SOF-7108: support GBRV PBESol pseudopotentials in QE

Exabyte-io · Nov 15, 2023 · f064b4e · f064b4e
1 parent cc9c4ac
commit f064b4e
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diff --git a/assets/models/gga.yml b/assets/models/gga.yml
@@ -4,6 +4,7 @@ ggaConfigs: !combine
     template: 'DFT {{categories.subtype | upper }} {{ parameters.functional }}{{ "-" + parameters.dispersionCorrection if parameters.dispersionCorrection }}{{ "+" + parameters.hubbardType if parameters.hubbardType}}{{ " (SOC)" if parameters.spinOrbitCoupling }}{{ " (" + parameters.spinPolarization + ")" if parameters.spinPolarization }}'
     substitutions:
       pbe: PBE
+      pbesol: PBESOL
       dft-d3: D3
       u: U
   forEach: