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Ln PP file bug fix (#1002)

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* PW_HFX: add short range interaction potentials

* Refactoring of PW HFX routine

* Lu PP fix last droped line
This commit is contained in:
Juerg Hutter 2020-07-24 11:44:20 +02:00 • committed by GitHub
parent 4a78ae49d1
commit 0fac27b758
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GPG key ID: 4AEE18F83AFDEB23
1 changed files with 7 additions and 6 deletions
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13
data/LnPP1_POTENTIALS
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@ -174,10 +174,11 @@ Yb GTH-PBE-q34
Lu GTH-PBE-q35
4 6 11 14
0.490000000 1 -8.165545656
0.490000000 1 -8.165545656
4
0.220945258 2 317.613963120 -245.012664370
227.382408876
0.252847006 2 515.381490011 -256.956789586
148.927676699
0.222838425 1 -20.524328427
0.220945258 2 317.613963120 -245.012664370
227.382408876
0.252847006 2 515.381490011 -256.956789586
148.927676699
0.222838425 1 -20.524328427
0.184835572 1 -34.437891752