My "semi-empirical" suggestion is to restart with ion_dynamics='damp' and see if the problem persist. Maybe you can do a few steps of damped dynamics and then restart again with BFGS. Probably this will not solve your problem, but you can give a try ;-)
HTH GS PS: you should chose better the subject of your posts next time... Julen Ibanez Azpiroz wrote: > Hello > > I am trying to relax a system with unit cell made of 24 silicon atoms > and 2 talium atoms, one in each edge. I wish the system to be a surface, > so the unit cell has vacuum between the talium atoms so that they do not > "see" each other. I tried to relax it following the Example03 of Quantum > Espresso which is a surface of "al001". In the example there are two > methods, I followed the first one, the one of the "bfgs" method. When I > use Scalar_Relativistic pseudopotentials (for both atoms) it is Ok, > after some trials the system relaxes. However, when I use Relativistic > pseudopotentials (for both atoms) the system cannot relax, after many > trials the system repeats the atomic configuration and stops. I have > tried both, to let all the atoms move and to let move just a few of the > surface, keeping the other fixed, but it does not work anyway. The most > I can get is that the force in every atom is smaller than 0.01Ry/au. > Both pseudopotentials work allright in simpler models. I would > appreciate any suggestion. Thank you very much > > Julen > > UPV/EHU, Fisica de la Matertia Condensada > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
