On Fri, 28 Jul 2006, bipul rakshit wrote: | hello seista user, | I am doing phonon dispersion calculation of PtN (ZB) with the help of Vibra, | with a mesh cutoff 250 Ry, and monsk_pack=12x12x12 | and | super_cell 1 | super_cell 1 | super_cell 1 | | But it iwill taking too much time ( in days) to complete the full calculation. | How i reduce the computational time???
Bipul: THINK about whether you REALLY need phonon dispersions in the WHOLE Brilluoin zone of your cubic(?) system (that makes you to calculate 27* unit cell, but super_cell = 1 is probably too small anyway to get a good falldown of the force constants with distance), or just in one direction. If you really do, get a bigger computer, or be patient. Another speed factor: k-mesh 12*12*12 seems to be an overkill, but you certainly tested it in advance that you need that much? Andrei Postnikov
