Hi,

At which point is such a calculation hanging? When lapw0 is running?
Beside this, I don't think that there is a problem with a calculation if
finally you could converge it.

After force minimization with LDA or PBE, then do the mBJ calculation
without -fc. -fc is necessary if you do geometry optimization, which you
can not do with mBJ.

F. Tran

On Tuesday 2016-10-25 04:55, Dr. K. C. Bhamu wrote:

Date: Tue, 25 Oct 2016 04:55:23
From: Dr. K. C. Bhamu <kcbham...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] regarding hanging of job and mBJ

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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