<div>Indeed, there is a small distortion, which lowers the symmetry.<br></div><div>a change in the 'tol' value fixed the problem.<br></div><div><br></div><div>Thanks for the quick response!<br></div><div>best<br></div><div>Bartek Wiendlocha</div><div><br></div><div class="nh_extra"><p>Dnia 15 maja 2018 19:44 Peter Blaha <pblaha@theochem.tuwien.ac.at> napisał(a):<br></p><blockquote class="nh_quote" style="border-left: 2px solid #999; padding-left: 8px; margin: 0;"><div id="gwpf3263a32"><div>Of course the error occurs always, also when running   x symmetry.<br></div><div>In init_lapw in batch mode, the error is catched automatically and init<br></div><div>stops, while in the step-by-step initialization you are supposed to<br></div><div>examine case.outputs by yourself and find the problem on your own.<br></div><div><br></div><div>Just check the case.outputs file.<br></div><div><br></div><div>The problem is that this site has "almost"  C3v symmetry and not only<br></div><div>C3i. The mirror planes and C2 operations are only slightly invalid and<br></div><div>the test in symmetry was not accurate enough.<br></div><div><br></div><div>Edit symmetry.f in SRC_symmetry and search for "tol".<br></div><div><br></div><div>Change the value of tol from 1.d-3 to 1.d-4:<br></div><div><br></div><div>     tol=1.e-3    -->    tol=1.e-4<br></div><div><br></div><div>and recompile.<br></div><div><br></div><div>Thanks for reporting the problem.<br></div><div><br></div><div>Am 15.05.2018 um 18:55 schrieb Laurence Marks:<br></div><blockquote is-minimized=""><div>Actually I found it when doing it step by step, although the error was<br></div><div>only in the output. Peter is the expert on this....<br></div><div><br></div><div>On Tue, May 15, 2018 at 11:32 AM, Fecher, Gerhard <fecher@uni-mainz.de<br></div><div><mailto:fecher@uni-mainz.de>> wrote:<br></div><div><br></div><div>   Strange, just as a diagnostic<br></div><div>   it seems the error appears only when running batch initialisation<br></div><div>   I do not see it when using step by step initialisation in w2web<br></div><div>   or running x symmetry directly from the command line<br></div><div><br></div><div>   also strange, when converting the structure to P1 then sgroup finds<br></div><div>   space group 146 instead of 148<br></div><div>   but the batch initialisation has the same problem (indeed after<br></div><div>   accepting the structure from sgroup)<br></div><div>   again, no error from x symmetry only from batch initialisation<br></div><div><br></div><div>   Ciao<br></div><div>   Gerhard<br></div><div><br></div><div>   DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br></div><div>   "I think the problem, to be quite honest with you,<br></div><div>   is that you have never actually known what the question is."<br></div><div><br></div><div>   ====================================<br></div><div>   Dr. Gerhard H. Fecher<br></div><div>   Institut of Inorganic and Analytical Chemistry<br></div><div>   Johannes Gutenberg - University<br></div><div>   55099 Mainz<br></div><div>   and<br></div><div>   Max Planck Institute for Chemical Physics of Solids<br></div><div>   01187 Dresden<br></div><div>   ________________________________________<br></div><div>   Von: Wien [wien-bounces@zeus.theochem.tuwien.ac.at<br></div><div>   <mailto:wien-bounces@zeus.theochem.tuwien.ac.at>] im Auftrag von<br></div><div>   Bartek Wiendlocha [bwiendlocha@tlen.pl <mailto:bwiendlocha@tlen.pl>]<br></div><div>   Gesendet: Dienstag, 15. Mai 2018 15:20<br></div><div>   An: <a nh-compose-link="" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br></div><div>   <mailto:wien@zeus.theochem.tuwien.ac.at><br></div><div>   Betreff: [Wien] error in symmetry step (not seen by sgroup)<br></div><div><br></div><div>   Dear Wien2k Users & Developers,<br></div><div><br></div><div>   I have a strange problem with the symmetry step (during the<br></div><div>   initialization procedure), seems not to be reported to the mailing<br></div><div>   list before.<br></div><div>   My original system was rather a big one, so I created a smaller<br></div><div>   struct file to track the error (attached).<br></div><div>   Struct file was checked with sgroup before initialization, there are<br></div><div>   no problems with rounding of positions as well.