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Increasing reference potential to +4.5 to remove ghost states in Eu paw potential...EJB

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This commit is contained in:
Eric Bylaska 2020-05-25 22:38:59 -07:00
parent 1f96b5dab6
commit 92075e0332
1 changed files with 2 additions and 2 deletions
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4
src/nwpw/libraryps/paw_default/Eu
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@ -1,6 +1,7 @@
Comment:
Comment: PAW basis set generation file for Europium
Comment:
Comment: potential generated on Mon May 25 22:37:27 PDT 2020
[psp_type] 4
[cutoff] 60.0
@ -45,7 +46,7 @@ pauli
2.0
<ref_potential_matching_radius> 1.2
<ref_potential_at_zero> +1.5
<ref_potential_at_zero> +4.5
<compensation_charge_radius> 1.0
<nodal_constraint> on
<projector_method> vanderbilt
@ -57,4 +58,3 @@ pauli
2 -5.5 0 1.2 300
3 -5.5 0 1.2 300