source:
vendors/XMLF90/current/doc/Examples/xpath/Ba.xml
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Last change on this file since 1960 was 1960, 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="all-electron"> |
5 | <title>Ba all-electron calculation</title> |
6 | <symbol>Ba</symbol> |
7 | <!-- Optional elements |
8 | <set-nuclear-charge value="56.1" /> |
9 | <charged-shell radius="2.0" charge="1.0" /> |
10 | <grid scale="0.01" step="0.0012" rmax="100.0" /> |
11 | --> |
12 | <calculation relativistic="yes" spin-polarized="no" xc="ca" /> |
13 | <configuration ncore="11" nvalence="1" > |
14 | <shell n="6" l="0" occupation="2.00" /> |
15 | </configuration> |
16 | </job> |
17 | |
18 | <job type="pseudopotential-generation"> |
19 | |
20 | <!-- Note that this configuration is ionic (+2) --> |
21 | <title>Ba pseudopotential whith semicore </title> |
22 | <symbol>Ba</symbol> |
23 | <calculation relativistic="yes" spin-polarized="no" xc="ca" /> |
24 | <pseudo flavor="tm2" core-corrections="no" /> |
25 | <configuration ncore="9" nvalence="4" > |
26 | <shell n="5" l="0" occupation="2.00" rc="1.75" /> |
27 | <shell n="5" l="1" occupation="6.00" rc="2.00" /> |
28 | <shell n="5" l="2" occupation="0.00" rc="2.50" /> |
29 | <shell n="4" l="3" occupation="0.00" rc="2.50" /> |
30 | </configuration> |
31 | <analysis logder="3.0" /> |
32 | |
33 | </job> |
34 | |
35 | <job type="pseudopotential-test"> |
36 | |
37 | <title>test Ba 5s2 5p5 5d1</title> |
38 | <symbol>Ba</symbol> |
39 | <calculation relativistic="yes" spin-polarized="no" xc="ca" /> |
40 | <configuration ncore="9" nvalence="3" > |
41 | <shell n="5" l="0" occupation="2.00" /> |
42 | <shell n="5" l="1" occupation="5.00" /> |
43 | <shell n="5" l="2" occupation="1.00" /> |
44 | </configuration> |
45 | |
46 | </job> |
47 | |
48 | </atom> |
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