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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