Can anyone tell me how to get the total energy from a scGW calculation?
I can't find anything in the OUTCAR and the release notes list this feature as being experimental. I urgently need to correlate some total energies with structures.
I apologise is this has been answered here before but I could not find an answer.
Total Energy from GW
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Malediction
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Total Energy from GW
Last edited by Malediction on Tue Mar 12, 2013 2:13 am, edited 1 time in total.
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Malediction
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Total Energy from GW
Anyone?
Last edited by Malediction on Sat Mar 16, 2013 6:50 am, edited 1 time in total.
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admin
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Total Energy from GW
GW approach is used to calculate energies of quasiparticles to get more realistic band gaps. Total GW energy is not calculated.
Last edited by admin on Mon Mar 18, 2013 2:22 pm, edited 1 time in total.