Libxc Comparison
Libxc
PBE
Hammix
Exchange-Correlation
|
|
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 |