Dear all:
I met a problem when I want to perform spin polarized and berry phase calculation together.
It said: spin polarized harris function is joke.
Is these two things can not be calculated together?
Or there is other mistake?
thank you.
spin polarzie and berry phase calculation can not be performed together?
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YB
spin polarzie and berry phase calculation can not be performed together?
Last edited by YB on Tue Mar 11, 2008 9:28 am, edited 1 time in total.
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admin
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spin polarzie and berry phase calculation can not be performed together?
please read the complete line in OUTCAR: you should not do spin- polarized Harris functional dynamics (IBRION/-=1) if the charge is kept constant (ICHAGR=>10). However, if you want to calculate Berry phases, you should not do dynamics anyway: you have to use CHGCAR for each, the self-consistent unpolarized and polarized lattice.
Last edited by admin on Thu Apr 10, 2008 2:09 pm, edited 1 time in total.