[Wien] Where do one find spin orbit coupling contribution matrix

Dear Users, after spin orbit calculation of MCA is finished, where can I get orbital contribution matrix to see which atoms of the system gives most of anisotropic energy. Best, T. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] gmin and gmax in case.outputd

I find a small error in case.outputd At the beginning of the file I see = gmin =4.8 gmax = 12.0 ... KVEC(27) = 00 -84.7329786 KVEC(28) =-3 -3 -74.842637 24 ... KVEC(

Re: [Wien] FFTW compiling

Thank you for your response. I'm running TiC test and after 2 SCF cycles I get an error in lapw1 Cholesky INFO = 183 'SECLR4' - POTRF (Scalapack/LAPACK) failed. I have searched through previous mailing list but I didn't quite get the solution of this problem. There was no warnings

[Wien] lapw2c tries to read an anomalous amount of data

I am presently trying 2019.4.243 Intel version on the machines that were problematic with 2018 version. Up to now, I haven't encountered problems. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at