[CP2K:5567] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN
Geoffrey Wood
ge.f... at gmail.com
Tue Jul 29 12:11:32 UTC 2014
Hi Juerg,
Thanks, I didn't realize this was a known bug. This makes the comparisons
I was trying to make difficult, as GPW does not handle all-electron
calculations. Do you have any suggestions to get around this?
Cheers, Geoff.
On Tuesday, July 29, 2014 3:16:38 AM UTC-4, jgh wrote:
> Hi
>
> so this is the GAPW bug for meta-functionals. As I have mentioned
> before, there is an inconsistency in the way the kinetic energy density
> is handled in the GAPW one-center terms.
>
> regards
>
> Juerg
> --------------------------------------------------------------
> 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
> <javascript:>
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <javascript:> wrote: -----
> To: cp... at googlegroups.com <javascript:>
> From: Geoffrey Wood
> Sent by: cp... at googlegroups.com <javascript:>
> Date: 07/28/2014 10:43PM
> Subject: Re: [CP2K:5567] Re: Geometry optimization by using LIBXC caused
> no SCF iteration with error NaN
>
> I ran some others these are the results:
>
> Key Words %HF CP2K G09 diff (kJ/mol)
> XC_GGA_XC_HCTH_407 0 -76.40895 -76.40918 -0.6
> XC_HYB_GGA_XC_B97_1 0.21 -76.39399 -76.39374 0.7
> XC_MGGA_C_M06_L 0 -67.68914 XC_MGGA_X_M06_L
> 0 -76.04416 XC_MGGA_C_M06_L XC_MGGA_X_M06_L 0
> -76.43029 -76.41007 53.1 XC_HYB_MGGA_XC_MPWB1K 0.44
> SCF crash -76.38142
>
>
> The MGGA seems to be causing the problems.
>
>
> Thanks, Geoff.
>
>
>
> On Monday, July 28, 2014 11:59:38 AM UTC-4, Geoffrey Wood wrote:
>
> Hello
>
> I am using GAPW and the cutoff is 1000 (not 10000, sorry for the error).
> I used such a large cutoff because I was testing the convergence behavior
> of the energy wrt cutoff (I tried 200, 400, 800, 1000 and 4000) in the end
> I reported the 1000 numbers above as it seemed to give convergence to
> ~10^-5 Hartree, At this level the difference between the B3LYP and PBE0
> energies between the two programs is very small. Knowing that GAPW is a
> different approximation to using the Gaussian basis sets this difference is
> to be expected (as reported in the original paper). Using the same settings
> the difference between the M06 energies seems to be rather large, which is
> the concern I have. ll try the M06L functional and provide feedback.
>
> Thanks, Geoff.
>
>
>
>
>
>
>
> On Monday, July 28, 2014 10:44:49 AM UTC-4, jgh wrote:Hi
>
> Are you running GPW or GAPW? With that cutoff one never knows.
>
> M06L might be another good test.
>
> Juerg
> --------------------------------------------------------------
> 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
>
> Hello-
>
> 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:
>
> system:
> CUTOFF=10000
>
> 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
> POTENTIAL ALL
> &END KIND
> &KIND O
> BASIS_SET 6-31Gxx
> POTENTIAL ALL
> &END KIND
>
>
> 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?
>
> Geoff
>
>
>
> 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.
>
> Geoff.
>
>
>
> 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.
>
> Michael
>
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