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exercises:2016_ethz_mmm:ls_scf

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exercises:2016_ethz_mmm:ls_scf [2016/02/03 09:54] – external edit 127.0.0.1exercises:2016_ethz_mmm:ls_scf [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 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 
Line 77: Line 78:
         DISPERSION         T         DISPERSION         T
         &PARAMETER         &PARAMETER
-          PARAM_FILE_PATH  ./DFTB/scc+          PARAM_FILE_PATH  ./dftb_params/scc
           PARAM_FILE_NAME  scc_parameter           PARAM_FILE_NAME  scc_parameter
           UFF_FORCE_FIELD  uff_table           UFF_FORCE_FIELD  uff_table
exercises/2016_ethz_mmm/ls_scf.1454493256.txt.gz · Last modified: (external edit)