Dear Gavin,
Are you sure that after changing the space group of material it will not
effect the phonon calculation.
because after changing the space group of crystal structure all the atom
position changes and calculate forces on that atoms will not be same as the
previous one space group.
I have v
Take NaCl for example.
Its cubic unit cell (alpha = beta = gamma = 90 deg) has space group 225,
a lattice constant (a = b = c) of about 5.6 ang, and two nonequivalent
positions (Cl: 0, 0, 0; Na: 0.5, 0.5, 0.5) [
http://www.ilpi.com/inorganic/structures/nacl/ ].
First, do it the wrong way usi
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