TEBEG & TEEND is only defined for MD simulations in the VASP guide.
What would be the default values for these if I don't specify them in my input file if I do a CG relaxation?
If I want to do a CG relaxation at certain temperature how would I go about doing that?
TEBEG & TEEND
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TAT
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TEBEG & TEEND
Last edited by TAT on Wed Aug 20, 2008 10:14 pm, edited 1 time in total.
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admin
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TEBEG & TEEND
T (TEBEG, TEEND) only relates to the kinetic energy of the ions in a MD run, whereas the GC algorithm uses the forces for relaxation. Please mind that T only enters in the MD, and as level broadening of the electonic strucure ("electronic T| if SIGMA>0) in VASP. Other T-effects like the excitation of phonons are not accounted for.
Last edited by admin on Tue Aug 26, 2008 11:03 am, edited 1 time in total.