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 <email@example.com> 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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