source:
vendors/XMLF90/current/src/xpath/Ba.xml
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1899
Last change on this file since 1899 was 1899, checked in by flavoni, 14 years ago | |
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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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