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Adjust electronic configuration for Ce/Gd, used in initial guess only (#959)

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* PW_HFX: add short range interaction potentials

* Refactoring of PW HFX routine

* Adjust PP valence electron settings for Ce and Gd
This commit is contained in:
Juerg Hutter 2020-06-25 17:35:48 +02:00 • committed by GitHub
parent 0f92384798
commit 3d46332ecf
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1 changed files with 2 additions and 2 deletions
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4
data/LnPP1_POTENTIALS
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@ -30,7 +30,7 @@ La GTH-PBE-q11
0.300352697 1 -18.352319697
Ce GTH-PBE-q12
4 6 0 2
4 6 1 1
0.539004680 2 18.85114190 -0.77960224
4
0.498081460 2 1.19529290 0.62204575
@ -96,7 +96,7 @@ Eu GTH-PBE-q17
0.278525768 1 -20.949306600
Gd GTH-PBE-q18
4 6 0 8
4 6 1 7
0.517500043 2 17.556643024 -0.667762780
4
0.462629406 2 1.481423675 1.139411985