[CP2K:5058] Re: Implementing new functionals

[August Melcher]

Right now I'm getting the error message below

*****************************************************************************
 *** 13:34:28 ERRORL2 in input_enumeration_types:enum_c2i :: invalid value 
***
 *** for enumeration:wB97X-V                                               
***
 *****************************************************************************


 *****************************************************************************
 *** 13:34:28 ERRORL2 in input_enumeration_types:enum_c2i :: invalid value 
***
 *** for enumeration2:wB97X-V                                             
 ***
 *****************************************************************************


 Looking for words in the input similar to the unknown:
   'WB97X-V'


              CP2K failed to parse the input file.
              A full description of the input for this CP2K version
              can be generated using:

              cp2k.sopt --html-manual

              The manual for the latest version of CP2K is online available:

              http://manual.cp2k.org/trunk

              If this input was an input of a previous version
              of CP2K, you can try to convert it with --permissive-echo.
              However, this will just ignore the unknown keywords ...

Rank 0 [Mon Apr  7 13:34:29 2014] [c9-2c0s0n2] application called 
MPI_Abort(MPI_COMM_WORLD, 1) - process 0

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
 CP2K| Abnormal program termination, stopped by process number 0
#0  0x2405E5D in _gfortran_backtrace at backtrace.c:258
#1  0x23E2290 in _gfortrani_backtrace_handler at compile_options.c:129
#2  0x26EEE5F in system
#3  0x26EEE0B in raise at pt-raise.c:41
#4  0x27028B0 in abort at abort.c:92
#5  0x25CE2F1 in MPID_Abort
#6  0x259FE22 in MPI_Abort
#7  0x1E74E24 in mpi_abort__
#8  0x6089A8 in __message_passing_MOD_mp_abort
#9  0x428D0D in MAIN__ at cp2k.F:0
_pmiu_daemon(SIGCHLD): [NID 04766] [c9-2c0s0n2] [Mon Apr  7 13:34:29 2014] 
PE RANK 0 exit signal Aborted

On Monday, April 7, 2014 9:32:04 AM UTC-7, jgh wrote:
>
> Hi 
>
> any feedback on this? 
>
> thank you 
>
> Juerg 
>   
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie                  FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----Jürg Hutter/at/UZH wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Jürg Hutter/at/UZH 
> Date: 03/12/2014 10:10AM 
> Subject: [CP2K:5058] Re: Implementing new functionals 
>
> Hi 
>
> just realized that I interchanged some parameters. 
> new file xc_b97.F 
>
> Juerg 
>   
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie                  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: August Melcher 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 03/11/2014 07:41PM 
> Subject: [CP2K:5058] Re: Implementing new functionals 
>
> Thanks for the help, but I am still confused about how to add a new 
> parameterization for the BECKE97 functional. You said I am supposed to 
> follow the lead from other parameterizations, so I assume that means I 
> should look at the files where the functional is parameterized and base it 
> off of those. However I am not sure where to find these files and how to 
> make sure that once I have created the new parameterization file the input 
> file can recognize it. Can I specify a file path after PARAMETERIZATION? 
>
> On Tuesday, March 4, 2014 12:30:36 PM UTC-8, August Melcher wrote: 
> Hello, 
>
> I would like to implement the ωB97X-V functional as presented in this 
> paper: http://www.ncbi.nlm.nih.gov/pubmed/24430168 
> I am relatively new to CP2K so I apologize if this is a trivial question, 
> but would someone mind assisting me in implementing this functional? 
>
> Thanks, 
> August   
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>
> [attachment "xc_b97.F" removed by Jürg Hutter/at/UZH] 
>
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