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exercises:2017_uzh_cp2k-tutorial:gw

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exercises:2017_uzh_cp2k-tutorial:gw [2017/07/09 19:31]
jwilhelm [5. Cubic-scaling GW calculations]
exercises:2017_uzh_cp2k-tutorial:gw [2017/07/13 12:23]
jwilhelm
Line 277: Line 277:
   &DFT   &DFT
     ! retrieve basis set from the CP2K trunk version     ! retrieve basis set from the CP2K trunk version
-    BASIS_SET_FILE_NAME ​BASIS_def2_QZVP_ALL+    BASIS_SET_FILE_NAME ​BASIS_def2_QZVP_RI_ALL
     POTENTIAL_FILE_NAME POTENTIAL     POTENTIAL_FILE_NAME POTENTIAL
     &MGRID     &MGRID
Line 339: Line 339:
             ! to use OMP threads to prevent OOM             ! to use OMP threads to prevent OOM
             GROUP_SIZE_P 1             GROUP_SIZE_P 1
 +            ! for larger systems, MEMORY_CUT must be increased
 +            ! to prevent out of memory (OOM)
 +            MEMORY_CUT ​ 1
             GW             GW
           &END IM_TIME           &END IM_TIME
exercises/2017_uzh_cp2k-tutorial/gw.txt ยท Last modified: 2017/07/13 12:23 by jwilhelm