Dear all
I want to know which total energy is exact in the OUTCAR of scf and nscf ? In my results,the total energy in nscf is lower than scf , which I should select ?
total energy in scf and nscf
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wangqj1
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total energy in scf and nscf
Last edited by wangqj1 on Sat Sep 04, 2010 12:07 pm, edited 1 time in total.
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wangqj1
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total energy in scf and nscf
:p
Last edited by wangqj1 on Sun Sep 05, 2010 12:35 am, edited 1 time in total.
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wangqj1
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total energy in scf and nscf
:p
Last edited by wangqj1 on Sun Sep 05, 2010 12:35 am, edited 1 time in total.
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zoowe
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total energy in scf and nscf
what does the letter N in nscf stand for?
Last edited by zoowe on Thu Sep 09, 2010 6:02 pm, edited 1 time in total.
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cenwanglai
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total energy in scf and nscf
Non self consistent field
Last edited by cenwanglai on Tue Sep 21, 2010 5:00 am, edited 1 time in total.
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cenwanglai
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total energy in scf and nscf
scf energy is what you needed.
if ISMEAR = -5, grep "TOTEN" OUTCAR
else, grep energy withou entropy OUTCAR
if ISMEAR = -5, grep "TOTEN" OUTCAR
else, grep energy withou entropy OUTCAR
Last edited by cenwanglai on Tue Sep 21, 2010 6:53 am, edited 1 time in total.