, I am using WIEN_13.1 to calculate x-ray absorption spectra for a metallic system. I plotted K-edge spectra for Mn in my material in the Near-edge region (-10 eV to 30 eV) [ i.e. XANES]. My question is can I extend this to few hundre

Re: [Wien] Problem with wien2k 13.1 parallel for Slurm+intel mpi

Dear Prof. Blaha, dear Prof. Marks, thanks a lot for help, the files case.output or case.scf0 were correct, the density in scf0 was reasonable. I have changed the blacs library and recompiled all mpi-programs, now it works well. Here are my compilation options from the file OPTIONS (Slurm