Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.
This is because of gfortran, which has different default STDIN/OUT behavior than ifort. I'll fix it for the next release. But I am getting the following error when I am using x xyz2struct x xyz2struct Hexagonal lattice detected. The possible rounding errors are removed. Should x=0.6669 for atom 3 be exactly 2/3? (y/n) At line 299 of file xyz2struct.f (unit = 6, file = 'stdout') Fortran runtime error: Cannot read from file opened for WRITE Error termination. Backtrace: #0 0xf44e6223960 in ??? #1 0xf44e62244d9 in ??? #2 0xf44e622510f in ??? #3 0xf44e647b53c in ??? #4 0x5a790e1d7b79 in ??? #5 0x5a790e1d522e in ??? #6 0xf44e5e29d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #7 0xf44e5e29e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #8 0x5a790e1d5264 in ??? #9 0x in ??? Could you kindly suggest what can be the issue here? With warm regards, Pranjal -Original Message- From: Wien On Behalf Of fabien.t...@vasp.at Sent: Saturday, May 4, 2024 11:50 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts. Hi, You can use the program xyz2struct: mv Contcar_BaTiO3_relaxed.vasp case.xyz x xyz2struct mv xyz2struct.struct case.struct Then you have to execute init_lapw in step-by-step mode (i.e., with -m flag for recent WIEN2k versions). At the end you should get the same struct file as the one that is attached. On 04.05.2024 11:01, Pranjal Nandi wrote: Dear Community, I have a hexagonal lattice which I relaxed in VASP and then converted to cif and then cif2struct. Then I also changed the coordinates to fraction such as 2/3 and 1/3. However, still then I am receiving this warnings and suggestions from sgroup and x symmetry. SPACE GROUP DOES NOT CONTAIN INVERSION Angle Gamma is exactly 120. degrees. If this is supposed to be a hexagonal lattice, STOP and put H lattice type alpha(3) .gt. 91.0; reset to 90.1 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w SPACE GROUP DOES NOT CONTAIN INVERSION Angle Gamma is exactly 120. degrees. If this is supposed to be a hexagonal lattice, STOP and put H lattice type alpha(3) .gt. 91.0; reset to 90.1 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w Could someone be kind to explain what parameters in the struct file I need to change so that the rounding off errors doesn’t happen and by doing x symmetry and sgroup the symmetry is detected as H? I am unable to intrepret the issue. Requesting your assistance. With warm 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 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
Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.
Your struct file seems ok, but you should do what the code tells you: > If this is supposed to be a hexagonal lattice, STOP and put H lattice type Edit case.struct and set H lattice instead of P Am 04.05.2024 um 11:01 schrieb Pranjal Nandi: Dear Community, I have a hexagonal lattice which I relaxed in VASP and then converted to cif and then cif2struct. Then I also changed the coordinates to fraction such as 2/3 and 1/3. However, still then I am receiving this warnings and suggestions from sgroup and x symmetry. SPACE GROUP DOES NOT CONTAIN INVERSION Angle Gamma is exactly 120. degrees. If this is supposed to be a hexagonal lattice, STOP and put H lattice type alpha(3) .gt. 91.0; reset to 90.1 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w SPACE GROUP DOES NOT CONTAIN INVERSION Angle Gamma is exactly 120. degrees. If this is supposed to be a hexagonal lattice, STOP and put H lattice type alpha(3) .gt. 91.0; reset to 90.1 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w Could someone be kind to explain what parameters in the struct file I need to change so that the rounding off errors doesn’t happen and by doing x symmetry and sgroup the symmetry is detected as H? I am unable to intrepret the issue. Requesting your assistance. With warm 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: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.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] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.
