CP2K Open Source Molecular Dynamics

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exercises:2016_ethz_mmm:ls_scf

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exercises:2016_ethz_mmm:ls_scf [2016/05/12 11:48] – scleliaexercises:2016_ethz_mmm:ls_scf [2016/05/12 12:12] – sclelia
Line 56: Line 56:
       ! convergence for the SCF       ! convergence for the SCF
       EPS_SCF    1E-15       EPS_SCF    1E-15
-      MAX_SCF 20+      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         -0.15        MU         -0.15 
exercises/2016_ethz_mmm/ls_scf.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1