Re: [SIESTA-L] Vibra Problem

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

[SIESTA-L] Vibra Problem

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. H

[SIESTA-L] Anneal option

hello siesta user, I am doing some high pressure = calculations on PtN, with the options below. But it takes a lot of time ( more than 2days) still it is not finished. What can i do to get the relaxed parameters quickly MD.TypeOfRun Anneal MD.AnnealOption