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B-BOP again
Date: 2007/01/31 00:53
Name: Vasilii Artyukhov   <darth.vasya@mail.ru>

Dear Dr. Ozaki,

I'm trying to incorporate tight-binding parameters for Si-H interactions into B-BOP. To do this, I've modified the SetParaTB.c file (I used the parameters from Min et al., Phys. Rev. B 45, 6839 - 6843) and recompiled the program. Strangely enough, the program does not optimize the structure: after a number of cycles, it ends up stuck at some point with quite a big force still present, and nothing changes from iteration to iteration. Moreover, the output file with the final structure contains C atoms in place of all Si's and H's.

I also tried to calculate silicon systems using the original parameters. Although the relaxation was carried out to the end, the output structure still consisted of carbon atoms.

The question is, why such strange behavior? Could it be some problem with compilation? I used cygwin's blas and lapack, maybe this could be the root of the problem with relaxation, but on the other hand, everything does work with the example .dat files...
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