<br></div><div><br></div><div>   During the initialization, symmetry reports the error:<br></div><div>   ---------- ERROR ------------------<br></div><div>   ERROR: (multiplicity of atom           2 )*(number of<br></div><div>   pointgroup-operations)<br></div><div>   ERROR: is NOT = (number of spacegroup-operations)<br></div><div>   ERROR: MULT:           1  ISYM:          12  NSYM           6<br></div><div>   ERROR: Check your struct file with    x sgroup<br></div><div>   ---------- ERROR ------------------<br></div><div><br></div><div>   Space group is #148 R-3 with 6 symmetry operations. In the attached<br></div><div>   struct file there are 2 inequivalent positions: (6f) and (1a)<br></div><div>   =(0,0,0). If you remove the 1a atom, symmetry has no problems, but<br></div><div>   when (1a) is present, error pops up. It looks like symmetry wants to<br></div><div>   have 12 symm operations, instead of 6 (?).<br></div><div>   Is there an error in the symmetry program or how can I deal with<br></div><div>   such a structure?<br></div><div><br></div><div>   best,<br></div><div><br></div><div>   Bartek Wiendlocha<br></div><div>   Department of Condensed Matter Physics<br></div><div>   AGH University of Science and Technology<br></div><div>   Krakow, Poland<br></div><div><br></div><div>   _______________________________________________<br></div><div>   Wien mailing list<br></div><div>   Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at><br></div><div>   <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=9sFYvMHWQPxxlBbFjX6aqVekcH0IspjZ-VNidVjyZqI&s=SH-n4bK9eJe_2DkJ0sJ0bgi58SoJp2VKU-Cd9ytGQgQ&e=" nh-safe-redirect="" data-saferedirecturl="https://zasobygwp.pl/redirect?sig=6fdf7d1e6bbc30b62cf145e1e199a132dc5708edebd3d3fd103ef571d7c09372&url=aHR0cHM6Ly91cmxkZWZlbnNlLnByb29mcG9pbnQuY29tL3YyL3VybD91PWh0dHAtM0FfX3pldXMudGhlb2NoZW0udHV3aWVuLmFjLmF0X21haWxtYW5fbGlzdGluZm9fd2llbiZkPUR3SUNBZyZjPXlIbFMwNEhoQnJhZXM1QlE5dWV1NXpLaEU3cnROWHRfZDAxMnoyUEE2d3Mmcj1VX1Q0UEw2andBTmZBeTRybnhUajhJVXhtODE4am52cUtGZHFXTHdtcWcwJm09OXNGWXZNSFdRUHh4bEJiRmpYNmFxVmVrY0gwSXNwalotVk5pZFZqeVpxSSZzPVNILW40Yks5ZUplXzJEa0owc0owYmdpNThTb0pwMlZLVS1DZDl5dEdRZ1EmZT0=&platform=desktop&brand=o2" target="_blank">https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=9sFYvMHWQPxxlBbFjX6aqVekcH0IspjZ-VNidVjyZqI&s=SH-n4bK9eJe_2DkJ0sJ0bgi58SoJp2VKU-Cd9ytGQgQ&e=</a><br></div><div>   <<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=9sFYvMHWQPxxlBbFjX6aqVekcH0IspjZ-VNidVjyZqI&s=SH-n4bK9eJe_2DkJ0sJ0bgi58SoJp2VKU-Cd9ytGQgQ&e=>" nh-safe-redirect="" data-saferedirecturl="https://zasobygwp.pl/redirect?sig=937b4c7490d245678966dcfe00c21a484bd30d7913271dd0acefc8e2512017e3&url=aHR0cHM6Ly91cmxkZWZlbnNlLnByb29mcG9pbnQuY29tL3YyL3VybD91PWh0dHAtM0FfX3pldXMudGhlb2NoZW0udHV3aWVuLmFjLmF0X21haWxtYW5fbGlzdGluZm9fd2llbiZkPUR3SUNBZyZjPXlIbFMwNEhoQnJhZXM1QlE5dWV1NXpLaEU3cnROWHRfZDAxMnoyUEE2d3Mmcj1VX1Q0UEw2andBTmZBeTRybnhUajhJVXhtODE4am52cUtGZHFXTHdtcWcwJm09OXNGWXZNSFdRUHh4bEJiRmpYNmFxVmVrY0gwSXNwalotVk5pZFZqeVpxSSZzPVNILW40Yks5ZUplXzJEa0owc0owYmdpNThTb0pwMlZLVS1DZDl5dEdRZ1EmZT0-&platform=desktop&brand=o2" target="_blank">https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=9sFYvMHWQPxxlBbFjX6aqVekcH0IspjZ-VNidVjyZqI&s=SH-n4bK9eJe_2DkJ0sJ0bgi58SoJp2VKU-Cd9ytGQgQ&e=></a><br></div><div>   SEARCH the MAILING-LIST at:<br></div><div>   <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=9sFYvMHWQPxxlBbFjX6aqVekcH0IspjZ-VNidVjyZqI&s=n6NCHyy6hmQyqWUCeF9VzdK104aqjmSqxgxVO_Ip_5M&e=" nh-safe-redirect="" data-saferedirecturl="https://zasobygwp.pl/redirect?sig=611d4eac8cb5cefcf22982187ba1fcb738d96c8268423ebe679720d2dac34c5d&url=aHR0cHM6Ly91cmxkZWZlbnNlLnByb29mcG9pbnQuY29tL3YyL3VybD91PWh0dHAtM0FfX3d3dy5tYWlsLTJEYXJjaGl2ZS5jb21fd2llbi00MHpldXMudGhlb2NoZW0udHV3aWVuLmFjLmF0X2luZGV4Lmh0bWwmZD1Ed0lDQWcmYz15SGxTMDRIaEJyYWVzNUJROXVldTV6S2hFN3J0Tlh0X2QwMTJ6MlBBNndzJnI9VV9UNFBMNmp3QU5mQXk0cm54VGo4SVV4bTgxOGpudnFLRmRxV0x3bXFnMCZtPTlzRll2TUhXUVB4eGxCYkZqWDZhcVZla2NIMElzcGpaLVZOaWRWanlacUkmcz1uNk5DSHl5NmhtUXlxV1VDZUY5VnpkSzEwNGFxam1TcXhneFZPX0lwXzVNJmU9&platform=desktop&brand=o2" target="_blank">https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=9sFYvMHWQPxxlBbFjX6aqVekcH0IspjZ-VNidVjyZqI&s=n6NCHyy6hmQyqWUCeF9VzdK104aqjmSqxgxVO_Ip_5M&e=</a><br></div><div>   <<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=9sFYvMHWQPxxlBbFjX6aqVekcH0IspjZ-VNidVjyZqI&s=n6NCHyy6hmQyqWUCeF9VzdK104aqjmSqxgxVO_Ip_5M&e=>" nh-safe-redirect="" data-saferedirecturl="https://zasobygwp.pl/redirect?sig=96da532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