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--- exercises:2017_uzh_cp2k-tutorial:gw [2017/07/07 15:07] – [4. Periodic GW calculations] jwilhelm
+++ exercises:2017_uzh_cp2k-tutorial:gw [2022/10/31 14:33] (current) – oschuett
@@ Line 1: / Line 1: @@
+<note warning>This text is out of date. Please use [[howto:gw | this howto]] instead.</note>
 ====== GW method for computing electronic levels ======
@@ Line 277: / Line 279: @@
   &DFT
     ! 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
     &MGRID
@@ Line 327: / Line 329: @@
           IM_TIME
           &IM_TIME
+            ! EPS_FILTER_IM_TIME should be tuned for the specific
+            ! application: the computational cost strongly
+            ! depends on EPS_FILTER
             EPS_FILTER_IM_TIME 1.0E-12
             ! for large systems, increase GROUP_SIZE_3C
@@ Line 336: / Line 341: @@
             ! to use OMP threads to prevent OOM
             GROUP_SIZE_P 1
+            ! for larger systems, MEMORY_CUT must be increased
+            ! to prevent out of memory (OOM)
+            MEMORY_CUT  1
             GW
           &END IM_TIME