macheda.franc at gmail.com
Mon May 30 12:49:31 CEST 2016
I need a little help about cell_dofree type optimization. This is part of
my input :
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
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,
Graduating student at Pisa University
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users