I cannot see the images, but from :ene and :dis it seems that you are
pretty well converged for a metal. It is not uncommon that one cannot
converge a metal to arbitrary values.
Check the band ranges around EF (:BAND) to see if you get "nearly" an
insulator or a clear metal and plot the band s
Dear Prof. Dr. Blaha and Prof. Dr. Marks,
Thank you for your valuable solutions,
I'm using WIEN2k 21 version,
In 200 iterations, Grep :GAP case.scf, it is all 0 value.
in inm_tau file;
0.40mixing FACTOR for BROYD/PRATT scheme
grep :DIS values are oscillating as you can see below it's
The files are probably correct.
The statement: "I get lapw1 error"
is not enough. Nobody can help with such a statement.
We need more details.
Am 02.05.2023 um 08:01 schrieb Murat Aycibin:
Dear Wien2k User
I like to perform supercell calculation with DFT+U. I have built
supercell of CuO and
3 matches
Mail list logo