[CP2K:5563] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jul 28 14:44:43 UTC 2014


Are you running GPW or GAPW? With that cutoff one never knows.

M06L might be another good test.

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: cp... at googlegroups.com
From: Geoffrey Wood 
Sent by: cp... at googlegroups.com
Date: 07/28/2014 03:27PM
Subject: Re: [CP2K:5563] Re: Geometry optimization  by using LIBXC caused no SCF iteration with error NaN

Thanks for everyone's comments. I discovered that part of the problem I was having was an error in my "arch" file. With that fixed I have compiled and linked CP2K (SVN 14141) libint (1.1.4) and libxc (2.1.0) and tested the XC libraries.  These are the results:
    O   0.000000    0.000000   -0.065587
    H   0.000000   -0.757136    0.520545
    H   0.000000    0.757136    0.520545
    &KIND H
      BASIS_SET 6-31Gxx
    &KIND O
      BASIS_SET 6-31Gxx

XC_HYB_GGA_XC_PBEH (+25% HF x),  CP2k:  -76.33577878183063  another popular QM code:  -76.3357457
XC_HYB_GGA_XC_B3LYP (+20% HF x), CP2k: -76.41801937267151  another popular QM code: -76.4180549
XC_MGGA_C_M06 (+27% HF x), CP2K: -70.00722600780877
XC_MGGA_X_M06 (+27% HF x) CP2K: -76.02248099520743
XC_MGGA_X_M06 XC_MGGA_C_M06 (+27% HF x): CP2K:  -76.42254621238931  another popular QM code: -76.3842635
XC_HYB_MGGA_XC_M06 (+27% HF x): CP2K (crashes on SCF)
XC_HYB_MGGA_XC_M06 (no HF x included): CP2K (crashes on SCF)
So there still seems to be some problems with M06. I.e. the hybrid-meta XC doesn't seem to work and trying to combine the X and C parts together gives the incorrect energy.  Thoughts?

On Friday, July 25, 2014 8:22:08 AM UTC-4, Geoffrey Wood wrote:
Hi Matthias and Michael..
Thanks for your comments. I have previously run cp2k 2.5.1 with libint 1.1.5 and tested it without any problems i.e. correct energies, gradients 2nd derivatives, BOMD using GGAs, hyrbrid GGAs, with and without libxc.  It is only with the current trunk that I'm running into problems.  I will re-link with libint 1.1.4 and provide feedback.
Thanks again.

On Thursday, July 24, 2014 10:58:59 AM UTC-4, Michael wrote:On Thu, Jul 24, 2014 at 07:43:03AM -0700, Matthias Krack wrote: 
> you write that you compiled libint v1.1.5, but CP2K is only validated for  
> libint v1.1.4. 
As a data point, Debian/Ubuntu ships libint-1.1.4 and we have not seen 
any problems with that, including building cp2k-2.5.1 against it.   
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