Serge Nakhmanson ha scritto: > Dear All, > > Is "cell_dofree" feature in &CELL completely implemented > in Espresso 4.0.x? Dear Serge, I can't give you a definitive answer, as I haven't really used this feature. What I can say is that it is not implemented with bfgs algorithm and even with damp I'm not really sure it is working. I tried to find a quick fix some time ago, but had to give up due to other work.
> condition in vcsmd.f90 is never reached. Or am I missing > something? > I think you are right, but it is easy to fix, change ABS( sigma(i,j) ) * uakbar to ABS( sigma(i,j) ) * iforceh(i,j) * uakbar in both places (be careful with the indexes), and it *should* work. I say "should" because I have done a few tries, but couldn't make it converge; it is probably due to my inexperience with damped dynamics. > Would appreciate any sage comments on this. > I''m not really a sage, I hope it helped bye -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/
