Dear Prof. Dr. Blaha and WIEN2k users,
I've been using Wien2k since 4 months. I am a physics master's student,
calculating the magnetic and thermoelectric properties of quaternary
Heusler compounds. I have a question,
Energy and charge converged with PBEsol but not with PBEsol-mbj potential .
Xc potential : PBEsol - mbj
cc: 0.0001
ec: 0.00001
kmesh:20,20,20
Below I am sharing the results got after 100, 150 and 200 iterations.
cycle 100 <>(Sat Apr 22 21:59:29 +03 2023) >(1/99 to go)
:ENERGY convergence: 0 0.00001 .0001018050000000
:CHARGE convergence: 0 0.0001 .0079100
> energy in SCF NOT CONVERGED
> stop
cycle 150 <>(Sat Apr 22 23:24:49 +03 2023) >(1/49 to go)
:ENERGY convergence: 1 0.00001 .0000068950000000
:CHARGE convergence: 0 0.0001 .0032008
> charge in SCF NOT CONVERGED
> stop
cyle 200 <>(Sun Apr 23 00:47:57 +03 2023) >(1/98 to go)
:ENERGY convergence: 1 0.00001 .0000027900000000
:CHARGE convergence: 0 0.0001 .0021041
> charge in SCF NOT CONVERGED
> stop
What should I do to get convergence? Please give your valuable suggestions
BestRegards,
Hülya
_______________________________________________
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
