[Wien] problem with local rotation matrices in bcc Fe

2017-12-19 Thread Jaroslav Hamrle
Dear collegues, we have problem ragarding local rotation matrix, which we encountered when calculatingĀ  electronic structure of bcc Fe (spin-polarized + spin-orbit) for different magnetization directions. We have calculated electronic structure of bcc Fe as suggested by Prof. Blaha, using

[Wien] issue in getting parameters from tetragonal optimization

2017-12-19 Thread Dr. K. C. Bhamu
Dear Users, I have optimized a doped AFM structure with option 8 [VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices)]. all process went okay, but I am not able to get the lattice parameters. Please help me to get the optimized parameters. Let me know it any additional information is