Thanks Peter, I would have accepted the structure by sgroup but it changes the structure completely. It is vastly different from the original structure (the one created by sgroup).
Kindly suggest what could be done. With warm regards, Pranjal Get Outlook for Android<https://aka.ms/AAb9ysg> ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.bl...@tuwien.ac.at> Sent: Saturday, July 29, 2023 8:23:07 AM To: wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping. You have to accept the struct file generated by sgroup. Am 28.07.2023 um 23:40 schrieb Pranjal Nandi: Dear All, Hope you are doing well. I have been repeatedly trying to initialise the attached struct file. However, irrespective of whatever I am trying (even applying x patchsymm), at the end I am getting this error as shown below. It would be very helpful if anybody could kindly guide me on the proper steps to initialise such struct files so that the final structure remains close to the original (My WIEN2k version is 21.1). next is symmetry > symmetry (23:31:36) SPACE GROUP DOES NOT CONTAIN INVERSION 0.001u 0.000s 0:00.00 0.0% 0+0k 0+40io 0pf+0w ---------- ERROR ------------------ ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 3 ISYM: 1 NSYM 1 ERROR: Check your struct file with x sgroup ---------- ERROR ------------------ ---------- ERROR ------------------ ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 3 ISYM: 1 NSYM 1 ERROR: Check your struct file with x sgroup ---------- ERROR ------------------ ---------- ERROR ------------------ ERROR: (multiplicity of atom 5 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 3 ISYM: 1 NSYM 1 ERROR: Check your struct file with x sgroup ---------- ERROR ------------------ -----> check in hfo.outputs the symmetry operations, the point symmetries and compare with results from sgroup if you find errors (often from rounding errors of positions), apply x patchsymm -----> continue with lstart or edit the hfo.struct_st file (c/e/x) Looking forward to your kind guidance. Thank you in advance. With warm regards, Pranjal _____________________________________________________ Pranjal Nandi PhD Student (AGAUR-FI Fellow), Department of Electronics and Biomedical Engineering, University of Barcelona, Spain _____________________________________________________ Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça exclusivament a la persona o entitat destinatària. Si no consteu com a destinatari final o no teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver. Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no está autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener. This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account. _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ----------------------------------------------------------------------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at ------------------------------------------------------------------------- Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça exclusivament a la persona o entitat destinatària. Si no consteu com a destinatari final o no teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts que hi pugui haver. Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no está autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener. This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account.
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