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