IBRION=3 bulk optimization: Difference between revisions
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To choose a proper value for the POTIM in case of a IBRION=3 bulk optimization, you first need to perform a frequency calculation, setting in the INCAR file | To choose a proper value for the POTIM in case of a IBRION=3 bulk optimization, you first need to perform a frequency calculation, setting in the INCAR file | ||
frequencies: | frequencies: | ||
IBRION = 5 # | IBRION = 5 # | ||
EDIFF = 1E-7 # | EDIFF = 1E-7 # | ||
Revision as of 11:03, 23 October 2018
To choose a proper value for the POTIM in case of a IBRION=3 bulk optimization, you first need to perform a frequency calculation, setting in the INCAR file
frequencies: IBRION = 5 # EDIFF = 1E-7 # POTIM = 0.010 # NFREE = 2 #
When this calculation converge you need to