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 4/18/2016 2:02 AM, mitra narimani wrote: 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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Apr 18, 2016 01:50, "213214...@nitt.edu" <213214...@nitt.edu> wrote: > 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 > LAPW0 END > LAPW1 END > LAPW1 END > LAPW2 END > LAPW2 END > CORE END > CORE END > MIXER END >charge in SCF NOT CONVERGED. > Is it fine to carry on with the calculations and also during the > convergence check i.e analysis, none of the plots showed > up(ENE,FER,MMTOT,MMI,) > > Note: > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054335 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054084 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054059 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054187 > > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.00061 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.00041 > > Kindly, provide me guidance in rectifying this problem with a suitable > solution ASAP. > > > Regards, > KAARTHIKEYAN S > NITT. > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 On 18 April 2016 at 09:21, wrote: > 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 MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
