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Large Una energy values Date: 2020/09/25 15:50 Name: Malone Hi. What does it mean if I have Una and Ucore energies on the order of 1.0E+9 hartree? I have a system with 54 atoms in a unit cell which contains only light atoms, and it does not seem to be correct in any way, so the question is, what is probably wrong? I haven't encountered such values any earlier.

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Re: Large Una energy values ( No.1 ) Date: 2020/09/25 17:54 Name: Naoya Yamaguchi Hi, Such behaviors often appear when there are too close atoms. Regards, Naoya Yamaguchi Re: Large Una energy values ( No.2 ) Date: 2020/09/26 01:45 Name: Malone  <cloun108@gmail.com> Hi. Thank you. There were indeed atom duplicates due to a faulty output of a crystallographic program.

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