source:
vendors/XMLF90/current/src/xpath/Ba.xml
@
1967
| Last change on this file since 1967 was 1967, checked in by flavoni, 14 years ago | |
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| File size: 1.1 KB | |
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| 1 | <?xml version="1.0"?> |
| 2 | <atom version="0.1"> |
| 3 | |
| 4 | <job type="pseudopotential-generation"> |
| 5 | |
| 6 | <!-- Note that this configuration is ionic (+2) --> |
| 7 | <title>pg Ba with 5s as semicore, 5p in valence -- soft Vf </title> |
| 8 | <symbol>Ba</symbol> |
| 9 | <pseudo flavor="tm2" core-corrections="no" /> |
| 10 | <calculation relativistic="yes" spin-polarized="no" xc="ca" /> |
| 11 | <configuration ncore="9" nvalence="4" > |
| 12 | <shell n="5" l="0" occupation="2.00" rc="1.75" /> |
| 13 | <shell n="5" l="1" occupation="6.00" rc="2.00" /> |
| 14 | <shell n="5" l="2" occupation="0.00" rc="2.50" /> |
| 15 | <shell n="4" l="3" occupation="0.00" rc="2.50" /> |
| 16 | </configuration> |
| 17 | <analysis logder="3.0" /> |
| 18 | |
| 19 | </job> |
| 20 | <job type="pseudopotential-test"> |
| 21 | |
| 22 | <!-- Note that this configuration is ionic (+2) --> |
| 23 | <title>test Ba </title> |
| 24 | <symbol>Ba</symbol> |
| 25 | <calculation relativistic="yes" spin-polarized="no" xc="ca" /> |
| 26 | <configuration ncore="9" nvalence="4" > |
| 27 | <shell n="5" l="0" occupation="2.00" /> |
| 28 | <shell n="5" l="1" occupation="5.00" /> |
| 29 | <shell n="5" l="2" occupation="1.00" /> |
| 30 | <shell n="4" l="3" occupation="0.00" /> |
| 31 | </configuration> |
| 32 | |
| 33 | </job> |
| 34 | </atom> |
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