Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

I just did a crude calculation with only 1 k-point. initso (with all defaults only) and then run -i 1 -so No problem. Somewhere these eigenvalues at -7 and more Ry must come from. The scf1 (output1 files show as expected the lowest eigenvalues around -4 Ry

[Wien] wien2k parallel, lapw crashed

hi, Please help me to understand what could be the reason for lapw crash. snapshot is attached with this mail. thanks, A Kumar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] O2 in triplet state?

Thanks Sir for the detailed reply, Let me do a set of calculation according to your suggestions. Get back to you soon with results. Regards Chin S. On Tuesday, 24 April, 2018, 11:22:55 AM IST, Peter Blaha wrote: I do not find much sense in the data you