<div dir="ltr">Hi Sharma,<div><br></div><div>looks like a bug. In the two calcs with the smaller system but the full basis</div><div><br></div><div><div><font size="1">- BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF: 10 -<br></font></div><div><span style="font-size: x-small;">- BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF: 01 -</span><br></div><div><br></div></div><div>the real atoms are still being used so the energies are the same.</div><div><br></div><div>Matt<br><br>On Thursday, August 16, 2018 at 8:17:01 PM UTC+1, Sharma SRK Chaitanya Yamijala wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Thanks, Prof. Hutter. I too am expecting a similar kind of output which you have mentioned. However, for some strange reason, I am getting this weird output. I am not sure what is wrong with my input. I am attaching my input, output and restart files for reproducing the error.</div><div><br></div><div>I will also try the calculations which Dr. Watkins has suggested and I will post here.</div><div><br></div><div>Thanks,<br></div><div>Sharma.<br></div></div><div><br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font size="1" color="#000000">------------------------------<wbr>------------------------------<wbr>--------<br><font face="arial, helvetica, sans-serif">SRK <b>Chaitanya</b> Sharma, Yamijala.</font></font></div><div dir="ltr"><font size="1" color="#000000"><font face="arial, helvetica, sans-serif"><a href="http://www.bmwong-group.com/group-members/" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.bmwong-group.com%2Fgroup-members%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEFT6rHNMsOwQXYAryztkcUBLC34A';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.bmwong-group.com%2Fgroup-members%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEFT6rHNMsOwQXYAryztkcUBLC34A';return true;">http://www.bmwong-group.com/<wbr>group-members/</a></font></font></div><div dir="ltr"><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Thu, Aug 16, 2018 at 4:50 AM, <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ZwIqrcjWDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi<br>
<br>
there is something wrong in your example. This is how it should be<br>
for two fragments.<br>
<br>
CP2K does 5 calculations at the given geometry:<br>
Calculation Fragment Basis<br>
1 1 0 1 0<br>
2 0 1 0 1<br>
3 1 0 1 1<br>
4 0 1 1 1<br>
5 1 1 1 1<br>
<br>
The printed 1-body energies are the ones of calculations 1 and 2<br>
2-body contribution (and BSSE correction) is (1+2)-(3+4)<br>
and total energy CP corrected is 5+BSSE correction.<br>
<br>
regards<br>
<br>
Juerg<br>
------------------------------<wbr>------------------------------<wbr>--<br>
Juerg Hutter Phone : ++41 44 635 4491<br>
Institut für Chemie C FAX : ++41 44 635 6838<br>
Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ZwIqrcjWDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a><br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
------------------------------<wbr>------------------------------<wbr>---<br>
<br>
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From: "Sharma SRK Chaitanya Yamijala" <br>
Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ZwIqrcjWDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a><br>
Date: 08/09/2018 01:17AM<br>
Subject: [CP2K:10615] Clarification for the BSSE printed energies<br>
<div><div><br>
Dear Developers,<br>
<br>
Could you please clarify the energies printed during a BSSE calculation? What do the energies of the configurations (11,10) and (11,1) correspond to?<br>
<br>
(a) I understood that for the system I am studying, (10,10), (01,01) and (11,11) configurations correspond to ZnO slab, CO and slab+CO, respectively.<br>
(b) Based on the ghost atoms printed in the output, I am assuming that (11,10) and (11,01) should correspond to Slab in entire basis and CO in entire basis, respectively.<br>
<br>
However, the energies don't convey this (I can't imagine that CO will have that much energy under complete basis set limit also). So, I believe there is something wrong in my understanding and I request you to kindly clarify?<br>
<br>
Finally, may I know how do I get the energies of CO and Slab in entire system basis using CP2K.<br>
<br>
Thanks for your support,<br>
Sincerely,<br>
Sharma.<br>
<br>
- BSSE CALCULATION FRAGMENT CONF: 10 FRAGMENT SUBCONF: 10 -<br>
Total energy: -9804.46805450031206<br>
<br>
<br>
- BSSE CALCULATION FRAGMENT CONF: 01 FRAGMENT SUBCONF: 01 -<br>
Total energy: -21.66724715167153<br>
<br>
<br>
- BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF: 10 -<br>
Total energy: -9826.17451086921392<br>
<br>
<br>
- BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF: 01 -<br>
Total energy: -9826.17451093090494<br>
<br>
<br>
- BSSE CALCULATION FRAGMENT CONF: 11 FRAGMENT SUBCONF: 11 -<br>
Total energy: -9826.17451091027942<br>
<br>
<br>
-----------------------------<wbr>------------------------------<wbr>--------------------<br>
- -<br>
- BSSE RESULTS -<br>
- -<br>
- CP-corrected Total energy: 0.039209 -<br>
- -<br>
- 1-body contribution: -9804.468055 -<br>
- 1-body contribution: -21.667247 -<br>
- -<br>
- 2-body contribution: 9826.174511 -<br>
- BSSE-free interaction energy: 9826.174511 -<br>
-----------------------------<wbr>------------------------------<wbr>--------------------<br>
<br>
Here is my input related to BSSE.<br>
<br>
&BSSE<br>
&FRAGMENT<br>
LIST 1..256<br>
&END FRAGMENT<br>
<br>
&FRAGMENT<br>
LIST 257..258<br>
&END FRAGMENT<br>
<br>
&FRAGMENT_ENERGIES<br>
&END FRAGMENT_ENERGIES<br>
&END BSSE<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>--------<br>
SRK Chaitanya Sharma, Yamijala.<br>
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</blockquote></div></div>