Re: [Wien] SOC value \zeta

I'm afraid, you have to hack the code. In SRC_lapwso checkout the routines: hmsec.F (see comments at the top) and garadme.f The latter calculates the radial matrix elements in hexl, but this is a 4 dim array (hexl(0:lomax,nato,2,9)) and you have to figure out what you want. Regards Am

Re: [Wien] [WIEN2k BUG] lapw2_mpi crash with mbj, meta-GGAs (fix from mail-list hangs calculations)

Hi, I can confirm the problem, thank you very much for the report. It seems that my previous fix, posted on 18.June 23, only partially fixed the problem (probably just for one atom). Please use the attached l2main.F for all lapw2_mpi calculations with the -tau switch (mBJ or meta-GGAs).

Re: [Wien] Speeding up calculations in parallel mose

Well, we get only part of the information each time. You are using a 3x3x3 W supercell with H/He interstitials. How did you initialize the calculation ? Hopefully in the new batch type mode with a low precision (0 or 1) !! If not, then: RKMAX=5.4 seems still very big for the presumably smal