It is not giving me the scope to put a value of y/n. Directly printing the next message. With warm regards, Pranjal -Original Message- From: Wien On Behalf Of fabien.t...@vasp.at Sent: Saturday, May 4, 2024 12:16 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts. Are you answering y to the question "Should x=0.6669 ..."? On 04.05.2024 12:12, Pranjal Nandi wrote: > Dear Fabien, > > Thank you. > > But I am getting the following error when I am using x xyz2struct > > x xyz2struct > Hexagonal lattice detected. The possible rounding errors are removed. > Should x=0.6669 for atom 3 be exactly 2/3? (y/n) > At line 299 of file xyz2struct.f (unit = 6, file = 'stdout') Fortran > runtime error: Cannot read from file opened for WRITE > > Error termination. Backtrace: > #0 0xf44e6223960 in ??? > #1 0xf44e62244d9 in ??? > #2 0xf44e622510f in ??? > #3 0xf44e647b53c in ??? > #4 0x5a790e1d7b79 in ??? > #5 0x5a790e1d522e in ??? > #6 0xf44e5e29d8f in __libc_start_call_main > at ../sysdeps/nptl/libc_start_call_main.h:58 > #7 0xf44e5e29e3f in __libc_start_main_impl > at ../csu/libc-start.c:392 > #8 0x5a790e1d5264 in ??? > #9 0x in ??? > > Could you kindly suggest what can be the issue here? > > With warm regards, > Pranjal > > -Original Message- > From: Wien On Behalf Of > fabien.t...@vasp.at > Sent: Saturday, May 4, 2024 11:50 AM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] Struct file rounding errors from the output of > VASP. Unable to solve after repeated attempts. > > Hi, > > You can use the program xyz2struct: > mv Contcar_BaTiO3_relaxed.vasp case.xyz x xyz2struct mv > xyz2struct.struct case.struct > > Then you have to execute init_lapw in step-by-step mode (i.e., with -m > flag for recent WIEN2k versions). At the end you should get the same > struct file as the one that is attached. > > > On 04.05.2024 11:01, Pranjal Nandi wrote: >> Dear Community, >> >> I have a hexagonal lattice which I relaxed in VASP and then converted >> to cif and then cif2struct. >> >> Then I also changed the coordinates to fraction such as 2/3 and 1/3. >> >> However, still then I am receiving this warnings and suggestions from >> sgroup and x symmetry. >> >> SPACE GROUP DOES NOT CONTAIN INVERSION >> >> Angle Gamma is exactly 120. degrees. >> >> If this is supposed to be a hexagonal lattice, STOP and put H >> lattice type >> >> alpha(3) .gt. 91.0; reset to 90.1 >> >> 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w >> >> SPACE GROUP DOES NOT CONTAIN INVERSION >> >> Angle Gamma is exactly 120. degrees. >> >> If this is supposed to be a hexagonal lattice, STOP and put H >> lattice type >> >> alpha(3) .gt. 91.0; reset to 90.1 >> >> 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w >> >> Could someone be kind to explain what parameters in the struct file I >> need to change so that the rounding off errors doesn’t happen and by >> doing x symmetry and sgroup the symmetry is detected as H? >> >> I am unable to intrepret the issue. >> >> Requesting your assistance. >> >> With warm 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 ind
Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.
Are you answering y to the question "Should x=0.6669 ..."? On 04.05.2024 12:12, Pranjal Nandi wrote: Dear Fabien, Thank you. But I am getting the following error when I am using x xyz2struct x xyz2struct Hexagonal lattice detected. The possible rounding errors are removed. Should x=0.6669 for atom 3 be exactly 2/3? (y/n) At line 299 of file xyz2struct.f (unit = 6, file = 'stdout') Fortran runtime error: Cannot read from file opened for WRITE Error termination. Backtrace: #0 0xf44e6223960 in ??? #1 0xf44e62244d9 in ??? #2 0xf44e622510f in ??? #3 0xf44e647b53c in ??? #4 0x5a790e1d7b79 in ??? #5 0x5a790e1d522e in ??? #6 0xf44e5e29d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #7 0xf44e5e29e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #8 0x5a790e1d5264 in ??? #9 0x in ??? Could you kindly suggest what can be the issue here? With warm regards, Pranjal -Original Message- From: Wien On Behalf Of fabien.t...@vasp.at Sent: Saturday, May 4, 2024 11:50 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts. Hi, You can use the program xyz2struct: mv Contcar_BaTiO3_relaxed.vasp case.xyz x xyz2struct mv xyz2struct.struct case.struct Then you have to execute init_lapw in step-by-step mode (i.e., with -m flag for recent WIEN2k versions). At the end you should get the same struct file as the one that is attached. On 04.05.2024 11:01, Pranjal Nandi wrote: Dear Community, I have a hexagonal lattice which I relaxed in VASP and then converted to cif and then cif2struct. Then I also changed the coordinates to fraction such as 2/3 and 1/3. However, still then I am receiving this warnings and suggestions from sgroup and x symmetry. SPACE GROUP DOES NOT CONTAIN INVERSION Angle Gamma is exactly 120. degrees. If this is supposed to be a hexagonal lattice, STOP and put H lattice type alpha(3) .gt. 91.0; reset to 90.1 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w SPACE GROUP DOES NOT CONTAIN INVERSION Angle Gamma is exactly 120. degrees. If this is supposed to be a hexagonal lattice, STOP and put H lattice type alpha(3) .gt. 91.0; reset to 90.1 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w Could someone be kind to explain what parameters in the struct file I need to change so that the rounding off errors doesn’t happen and by doing x symmetry and sgroup the symmetry is detected as H? I am unable to intrepret the issue. Requesting your assistance. With warm 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 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
Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.
