Dear Marcos,
Thank you for your detailed explanation. But it seems to me that
VariableCell=true calculations should give the same result as
repeating several fized cell calculations. Do you take into account
the value of stress tensor obtained in previous calculations for
deciding the direction of
Hi Yurko,
I guess the "most correct" way of doing this would be to do a search in
all phase space of the possible parameters for the cell. In other words,
you should relax atomic positions in fixed-cell calculations spanning the
function E(a,b,c,alpha,beta,gamma), where E is the total energy, and
2 matches
Mail list logo
