[CP2K:7115] Error when using the B2PLYPD3 functional

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Nov 3 10:08:23 UTC 2015


as the output says: no gradients available for this method.
Gradients are only available for MP2, not the double-hybrid methods.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: huan... at mail.huji.ac.il
Sent by: cp... at googlegroups.com
Date: 11/02/2015 10:46PM
Subject: [CP2K:7115] Error when using the B2PLYPD3 functional

Dear CP2K developers and users,
I am trying to run MD simulation (using CP2K version 2.7) in NVT ensemble with B2PLYP functional (DFT-D3 dispersion corrected). 
After SCF convergence, however, the program reported the error as following,

 MP2 section -----------
 ******************************************************************** *** 22:53:20 ERRORL2 in mp2:mp2_main processor 0  :: err=-300 No *** *** forces/gradients for the selected method.mp2.F line 232      *** ********************************************************************

 ===== Routine Calling Stack ===== 
            5 mp2_main            4 qs_energies_scf            3 qs_forces            2 qs_mol_dyn_low            1 CP2K

The B2PLYP functional information was copied from the cp2k/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp file.
I think I must lost some keywords related to MP2. 
Please see the attached my input and output files. 

Any suggestion is welcomed.
Thanks a lot.


You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at http://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.

[attachment "nvt_H5O2_B2PLYPD3_50K.inp" removed by Jürg Hutter/at/UZH]
[attachment "NVT_H5O2_B2PLYPD3_50K.out" removed by Jürg Hutter/at/UZH]

More information about the CP2K-user mailing list