Dear WIEN2k users
I am using WIEN2k 13.1 version. I have some doubts regarding mBJ- GGA
calculation.
(i) If we include SOC for a well converged cubic system, mBJ-GGA fails
towards convergence. A crash is seen in the second iteration in the LAPW0
part. However, for simple GGA it worked fine with
Dear WIEN2k users
I am using WIEN2k 13.1 version. I have some doubts regarding mBJ- GGA
calculation.
(i) If we include SOC for a well converged cubic system, mBJ-GGA fails
towards convergence. A crash is seen in the second iteration in the LAPW0
part. However, for simple GGA it worked fine with
lo que pasa es que mandaste en doble página y yo solo veía la izquierda.
De: wien-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora
delam...@unam.mx
Enviado: domingo, 14 de junio de 2015 10:57 a. m.
Para: A Mailing
mBJ is a potential and not a functional, so it is very clumsy; Ef has to be in
the gap, and you cannot make any changes;
If you run without mBJ
runsp -so -orb
then in the mBJ run you have to run the same
runsp -so -orb
and for example you cannot change the Hubbard U value
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