Dear everyone,
I want to excute MD on Born-Oppenheimer surface.
But I don't know how to excute in VASP.
Is it possible?
As I saw in Hands on tutorial course on VASP,
MAXMIX is related maybe.
If you know, please inform.
MD on Born-Oppenheimer surface
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itomasa
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MD on Born-Oppenheimer surface
Last edited by itomasa on Tue Dec 06, 2005 8:58 am, edited 1 time in total.
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MD on Born-Oppenheimer surface
the relevant input parameters which you have to set are
IBRION = 0 (default if NSW is not 0 or 1)
NSW number of steps
ISYM = 0
POTIM (time step of motion of the ions)
SMASS (please choose according to the online-handbook,
http://cms.mpi.univie.ac.at/CMSPage/main)
NELMIN (minimum # of electronic steps after each ionic step)
MAXMIX = 50 (keep dielectric function between ionic steps)
(TEBEG (and TEEND)) (initial (and final) T)
LREAL = A (real space projection, to speed up)
IBRION = 0 (default if NSW is not 0 or 1)
NSW number of steps
ISYM = 0
POTIM (time step of motion of the ions)
SMASS (please choose according to the online-handbook,
http://cms.mpi.univie.ac.at/CMSPage/main)
NELMIN (minimum # of electronic steps after each ionic step)
MAXMIX = 50 (keep dielectric function between ionic steps)
(TEBEG (and TEEND)) (initial (and final) T)
LREAL = A (real space projection, to speed up)
Last edited by admin on Tue Dec 06, 2005 11:13 am, edited 1 time in total.