Libxc Comparison

Submitted by yyamamoto on Wed, 12/16/2015 - 12:18

Default (builtin PBE+Potmix)
Hammix (builtin PBE+Hammix)
Libxc (Libxc PBE+Hammix)
Atom ETOT Iter ETOT Iter ETOT Iter
H -0.499921 8 -0.499921 8 -0.499921 8
He -2.892869 8 -2.892869 8 -2.892869 8
Li -7.462002 8 -7.462002 9 -7.462002 8
Be -14.629579 10 -14.629579 9 -14.629580 9
B -24.605145 12 -24.605145 11 -24.605145 11
C -37.793361 9 -37.793361 9 -37.793361 9
N -54.535487 10 -54.535487 10 -54.535487 10
O -75.000543 14 -75.000543 14 -75.000543 14
F -99.665284 9 -99.665284 9 -99.665284 9
Ne -128.866002 8 -128.866002 8 -128.866002 8
Na -162.170520 10 -162.170520 9 -162.170520 9
Mg -199.952980 9 -199.952980 9 -199.952980 9
Al -242.229694 9 -242.229694 9 -242.229694 9
Si -289.229736 9 -289.229736 9 -289.229736 9
P -341.114237 10 -341.114237 9 -341.114237 9
S -397.944315 12 -397.944315 12 -397.944315 9
Cl -459.968906 11 -459.968906 10 -459.968906 10
Ar -527.344387 9 -527.344387 9 -527.344387 9
K -599.706980 9 -599.706980 10 -599.706980 9
Ca -677.345447 9 -677.345447 8 -677.345447 9
Sc -760.388412 18 -760.388412 19 -760.388412 18

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