exercises:2016_ethz_mmm:ls_scf
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This shows you the differences between two versions of the page.
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exercises:2016_ethz_mmm:ls_scf [2016/02/03 09:54] – external edit 127.0.0.1 | exercises:2016_ethz_mmm:ls_scf [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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EPS_FILTER 1E-5 | EPS_FILTER 1E-5 | ||
! convergence for the SCF | ! convergence for the SCF | ||
- | EPS_SCF | + | EPS_SCF |
+ | MAX_SCF 30 | ||
! chemical potential, an energy from within in the HOMO-LUMO gap | ! chemical potential, an energy from within in the HOMO-LUMO gap | ||
MU | MU | ||
Line 77: | Line 78: | ||
DISPERSION | DISPERSION | ||
& | & | ||
- | PARAM_FILE_PATH | + | PARAM_FILE_PATH |
PARAM_FILE_NAME | PARAM_FILE_NAME | ||
UFF_FORCE_FIELD | UFF_FORCE_FIELD |
exercises/2016_ethz_mmm/ls_scf.1454493256.txt.gz · Last modified: 2020/08/21 10:15 (external edit)