I'm sorry, but I still can't see the problem ... forc_conv_thr = 1.0d-3 is satisfied ==> conv_ions = true
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 so conv_ions.AND.(ABS( sigma(i,i) - press) * uakbar < epsp) is true, unless the program is still considering stress_xx and stress_yy (cell_dofree is not being taken into account) Pablo On Wed, Sep 2, 2009 at 1:03 PM, Paolo Giannozzi<giannozz at democritos.it> wrote: > Pablo Aguado wrote: > >> All I can say is that it seems to be converged > > "it seems" /= "it is" > >> press_conv_thr = 1.0d0 > > this is internally called "epsp" > >> total stress (Ry/bohr**3) (kbar) P= -0.84 >> -0.00001150 0.00000000 0.00000000 -1.69 0.00 0.00 >> 0.00000000 -0.00001150 0.00000000 0.00 -1.69 0.00 >> 0.00000000 0.00000000 0.00000591 0.00 0.00 0.87 > > and this is where the convergence is checked: PW/vcsmd.f90, line 212 > and following: > > DO i = 1, 3 > ! > conv_ions = conv_ions .AND. & > ( ABS( sigma(i,i) - press) * uakbar < epsp ) > ! > DO j = ( i + 1 ), 3 > conv_ions = conv_ions .AND. & > ( ABS( sigma(i,j) ) * uakbar < epsp ) > END DO > ! > END DO > > press=external pressure, sigma=stress tensor, > uakbar=atomic units to KBar conversion factor. >
