Hi Fred, You can place the SHELXL binary anywhere, but you need to tell OLEX2, e.g. by modifying the PATH-variable (search for 'ENVIRONMENT' in the WINDOWS search field. The current working directory (CWD) is part of the PATH in Windows by default, hence by copying shelxl.exe to where you installed the olex2-binary is also a solution, but in case you need shelxl.exe for several programs, the PATH variable but circumvent that you need to copy shelxl.exe in all the different directories one by one.
The SHELXL download page http://shelx.uni-goettingen.de/download.php tells you exactly that, and, in addition, provides a link how to modify the PATH in Windows. Your claim of the opposite is a bit illiterate. TREF is an instruction for SHELXS and SHELXT to solve a structure, hence not a SHELXL instruction. I am very sure the LST-file would stop right there. When you work more with SHELXL you will notice how useful the concise output to the terminal is, and how useful the separation between logfile and terminal output. Best, Tim On Tue, 12 Mar 2024 16:42:16 +0100 Frederic Vellieux <[email protected]> wrote: > Hi, > > In fact the problem was solved with the help of Ivica Dilovic from > Zagreb who suggested some changes to the shelxl .ins file. After > these modifications the cryptic error message was still there, but > the modifications made me try to remove one card. That did it. > > So the part that is concerned with this error in the .ins file is as > follows: > > did not work and gave the cryptic error message: > TITL 240223Ru_complex_0m_5 in P1 > CELL 1.34139 10.36240 11.17780 13.19300 80.8589 73.7519 71.3166 > ZERR 2.00 0.00070 0.00080 0.00090 0.0026 0.0023 0.0023 > LATT -1 > SFAC C H N O CL RU > UNIT 62 64 2 10 2 2 > TEMP -163.150 > TREF > L.S. 10 > EXTI 0.001 > WGHT 0.0617 > BOND $H > CONF > HTAB > FMAP 2 > PLAN 20 > FVAR 0.75351 > > worked and gave no error: > TITL 240223Ru_complex_0m_5 in P1 > CELL 1.34139 10.3624 11.1778 13.193 80.8589 73.7519 71.3166 > ZERR 2 0.0007 0.0008 0.0009 0.0026 0.0023 0.0023 > LATT -1 > SFAC C H N O Cl Ru > DISP C 0.0137 0.0067 57.1 > DISP Cl 0.3281 0.5435 4162.2 > DISP H 0 0 0.6 > DISP N 0.0241 0.0134 109.9 > DISP O 0.0389 0.0241 193.4 > DISP Ru -0.076 2.5955 20068.6 > UNIT 62 64 2 10 2 2 > L.S. 10 > PLAN 10 > TEMP -163.15 > CONF > BOND $H > HTAB > MORE -1 > fmap 2 > WGHT 0.1 > FVAR 0.25491 > > I guess it would be much better (from the user's point of view) if > SHELXL would write on the output what the offending line is. > > Also, no indications are given on the SHELX site where the Windows > .exe files are supposed to go. They must be placed in the directory > where the GUI (olex2 or WingX) stores its exe file (olex2.exe or > wingx.exe). I just tried to place them there because I was desperate > and it worked. > > Cheers, and thanks to everyone for their suggestions. > > Fred. > > On 2024-03-12 16:12, Kay Diederichs wrote: > [...] > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
