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fegg7502 · #1 Post by **fegg7502** » Fri Oct 17, 2008 2:16 am

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.

#2 Post by **admin** » Mon Oct 20, 2008 1:10 pm

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 ]

fegg7502 · #3 Post by **fegg7502** » Wed Oct 22, 2008 9:34 am

Thank you for your reply. I have another question that what is the meaning of the parameter TIME in the INCAR FILE?

#4 Post by **admin** » Thu Oct 23, 2008 10:04 am

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...)