[Wien] regarding hanging of job and mBJ

[tran at theochem.tuwien.ac.at]

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 <kcbhamu85 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <Wien at 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
>
>
>