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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 [2016/05/12 11:48] – sclelia
@@ Line 55: / Line 55: @@
       EPS_FILTER 1E-5
       ! 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
       MU         -0.15
@@ Line 77: / Line 78: @@
         DISPERSION         T
         &PARAMETER
-          PARAM_FILE_PATH  ./DFTB/scc
+          PARAM_FILE_PATH  ./dftb_params/scc
           PARAM_FILE_NAME  scc_parameter
           UFF_FORCE_FIELD  uff_table