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

[Geoffrey Wood]

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 
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> --------------------------------------------------------------- 
>
> -----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 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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