In data 02 settembre 2009 alle ore 13:57:25, Pablo Aguado <paguado at gmail.com> ha scritto: > Only z is allowed to relax (cell_dofree = 'z') so: > sigma_xx & sigma_yy should be set to 0 at some point > sigma = 0.87 Kbar press_conv_thr = epsp = 1.0 Kbar > press = 0.0
I can understand your concern: you would expect that if only z can move the pressure along x and y would not be considered for convergence. I think you are right, and it should be implemented that way. In order to do that you can modify PW/vcsmd.f90 in the following way: diff -r1.36 vcsmd.f90 215c215 < ( ABS( sigma(i,i) - press) * uakbar < epsp ) --- > ( ABS( sigma(i,i) - press) * uakbar * iforceh(i,i) < > epsp ) 219c219 < ( ABS( sigma(i,j) ) * uakbar < epsp ) --- > ( ABS( sigma(i,j) ) * uakbar * iforceh(i,j) < > epsp ) i.e. adding iforceh(*,*) where necessary. Could you please test this patch? best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
