<div dir="ltr">Hi Juerg,<div>Thanks for your reply.</div><div>Dose it mean it's impossible to run MD simulation with B2PLYP functional?</div><div>Regards,</div><div>Huan</div><div>.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 3, 2015 at 12:08 PM, <span dir="ltr"><<a href="mailto:hut...@chem.uzh.ch" target="_blank">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>
as the output says: no gradients available for this method.<br>
Gradients are only available for MP2, not the double-hybrid methods.<br>
<br>
regards<br>
<br>
Juerg<br>
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-----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>><br>
From: <a href="mailto:huan...@mail.huji.ac.il">huan...@mail.huji.ac.il</a><br>
Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a><br>
Date: 11/02/2015 10:46PM<br>
Subject: [CP2K:7115] Error when using the B2PLYPD3 functional<br>
<div><div class="h5"><br>
Dear CP2K developers and users,<br>
I am trying to run MD simulation (using CP2K version 2.7) in NVT ensemble with B2PLYP functional (DFT-D3 dispersion corrected). <br>
After SCF convergence, however, the program reported the error as following,<br>
<br>
MP2 section -----------<br>
******************************************************************** *** 22:53:20 ERRORL2 in mp2:mp2_main processor 0 :: err=-300 No *** *** forces/gradients for the selected method.mp2.F line 232 *** ********************************************************************<br>
<br>
===== Routine Calling Stack ===== <br>
5 mp2_main 4 qs_energies_scf 3 qs_forces 2 qs_mol_dyn_low 1 CP2K<br>
<br>
The B2PLYP functional information was copied from the cp2k/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp file.<br>
I think I must lost some keywords related to MP2. <br>
Please see the attached my input and output files. <br>
<br>
Any suggestion is welcomed.<br>
Thanks a lot.<br>
Huan.<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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[attachment "nvt_H5O2_B2PLYPD3_50K.inp" removed by Jürg Hutter/at/UZH]<br>
[attachment "NVT_H5O2_B2PLYPD3_50K.out" removed by Jürg Hutter/at/UZH]<br>
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