subject:"\[Wien\] Error in LAPWdm"

Re: [Wien] error in LAPWdm in GGA+U approach

2016-04-18 Thread Gavin Abo

You mentioned that you are using WIEN2k 13.1. Try WIEN2k 14.2 + the fixes to it described in the mailing list. See if the patched WIEN2k 14.2 fixes the problem or not. Refer to clmchange.patch and symmetso.patch at: https://github.com/gsabo/WIEN2k-Patches/blob/master/14.2/README On

[Wien] error in LAPWdm in GGA+U approach

2016-04-18 Thread mitra narimani

Hi dear Gavin abo I sent for you 3 email including case.inso and case.struct and version of wien which I run with, but you did not any reply. please help and guid me about this error ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Error in LAPWdm

2016-03-22 Thread mitra narimani

Hi dear all, I have a problem about my case in GGA+U calculations. My case is Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is in presence of spin-orbit interaction. I had an Error in lapwdm in first sycle of my calculations. I referenced to this link in mailinglist : "