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MD
Posted: Fri Oct 17, 2008 2:16 am
by fegg7502
How to control the total time of the MD simulationand the heatiing rate such as 0.4K/fs?
What parameters should I set in the INCAR file?
Any reply will be appreciated.
MD
Posted: Mon Oct 20, 2008 1:10 pm
by admin
the parameter which controls the time step is POTIM (it gives the time step in fs if IBRION=0)
delta T of each step is taken from the difference TEBEG and TEEND, divided by the numberof steps (NSW).
To obtain a specific heating rate, please just use an appropriate setting of POTIM and NSW.
[ Edited Mon Oct 20 2008, 03:11PM ]
MD
Posted: Wed Oct 22, 2008 9:34 am
by fegg7502
Thank you for your reply. I have another question that what is the meaning of the parameter TIME in the INCAR FILE?
MD
Posted: Thu Oct 23, 2008 10:04 am
by admin
TIME gives the elecronic time step if you use IALGO=58, (see papers referenced in the manual) which is not recommended (... all remaining algorithms are only for experts and gamblers...)