source: XMLF90/src/xpath/Ba.xml @ 6

Last change on this file since 6 was 6, checked in by ymipsl, 14 years ago

Import des sources XMLF90

File size: 1.1 KB
Line 
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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