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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The labels for the principal quantum number n in the CP2K printout are rather arbitrary counters. The n value of the first shell is retrieved from the basis set definition.
It has no importance for the calculation and therefore it could be in principle any value. The DZVP-SR MOLOPT basis set for Cs is<o:p></o:p></span></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s2">Cs</span><span class="s1"> DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">1</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">2 0 2 6 3 2 1</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">1.000865707027</span><o:p></o:p></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Try to change the first “2” in the third line to “6” to get “6s” as a first label in the printout for Cs. The n values for the following p, d, etc. orbital shells, however,
might not correspond to physically correct values for the actual chemical element. The proper values depend on the employed pseudopotential, i.e. which orbitals are core and valence orbitals. Moreover, CP2K does not impose any specific order for the orbital
shell sets. The printout routine does not take any effort to figure out which is the proper value for n, because it is not that easy to retrieve that information correctly for all possible cases without requesting additional input information just for the
printout.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Zhibo Wang <zhbwng@gmail.com><br>
<b>Date: </b>Thursday, 25 April 2024 at 21:07<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:20131] Overlap matrix format query<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">What are the column labels for the overlap matrix? I assume that the setup is [orbital number, atom number, atom type, orbital type, matrix ...] but for the orbital type the label does not seem to be n and l.
What is the number affixed before the l then?<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Overlap matrix output head for CsF:<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Courier New"">OVERLAP MATRIX<br>
<br>
1 2 3 4<br>
1 1 Cs 2s 1.632390 2.621122 1.273099 -0.000000<br>
2 1 Cs 3s 2.621122 8.007919 4.342380 0.000000<br>
3 1 Cs 4s 1.273099 4.342380 2.948680 -0.000000<br>
4 1 Cs 3py -0.000000 0.000000 -0.000000 0.966199<br>
5 1 Cs 3pz 0.000000 0.000000 -0.000000 -0.000000<br>
6 1 Cs 3px -0.000000 -0.000000 -0.000000 0.000000<br>
7 1 Cs 4py -0.000000 -0.000000 0.000000 -0.124733<br>
8 1 Cs 4pz -0.000000 0.000000 0.000000 -0.000000<br>
9 1 Cs 4px -0.000000 0.000000 0.000000 0.000000<br>
10 1 Cs 4d-2 -0.000000 0.000000 -0.000000 0.000000<br>
11 1 Cs 4d-1 -0.000000 0.000000 -0.000000 0.000000<br>
12 1 Cs 4d0 0.000000 -0.000000 0.000000 -0.000000<br>
13 1 Cs 4d+1 0.000000 0.000000 -0.000000 0.000000<br>
14 1 Cs 4d+2 0.000000 -0.000000 0.000000 0.000000<br>
<br>
15 2 F 2s 0.389074 0.899446 0.553087 0.000000<br>
16 2 F 3s 0.331211 0.719056 0.306653 0.000000<br>
17 2 F 3py 0.000000 0.000000 0.000000 -0.065002<br>
18 2 F 3pz -0.000000 0.000000 -0.000000 0.000000<br>
19 2 F 3px -0.000000 -0.000000 -0.000000 -0.000000<br>
20 2 F 4py 0.000000 0.000000 0.000000 -0.128646<br>
21 2 F 4pz -0.000000 -0.000000 -0.000000 0.000000<br>
22 2 F 4px -0.000000 -0.000000 -0.000000 -0.000000<br>
23 2 F 4d-2 -0.000000 0.000000 -0.000000 -0.000000<br>
24 2 F 4d-1 0.000000 0.000000 0.000000 0.000000<br>
25 2 F 4d0 -0.000000 -0.000000 0.000000 0.066629<br>
26 2 F 4d+1 0.000000 0.000000 0.000000 -0.000000<br>
27 2 F 4d+2 -0.000000 -0.000000 -0.000000 0.115404</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I do not believe F has 3p orbitals and no 2p orbitals nor does Cs stop at n=4.<o:p></o:p></p>
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