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exercises:2016_ethz_mmm:ls_scf

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exercises:2016_ethz_mmm:ls_scf [2016/05/12 09:00] – [Input File] scleliaexercises:2016_ethz_mmm:ls_scf [2016/05/12 11:48] sclelia
Line 55: Line 55:
       EPS_FILTER 1E-5         EPS_FILTER 1E-5  
       ! convergence for the SCF       ! convergence for the SCF
-      EPS_SCF    1E-5+      EPS_SCF    1E-15 
 +      MAX_SCF 20
       ! 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