Hi everybody, I need a little help about cell_dofree type optimization. This is part of my input :
ATOMIC_POSITIONS crystal Ge 0.00E+00 0.50E+00 0.75E+00 0 0 0 Ge 0.50E+00 0.00E+00 0.25E+00 0 0 0 Ge 0.00E+00 0.00E+00 0.00E+00 0 0 0 Ge 0.50E+00 0.50E+00 0.50E+00 0 0 0 CELL_PARAMETERS angstrom 2.825 2.825 0.0 2.6 2.6 0.0 0.0 0.0 5.65 Now, i've seen all the cell_dofree options but I would like to make a vc-relax such that THE ENTIRE v_2 lattice vector is kept fixed whereas the other two vectors are free to move, and I've not found it possible by cell_dofree (only to fix the components can be choosen). I know that a possible solution is to rotate the crystal and then use cell_dofree on the cartesian components, but I would prefer to find a direct solution, if possible, because otherwise I would have to change a lot of other inputs. Thank you in advance, Francesco Macheda Graduating student at Pisa University
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