Activity for supermarche
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supermarche posted a comment on discussion Elk Users
Hi Fei, this issue has already been discussed in the forum: https://sourceforge.net/p/elk/discussion/897820/thread/ae2fd149/...
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Hi Julian, total energy is variational! However, you are looking at energies computed...
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Dear Elio have a look into http://scitation.aip.org/content/aip/journal/jcp/71/4/10.1063/1.438523...
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Dear Otto, this looks like the pecularity one runs into trying to calculate compounds...
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Dear Stefano, NiO might be a metal in HF, and thus is not representable with a single...
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Dear Thomas, a few things I recognized are not optimal in your setup: you chose autokpt=.true....
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Dear Abhinav, this is, as you already discovered, an open source project. Nobody...
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Dear Abhinav, it is possible to calculate La_(0.7)Ba_(0.3)xx in three ways: (a) supercell...
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Dear Olga, just my two cents to your questions: 1) see Kay's answer. 2) This is true....
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Dear Pietro, a comparison of DFT+U total energies is compulsaroy, because spin-polarized...
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Hello Elio, I have to correct you in that point: DYN files are not irreps. They represent...
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Dear Elio, a quick hack would be: * run task 201 and remove the DYN files of the...
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Dear Elio, I was talking about both when I mentioned swidth. In order to make this...
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Dear Anton, you are correct, as far as I know, the tetrahedron method is not implemted...
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Dear Elio, the smearing width (swidth) for BZ integration is purely artificial (or...
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Dear Elio, I get the following total energies for Al: elk: -241.9208260 Ha qe: -241.9177915...
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Dear Elio, a) the total energies from Quantum Espresso (QE) depend on the pseudopotentials...
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Dear siewHy, as far as I know, this feature is not yet implemented. One has to compare...
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Dear siewHy, as far as I know, this feature is not yet implemented. One has to compare...
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Dear Elio, all-electron total energies per unit cell should be comparable if you...
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