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 | To choose a proper value for the POTIM in case of a IBRION=3 bulk optimization | ||
1. You first need to perform a frequency calculation, setting in the INCAR file | |||
frequencies: | frequencies: | ||
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NFREE = 2 # | NFREE = 2 # | ||
When this calculation converge you need to | '''PLEASE NOTE''': just the degrees of freedom of the investigated bonds must be relaxed. | ||
2. When this calculation converge, based on the POSCAR and OUTCAR of the frequencies calculation, you need to execute | |||
getdimer POSCAR OUTCAR POSCAR | |||
which will generate a ''eigenvectors.dat'' file, presenting the following format | |||
Info: 0 | |||
Eigenvalues | |||
-31.491683333336404 -29.378686935390292 -14.997850470930652 -9.6057143126896563 -5.4292953596452289 -1.6881155935524064 -1.3100285123688000 -1.1825456664410310 -0.59115181564548613 | |||
3. | |||
Revision as of 11:09, 23 October 2018
To choose a proper value for the POTIM in case of a IBRION=3 bulk optimization
1. You first need to perform a frequency calculation, setting in the INCAR file
frequencies: IBRION = 5 # EDIFF = 1E-7 # POTIM = 0.010 # NFREE = 2 #
PLEASE NOTE: just the degrees of freedom of the investigated bonds must be relaxed.
2. When this calculation converge, based on the POSCAR and OUTCAR of the frequencies calculation, you need to execute
getdimer POSCAR OUTCAR POSCAR
which will generate a eigenvectors.dat file, presenting the following format
Info: 0 Eigenvalues -31.491683333336404 -29.378686935390292 -14.997850470930652 -9.6057143126896563 -5.4292953596452289 -1.6881155935524064 -1.3100285123688000 -1.1825456664410310 -0.59115181564548613
3.