[Wien] regarding hanging of job and mBJ

[Dr. K. C. Bhamu]

Dear Wien2k users,

A. Sometime my jobs are hanged without completing a scf cycle after couple
of cycle.
So, I do two things: 1. clean_lapw and re-run the scf cycle and 2. without
do a clean_lapw I simply re-run the scf cycle.
In both cases I get conversed scf.

Is there any problem with such a calculation?

B. I know the better way to run mBJ is to either first complete a
convergence with PBE or LDA and then proceed for mBJ.
my question is: If I run PBE/LDA calculation with a force minimization (and
get minimum force withing required limit) then is it also needed to run mBJ
for force minimization or we can run simply for charge and energy
convergence? I can test it but limitations of resources not permit me to do
this test.


Sincerely
Bhamu
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