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exercises:2017_uzh_cp2k-tutorial:hybrid

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exercises:2017_uzh_cp2k-tutorial:hybrid [2017/07/12 10:13] gtocciexercises:2017_uzh_cp2k-tutorial:hybrid [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 363: Line 363:
   RUN_TYPE ENERGY   RUN_TYPE ENERGY
   ! limit the runs to 30min   ! limit the runs to 30min
-  WALLTIME 1800+  WALLTIME 1800 
   ! reduce the amount of IO   ! reduce the amount of IO
   IOLEVEL  MEDIUM    IOLEVEL  MEDIUM 
Line 379: Line 379:
  
     ! Charge and multiplicity     ! Charge and multiplicity
-    CHARGE 0 +    CHARGE 1 
-    MULTIPLICITY 1+    MULTIPLICITY 2
  
     &MGRID     &MGRID
exercises/2017_uzh_cp2k-tutorial/hybrid.1499854387.txt.gz · Last modified: 2020/08/21 10:15 (external edit)