source: XMLF90/doc/Examples/xpath/Ba.xml @ 6

Last change on this file since 6 was 6, checked in by ymipsl, 13 years ago

Import des sources XMLF90

File size: 1.5 KB
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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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