Dear All, Is "cell_dofree" feature in &CELL completely implemented in Espresso 4.0.x? I have checked out the previous forum postings but I think that the question I have below has not been brought up before.
When I had to do my own modifications to achieve a similar goal in Espresso 3.x, I ended up changing vcsmd.f90 (to pin certain lattice consts) and in stress.f90 (to zero out some stress tensor components). In the current version everything seems to be conveniently controlled through the use if "iforceh" parameter set in input.f90. However, when I trace how it is used, I can see something similar to what I did in vcsmd.f90 and nothing in stress.f90 or any other place that deals with stresses. So what happens, as it seems to me, is that this algorithm works (i.e., keeps certain lattice consts fixed during a vc-relax run) but never finishes, even when the appropriate stress tensor components get relaxed (e.g., to zero). Since the unneeded stress tensor components (as it seems) do not get zeroed out, the ( ABS( sigma(i,j) ) * uakbar < epsp ) condition in vcsmd.f90 is never reached. Or am I missing something? Would appreciate any sage comments on this. THX, Serge -- ********************************************************* Serge M. Nakhmanson phone: (630) 252-5205 Assistant Scientist fax: (630) 252-4798 MSD-212, Rm. C-224 Argonne National Laboratory 9700 S. Cass Ave. Argonne, IL 60439 *********************************************************
