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--- exercises:2017_uzh_cp2k-tutorial:hybrid [2017/07/12 08:02] – gtocci
+++ exercises:2017_uzh_cp2k-tutorial:hybrid [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 31: / Line 31: @@
    ! various runtypes (energy, geo_opt, etc.) available.
    RUN_TYPE ENERGY
-   ! limit the runs to 5min
+   ! amount of information printed to output
-   WALLTIME 1800
-   ! reduce the amount of IO
    IOLEVEL  MEDIUM
 &END GLOBAL
@@ Line 88: / Line 86: @@
          SCF_GUESS ATOMIC ! can be used to RESTART an interrupted calculation
          MAX_SCF 30
-         EPS_SCF 1.0E-6 ! accuracy of the SCF procedure typically 1.0E-6 - 1.0E-7
+         EPS_SCF 1.0E-6 ! accuracy of the SCF procedure, for OT typically 1.0E-6 - 1.0E-7, for diagonalization may have to be smaller
          &OT
             ! an accurate preconditioner suitable also for larger systems
@@ Line 188: / Line 186: @@
           ! important parameter to get stable HFX calcs (contributions to hfx smaller than EPS_SCHWARZ are not considered)
           EPS_SCHWARZ 1.0E-6
-          ! needs a good (GGA) initial guess (screening on density matrix elements)
+          ! needs a good (GGA) initial guess
+          ! screening on the product between maximum of density matrix elements and ERI
           SCREEN_ON_INITIAL_P TRUE
         &END
@@ Line 364: / Line 363: @@
   RUN_TYPE ENERGY
   ! limit the runs to 30min
   WALLTIME 1800
   ! reduce the amount of IO
   IOLEVEL  MEDIUM
@@ Line 380: / Line 379: @@
     ! Charge and multiplicity
-    CHARGE 0
+    CHARGE 1
-    MULTIPLICITY 1
+    MULTIPLICITY 2
     &MGRID