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

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

Re: [Wien] Seeking assistance to rectify missing plot with Analysis In SCF

You need to work out what the warning is from, I.e. grep :WARN *scf before anything else. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D

Re: [Wien] third-order-of-elastic-constants

Dear Amir Lot, You can follow, e.g., the recipes published in our paper: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.064101 With best wishes, David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversität Leoben Franz-Josef-Strasse 18 A-8700 Leoben

[Wien] error in LAPWdm in GGA+U approach

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] third-order-of-elastic-constants

Dear WIEN2k user,Can you guide me how i can find "third order of elastic constants" using energy approach?with best,A. lot___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] Seeking assistance to rectify missing plot with Analysis In SCF

Dear W2k users, I convey the greets to Dr.Blaha for his assistance with that I have specified the spin of Fe & other elements of BFO. The SCF has been initiated and converged after 40 cycles for the ENERGY but the notice popped up, in cycle 40ETEST: .01505000 CTEST: .0009601