Hi ..
I have been trying to optimize the TiO2 nanotube but the forces even after 100 ionic steps are pretty large. The no. of atoms are around 60.
The calculations are done from GGA functionals.
Should I include any more tags than I am currently using:
ISTART = 0
ISMEAR = 0
SIGMA = 0.1
IBRION = 2
NSW = 200
PREC = medium
GGA = 91
ISIF = 2
EDIFF = 1E-5
Thank you.
tio2 nanotube convergence
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satish2414
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tio2 nanotube convergence
Last edited by satish2414 on Fri Jan 27, 2012 2:29 pm, edited 1 time in total.
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rezorva
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tio2 nanotube convergence
Hi,
Maybe:
EDDIFFG=1E-3, LCHARG=.FALSE. or Auto, NELMIN=4
Enjoy....
Maybe:
EDDIFFG=1E-3, LCHARG=.FALSE. or Auto, NELMIN=4
Enjoy....
Last edited by rezorva on Sat Jan 28, 2012 9:32 am, edited 1 time in total.