Last change
on this file since 2194 was
6,
checked in by ymipsl, 16 years ago
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Import des sources XMLF90
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File size:
1.1 KB
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Rev | Line | |
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[6] | 1 | <?xml version="1.0"?> |
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| 2 | <atom version="0.1"> |
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| 3 | |
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| 4 | <job type="pseudopotential-generation"> |
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| 5 | |
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| 6 | <!-- Note that this configuration is ionic (+2) --> |
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| 7 | <title>pg Ba with 5s as semicore, 5p in valence -- soft Vf </title> |
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| 8 | <symbol>Ba</symbol> |
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| 9 | <pseudo flavor="tm2" core-corrections="no" /> |
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| 10 | <calculation relativistic="yes" spin-polarized="no" xc="ca" /> |
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| 11 | <configuration ncore="9" nvalence="4" > |
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| 12 | <shell n="5" l="0" occupation="2.00" rc="1.75" /> |
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| 13 | <shell n="5" l="1" occupation="6.00" rc="2.00" /> |
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| 14 | <shell n="5" l="2" occupation="0.00" rc="2.50" /> |
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| 15 | <shell n="4" l="3" occupation="0.00" rc="2.50" /> |
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| 16 | </configuration> |
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| 17 | <analysis logder="3.0" /> |
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| 18 | |
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| 19 | </job> |
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| 20 | <job type="pseudopotential-test"> |
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| 21 | |
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| 22 | <!-- Note that this configuration is ionic (+2) --> |
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| 23 | <title>test Ba </title> |
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| 24 | <symbol>Ba</symbol> |
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| 25 | <calculation relativistic="yes" spin-polarized="no" xc="ca" /> |
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| 26 | <configuration ncore="9" nvalence="4" > |
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| 27 | <shell n="5" l="0" occupation="2.00" /> |
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| 28 | <shell n="5" l="1" occupation="5.00" /> |
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| 29 | <shell n="5" l="2" occupation="1.00" /> |
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| 30 | <shell n="4" l="3" occupation="0.00" /> |
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| 31 | </configuration> |
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| 32 | |
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| 33 | </job> |
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| 34 | </atom> |
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