Dear Stefano, I did "vc-relax" + "cell_dofree='z'" calculation with two input files: In the first, I constrained the position of the first atom (out of ten atoms) to remain unchanged, and in the second, I did not constrain any atom. The calculation of the first case completed successfully, but the unconstrined case stopped (after 12 scf cycles and 5 bfgs steps) with the message: ---------------------- trust_radius < trust_radius_min resetting bfgs history %%%%%%%%%%%%%%%% from bfgs : error #1 bfgs history already reset at previous step %%%%%%%%%%%%%%%%%%
How can I handle it? Bests, mahmoud > Dear Stefano, > Thank you. I followed your suggestion and it worked perfect. > Cheers, > mahmoud > > >> Dear Mahmoud Payami, >> are you specifing calc='vc-relax' in the &control namelist ? >> otherwise the code will skip the CELL part. >> I thnk that one should specify cell_dofree="z" (with z into quotation >> marks) >> >> stefano >> >> Quoting Mahmoud Payami <mpayami at aeoi.org.ir>: >> >>> Dear Eyvaz, >>> Thank you very much for "cell_dofree" switch. I looked at INPUT_PW >>> and added "cell_dofree=z" in the &CELL namelist but in the output >>> file I noticed that it is ignored with the message: >>> Warning: card &CELL ignored >>> Warning: card CELL_DOFREE=z ignored >>> >>> Am I committing a mistake in using that? >>> Bests, >>> mahmoud >>> >>> If you mean changes only along Z-direction add cell_dofree=z. For >>> ore info please have a look at INPUT_PW,txt in /Doc. >>> >>> Bests, >>> Eyvaz. >>> >>> >>> >>> >>> >>> >>> >>> ------------------------------------------------------------------------------ >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> >> >> ---------------------------------------------------------------- >> SISSA Webmail https://webmail.sissa.it/ >> Powered by Horde http://www.horde.org/ >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
