I am doing a spin-polarized calculation with LDA+U for a 10 atom system.
To optimize the atomic postitions, I am using the settings:
EDIFF = 1e-5
EDIFFG = -1e-4
NSW = 200
ISIF = 2
IBRION = 2
However, the calculation terminates after a small number, ~20-50, of iterations while the largest magnitude total force on an atom is larger than 1e-4 eV/Angstrom. For example, it may quit after 24 iterations while the force on a given atom is -0.03 eV/Angstrom. My understanding, based on the manual, is that this calculation should not stop until the absolute value of the largest force is smaller than 1e-4 eV/Angstrom.
Please could you help explain, why might the calculation be stopping before EDIFFG is reached?
Thanks for your help,
AH
Calculation ends before EDIFFG is reached
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Calculation ends before EDIFFG is reached
Last edited by ajhatt on Wed Jul 11, 2007 5:17 pm, edited 1 time in total.
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Calculation ends before EDIFFG is reached
did you use selective dynamics? If so, the forces on the atoms which are kept fixed are not considererd when checking the convergence
Last edited by admin on Tue Jul 31, 2007 8:59 am, edited 1 time in total.
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Calculation ends before EDIFFG is reached
Thank you for your response.
No, I didn't use selective dynamics.
No, I didn't use selective dynamics.
Last edited by ajhatt on Tue Aug 14, 2007 4:46 pm, edited 1 time in total.
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Calculation ends before EDIFFG is reached
Is there any other information I could give you about my problem that might help suggest an answer?
Also, does anyone else have this problem?
Also, does anyone else have this problem?
Last edited by ajhatt on Mon Sep 03, 2007 9:59 pm, edited 1 time in total.