dear all
there are three ENERGYs in OUTCAR.
how we chose the reasonable one we need.
thanks
how to chose the energy in OUTCAR?
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dyc_2008
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how to chose the energy in OUTCAR?
Last edited by dyc_2008 on Wed Jun 08, 2011 2:51 pm, edited 1 time in total.
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juhL
how to chose the energy in OUTCAR?
as commented in many posts before i think you should take the free energy TOTEN, since you are including SIGMA into your calculation, however be aware, that the difference between free energy and energy(sigma->0) shouldn't differ much
Last edited by juhL on Wed Jun 08, 2011 4:02 pm, edited 1 time in total.