Dear Fabien, Thank you. But I am getting the following error when I am using x xyz2struct x xyz2struct Hexagonal lattice detected. The possible rounding errors are removed. Should x=0.6669 for atom 3 be exactly 2/3? (y/n) At line 299 of file xyz2struct.f (unit = 6, file = 'stdout') Fortran runtime error: Cannot read from file opened for WRITE Error termination. Backtrace: #0 0xf44e6223960 in ??? #1 0xf44e62244d9 in ??? #2 0xf44e622510f in ??? #3 0xf44e647b53c in ??? #4 0x5a790e1d7b79 in ??? #5 0x5a790e1d522e in ??? #6 0xf44e5e29d8f in __libc_start_call_main at ../sysdeps/nptl/libc_start_call_main.h:58 #7 0xf44e5e29e3f in __libc_start_main_impl at ../csu/libc-start.c:392 #8 0x5a790e1d5264 in ??? #9 0x in ??? Could you kindly suggest what can be the issue here? With warm regards, Pranjal -Original Message- From: Wien On Behalf Of fabien.t...@vasp.at Sent: Saturday, May 4, 2024 11:50 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts. Hi, You can use the program xyz2struct: mv Contcar_BaTiO3_relaxed.vasp case.xyz x xyz2struct mv xyz2struct.struct case.struct Then you have to execute init_lapw in step-by-step mode (i.e., with -m flag for recent WIEN2k versions). At the end you should get the same struct file as the one that is attached. On 04.05.2024 11:01, Pranjal Nandi wrote: > Dear Community, > > I have a hexagonal lattice which I relaxed in VASP and then converted > to cif and then cif2struct. > > Then I also changed the coordinates to fraction such as 2/3 and 1/3. > > However, still then I am receiving this warnings and suggestions from > sgroup and x symmetry. > > SPACE GROUP DOES NOT CONTAIN INVERSION > > Angle Gamma is exactly 120. degrees. > > If this is supposed to be a hexagonal lattice, STOP and put H lattice > type > > alpha(3) .gt. 91.0; reset to 90.1 > > 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w > > SPACE GROUP DOES NOT CONTAIN INVERSION > > Angle Gamma is exactly 120. degrees. > > If this is supposed to be a hexagonal lattice, STOP and put H lattice > type > > alpha(3) .gt. 91.0; reset to 90.1 > > 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w > > Could someone be kind to explain what parameters in the struct file I > need to change so that the rounding off errors doesn’t happen and by > doing x symmetry and sgroup the symmetry is detected as H? > > I am unable to intrepret the issue. > > Requesting your assistance. > > With warm 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 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, reteni
Re: [Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.
