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exercises:2017_uzh_cp2k-tutorial:gw [2017/07/09 19:31] – [5. Cubic-scaling GW calculations] jwilhelmexercises:2017_uzh_cp2k-tutorial:gw [2022/10/31 14:33] (current) – oschuett
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 +<note warning>This text is out of date. Please use [[howto:gw | this howto]] instead.</note>
 +
 ====== GW method for computing electronic levels ====== ====== GW method for computing electronic levels ======
  
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   &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 341:
             ! 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
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