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

[Geoffrey Wood]

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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>
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