[CP2K:5553] Re: Geometry optimization by using LIBXC caused no SCF iteration with error NaN

Geoffrey Wood ge.f... at gmail.com
Mon Jul 28 13:29:03 UTC 2014

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* <CP at K> (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.
> 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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