[Wien] Problems with mpi for Wien12.1

2012-08-29 Thread Paul Fons
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[Wien] Problems in convergence due to application of mBj potential

2012-08-29 Thread Luis Carlos Ogando Dacal
Dear Prof. Laurence Marks (and WIEN2k users), I would like to report my recent experience in using MSR1a with mBJ. I have a semiconductor system composed by In and P atoms that I relaxed using PBE. After that, I tried the mBJ SCF cycle using PRATT as recommended in section 4.5.9 of the WIEN

[Wien] Problems in convergence due to application of mBj potential

2012-08-29 Thread Laurence Marks
First, a reminder. Using MSR1a with mBJ is a computational experiment. It may not give reasonable results, or it might -- I do not know and I am not sure that anyone does, yet. The standard method is not to vary the atomic positions with mBJ, but this may not be optimal. One thing to check, in

[Wien] Problems in convergence due to application of mBj potential

2012-08-29 Thread Luis Carlos Ogando Dacal
Dear Prof. Laurence Marks, Let me answer you using your previous message. First, a reminder. Using MSR1a with mBJ is a computational experiment. It may not give reasonable results, or it might -- I do not know and I am not sure that anyone does, yet. The standard method is not to vary the