Re: [Wien] error in x wplot -wf
Check your struct file if the local rotation matrices are properly defined (and orthogonal). It could also be, that the test in SRC_wplot/modules_rc.F: all(abs( matmul(A, transpose(A)) - Id(size(A,1)) ) < MAT_TOL is too fine and a larger value of MAT_TOL should be set in this file. print A and all(abs( matmul(A, transpose(A)) - Id(size(A,1)) ) Am 29.04.2024 um 05:14 schrieb 夏宇阳: Dear all, When i use 'x wplot -wf 1' in wien2wannier, an error came out: Local rotation matrix not orthogonal i use the template, case.inwplot. what should i edit it? Looking for your reply. With regards! ___ Wien mailing list 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 WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ Wien mailing list 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
Re: [Wien] Optics/x joint working only with prec 1 and NOT with prec 2.
The optics package does not work with HDLOs. You must use: init -prec 2 -nohdlo Am 03.05.2024 um 14:15 schrieb Pranjal Nandi: Dear Community, Hello. W2K version 23.2. Runing in parallel mode with 10 locahosts. When I run the optics (and x joint) after running the scf with prec 1, everything works fine and I get a proper eloss file. When I do the same thing with prec 2, in the eloss file everything is zero. The attachment bato.eloss contains the data with prec 2. I have tried to increase the following in the prec 2 to see if it gives any proper output (after I got no results with the default parameters). But nothing happens. .in1c - K-VECTORS FROM UNIT:4 -9.0 20 85 emin / de (emax=Ef+de) / nband .inop - -5.0 20.0 Emin, Emax for matrix elements, NBvalMAX .injoint - 0. 0.0225 20. : EMIN DE EMAX FOR ENERGYGRID IN ryd It would be helpful if you could please suggest how can I obtain eloss data with the prec 2 (3, haven’t tried yet). Regards, Pranjal 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 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 WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ Wien mailing list 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
[Wien] Optics/x joint working only with prec 1 and NOT with prec 2.
Dear Community, Hello. W2K version 23.2. Runing in parallel mode with 10 locahosts. When I run the optics (and x joint) after running the scf with prec 1, everything works fine and I get a proper eloss file. When I do the same thing with prec 2, in the eloss file everything is zero. The attachment bato.eloss contains the data with prec 2. I have tried to increase the following in the prec 2 to see if it gives any proper output (after I got no results with the default parameters). But nothing happens. .in1c - K-VECTORS FROM UNIT:4 -9.0 2085 emin / de (emax=Ef+de) / nband .inop - -5.0 20.0 Emin, Emax for matrix elements, NBvalMAX .injoint - 0.0.0225 20. : EMIN DE EMAX FOR ENERGYGRID IN ryd It would be helpful if you could please suggest how can I obtain eloss data with the prec 2 (3, haven’t tried yet). Regards, Pranjal Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informacio confidencial o protegida legalment i s’adreca exclusivament a la persona o entitat destinataria. Si no consteu com a destinatari final o no teniu l’encarrec 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 informacion confidencial o legalmente protegida y esta exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no esta 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. bato.struct Description: bato.struct bato.eloss Description: bato.eloss ___ Wien mailing list 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
