<div dir="ltr">Thank you! The input file that I have attached was generated by phonopy.<div> </div><div>Best, Viktoria середа, 6 червня 2018 р. 17:43:27 UTC+2 користувач Vladimir Rybkin написав:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Victoria, <div> </div><div>there is no &FORCES section in &DFT&PRINT</div><div> </div><div>If you want to print forces use &FORCE_EVAL&PRINT&FORCES </div><div> </div><div>Yours,</div><div> </div><div>Vladimir среда, 6 июня 2018 г., 12:24:08 UTC+2 пользователь Victoria Morad написал:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Vladimir, section &PRTIN is in &DFT section. Input and output attached. Output:<div> </div><div> Possible matches for unknown subsection FORCES subsection FORCES in section %__ROOT__%MOTION%PINT%HELIUM%PRINT score: 54 subsection FORCES in section %__ROOT__%MOTION%PRINT score: 54 subsection FORCES in section %__ROOT__%FORCE_EVAL%EIP%PRINT score: 54 subsection FORCES in section %__ROOT__%FORCE_EVAL%PRINT score: 54 subsection FORCE_MIXING_LABELS in section %__ROOT__%MOTION%PRINT score: 21 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ unknown subsection FORCES of section PRINT * * | * * O/| * * /| | * * / \ input/input_parsing.F:185 * ******************************************************************************* ===== Routine Calling Stack ===== 5 section_vals_parse 4 section_vals_parse 3 section_vals_parse 2 section_vals_parse 1 read_input -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- Best, Viktoria</div><div> </div><div> середа, 6 червня 2018 р. 10:39:41 UTC+2 користувач Vladimir Rybkin написав:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Victoria,<div> </div><div>the &PRINT section can appear in various parts of the input (essentially every module has its own &PRINT as one can print numerous properties). Thus, you could be more specific with your error. Attaching an input and an output files greatly simplifies the affair. Most likely, it has nothing to do with Phonopy but rather a section in the wrong place or a lacking &END.</div><div> </div><div>Yours,</div><div> </div><div>Vladimir <div> среда, 6 июня 2018 г., 10:15:37 UTC+2 пользователь Victoria Morad написал:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello everyone, I am using cp2k 5.2.1 installed and compiled through homebrew. I am trying to use it with phonopy to get phonon spectra according to this tutorial (<a href="https://www.cp2k.org/exercises:2017_uzh_cmest:phonon_calculation" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cmest%3Aphonon_calculation\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHfeyyf_zunFo5Ap3OvLlCTZUx2hw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cmest%3Aphonon_calculation\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHfeyyf_zunFo5Ap3OvLlCTZUx2hw';return true;">https://www.cp2k.org/exercises:2017_uzh_cmest:phonon_calculation</a>), but get an error message about unknown subsection. I get that the feature was implemented in cp2k 6.0? Is cp2k 6.0 available?<div> </div><div>Best, Viktoria <div> </div></div></div></blockquote></div></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div>