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- ISMEAR = 0; SIGMA = 0.1; ICORELEVEL = 2 CLNT = 1 CLN = 1 CLL = 0 CLZ = 1.0 CH_LSPEC = .TRUE. CH_SIGMA = 0.5 NBANDS = 300 LREAL = A To promote a core electron...14 KB (2,122 words) - 15:30, 15 April 2022
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