Hi, You can use the program xyz2struct: mv Contcar_BaTiO3_relaxed.vasp case.xyz x xyz2struct mv xyz2struct.struct case.struct Then you have to execute init_lapw in step-by-step mode (i.e., with -m flag for recent WIEN2k versions). At the end you should get the same struct file as the one that is attached. On 04.05.2024 11:01, Pranjal Nandi wrote: Dear Community, I have a hexagonal lattice which I relaxed in VASP and then converted to cif and then cif2struct. Then I also changed the coordinates to fraction such as 2/3 and 1/3. However, still then I am receiving this warnings and suggestions from sgroup and x symmetry. SPACE GROUP DOES NOT CONTAIN INVERSION Angle Gamma is exactly 120. degrees. If this is supposed to be a hexagonal lattice, STOP and put H lattice type alpha(3) .gt. 91.0; reset to 90.1 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w SPACE GROUP DOES NOT CONTAIN INVERSION Angle Gamma is exactly 120. degrees. If this is supposed to be a hexagonal lattice, STOP and put H lattice type alpha(3) .gt. 91.0; reset to 90.1 0.000u 0.003s 0:00.00 0.0% 0+0k 0+120io 0pf+0w Could someone be kind to explain what parameters in the struct file I need to change so that the rounding off errors doesn’t happen and by doing x symmetry and sgroup the symmetry is detected as H? I am unable to intrepret the issue. Requesting your assistance. With warm 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.htmlTITLE H9 RELA 10.728063 10.728063 26.579464 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0.00437000 MULT= 2 ISPLIT= 4 -1: X=0. Y=0. Z=0.50437000 Ti1NPT= 781 R0=0.5000 RMT=1.8800 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.6667 Y=0. Z=0.3377 MULT= 2 ISPLIT= 4 -2: X=0.6667 Y=0. Z=0.8377 Ti2NPT= 781 R0=0.5000 RMT=1.8800 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.6667 Z=0.67104000 MULT= 2 ISPLIT= 4 -3: X=0. Y=0.6667 Z=0.17104000 Ti3NPT= 781 R0=0.5000 RMT=1.8800 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.16245000 Y=0.32981000 Z=0.07528000 MULT= 6 ISPLIT= 8 -4: X=0.67019000 Y=0.83264000 Z=0.07528000 -4: X=0.16736000 Y=0.83755000 Z=0.07528000 -4: X=0.67019000 Y=0.83755000 Z=0.57528000 -4: X=0.16736000 Y=0.32981000 Z=0.57528000 -4: X=0.16245000 Y=0.83264000 Z=0.57528000 O 4NPT= 781 R0=0.0001
Re: [Wien] struct file
Dear Gabin and Gerhard Thank you very much I have used the cif2struct file Pablo De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fec...@uni-mainz.de> Enviado: miércoles, 7 de diciembre de 2016 12:03 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] struct file There are two other programms to mention Kalvados comes free and handles a lot of file formats including Wien2k, it is able to remove or check the symmetry and to create supercells Crystalmaker comes for little money and also knows Wien2k Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gs...@crimson.ua.edu] Gesendet: Mittwoch, 7. Dezember 2016 03:06 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] struct file There is makestruct (refer to section "5.1.2 Create the master input file case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]) and structeditor (refer to section "9.26 structeditor" in the usersguide). There are probably many cif programs out there. For example, Bilbao Crystallographic Server has STRCONVERT [ http://www.cryst.ehu.es/cryst/strconvert.html ]. You could likely create a cif file with such a program, then use cif2struct (refer to section "9.18 cif2struct" in the usersguide). On 12/6/2016 6:27 PM, delamora wrote: Dear WIEN2k community, I have the atomic positions of the atoms in a large cell, how can I make the struct file, is there a program other than "Struct Gen" Cheers Pablo de la Mora ___ 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 Messages by Thread - The Mail Archive<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> www.mail-archive.com Messages by Thread [Wien] No convergence during Volume Optimization Abderrahmane Reggad. Re: [Wien] No convergence during Volume Optimization pieper ___ 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] struct file
There are two other programms to mention Kalvados comes free and handles a lot of file formats including Wien2k, it is able to remove or check the symmetry and to create supercells Crystalmaker comes for little money and also knows Wien2k Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gs...@crimson.ua.edu] Gesendet: Mittwoch, 7. Dezember 2016 03:06 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] struct file There is makestruct (refer to section "5.1.2 Create the master input file case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]) and structeditor (refer to section "9.26 structeditor" in the usersguide). There are probably many cif programs out there. For example, Bilbao Crystallographic Server has STRCONVERT [ http://www.cryst.ehu.es/cryst/strconvert.html ]. You could likely create a cif file with such a program, then use cif2struct (refer to section "9.18 cif2struct" in the usersguide). On 12/6/2016 6:27 PM, delamora wrote: Dear WIEN2k community, I have the atomic positions of the atoms in a large cell, how can I make the struct file, is there a program other than "Struct Gen" Cheers Pablo de la Mora ___ 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] struct file
There is makestruct (refer to section "5.1.2 Create the master input file case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]) and structeditor (refer to section "9.26 structeditor" in the usersguide). There are probably many cif programs out there. For example, Bilbao Crystallographic Server has STRCONVERT [ http://www.cryst.ehu.es/cryst/strconvert.html ]. You could likely create a cif file with such a program, then use cif2struct (refer to section "9.18 cif2struct" in the usersguide). On 12/6/2016 6:27 PM, delamora wrote: Dear WIEN2k community, I have the atomic positions of the atoms in a large cell, how can I make the struct file, is there a program other than "Struct Gen" Cheers Pablo de la Mora ___ 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
