<div dir="ltr">Right now I'm getting the error message below<div><br></div><div><div>*****************************************************************************</div><div> *** 13:34:28 ERRORL2 in input_enumeration_types:enum_c2i :: invalid value ***</div><div> *** for enumeration:wB97X-V ***</div><div> *****************************************************************************</div><div><br></div><div><br></div><div> *****************************************************************************</div><div> *** 13:34:28 ERRORL2 in input_enumeration_types:enum_c2i :: invalid value ***</div><div> *** for enumeration2:wB97X-V ***</div><div> *****************************************************************************</div><div><br></div><div><br></div><div> Looking for words in the input similar to the unknown:</div><div> 'WB97X-V'</div><div><br></div><div><br></div><div> CP2K failed to parse the input file.</div><div> A full description of the input for this CP2K version</div><div> can be generated using:</div><div><br></div><div> cp2k.sopt --html-manual</div><div><br></div><div> The manual for the latest version of CP2K is online available:</div><div><br></div><div> http://manual.cp2k.org/trunk</div><div><br></div><div> If this input was an input of a previous version</div><div> of CP2K, you can try to convert it with --permissive-echo.</div><div> However, this will just ignore the unknown keywords ...</div><div><br></div><div>Rank 0 [Mon Apr 7 13:34:29 2014] [c9-2c0s0n2] application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</div><div><br></div><div>Program received signal SIGABRT: Process abort signal.</div><div><br></div><div>Backtrace for this error:</div><div> CP2K| Abnormal program termination, stopped by process number 0</div><div>#0 0x2405E5D in _gfortran_backtrace at backtrace.c:258</div><div>#1 0x23E2290 in _gfortrani_backtrace_handler at compile_options.c:129</div><div>#2 0x26EEE5F in system</div><div>#3 0x26EEE0B in raise at pt-raise.c:41</div><div>#4 0x27028B0 in abort at abort.c:92</div><div>#5 0x25CE2F1 in MPID_Abort</div><div>#6 0x259FE22 in MPI_Abort</div><div>#7 0x1E74E24 in mpi_abort__</div><div>#8 0x6089A8 in __message_passing_MOD_mp_abort</div><div>#9 0x428D0D in MAIN__ at cp2k.F:0</div><div>_pmiu_daemon(SIGCHLD): [NID 04766] [c9-2c0s0n2] [Mon Apr 7 13:34:29 2014] PE RANK 0 exit signal Aborted</div><br>On Monday, April 7, 2014 9:32:04 AM UTC-7, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>any feedback on this?
<br>
<br>thank you
<br>
<br>Juerg
<br>
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter <wbr> Phone : ++41 44 635 4491
<br>Institut für Chemie FAX <wbr>: ++41 44 635 6838
<br>Universität Zürich E-<wbr>mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="GCdNYm9zQ_8J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----Jürg Hutter/at/UZH wrote: -----
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<br>From: Jürg Hutter/at/UZH
<br>Date: 03/12/2014 10:10AM
<br>Subject: [CP2K:5058] Re: Implementing new functionals
<br>
<br>Hi
<br>
<br>just realized that I interchanged some parameters.
<br>new file xc_b97.F
<br>
<br>Juerg
<br>
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter <wbr> Phone : ++41 44 635 4491
<br>Institut für Chemie FAX <wbr>: ++41 44 635 6838
<br>Universität Zürich E-<wbr>mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="GCdNYm9zQ_8J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="GCdNYm9zQ_8J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----
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<br>From: August Melcher
<br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="GCdNYm9zQ_8J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>
<br>Date: 03/11/2014 07:41PM
<br>Subject: [CP2K:5058] Re: Implementing new functionals
<br>
<br>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?
<br>
<br>On Tuesday, March 4, 2014 12:30:36 PM UTC-8, August Melcher wrote:
<br>Hello,
<br>
<br>I would like to implement the ωB97X-V functional as presented in this paper: <a href="http://www.ncbi.nlm.nih.gov/pubmed/24430168" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.ncbi.nlm.nih.gov%2Fpubmed%2F24430168\46sa\75D\46sntz\0751\46usg\75AFQjCNG6ZizdROD37Op6GMFO04va_SrhRA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.ncbi.nlm.nih.gov%2Fpubmed%2F24430168\46sa\75D\46sntz\0751\46usg\75AFQjCNG6ZizdROD37Op6GMFO04va_SrhRA';return true;">http://www.ncbi.nlm.<wbr>nih.gov/pubmed/24430168</a>
<br>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?
<br>
<br>Thanks,
<br>August
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<br>
<br>
<br>
<br>[attachment "xc_b97.F" removed by Jürg Hutter/at/UZH]
<br></blockquote></div></div>