[Wien] warning: !!! Struct file is not consistent with space group found
Thanks a lot for such a systematic discussion. It helped me. I believe the following will help you. You ignored several warnings, so probably your calculation is incorrect. In case you did not mention but have the warnings from nn: WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015966.html Usually, you want to accept use of the new struct file (case.struct_nn) to remove these warnings. Regarding warning: !!! Struct file is not consistent with space group found, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012291.html /As long as sgroup does not further split your atomic positions, usually // //there's no need to accept sgroup changes/ [by using case.struct_sgroup]/, because sometimes sgroup also // //changes the unit cell, // //But if you neglect sgroup, make sure you read carefully the case.outputs // //file (step symmetry) and there are no ERRORS there ! (shift of origin; // //or symmetry operations and multiplicity are inconsistent, )/ Regarding STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014721.html The error was removed by shifting all the atoms by the translation in case.outputs. On 1/12/2013 12:06 AM, Uday wrote: Dear Prof. Blaha and WIEN2K users I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129 P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms and I replaced one atom with another impurity atom and started init_lapw. After nn calculation it takes a different spacegroup with a warning warning: !!! Struct file is not consistent with space group found. Then it stopped by leaving a message STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL So, according to your manual again I replace another one or two toms with special levels with numbering (like Cr1, Cr2 or O 4). After doing that the same warning persist but I could go forward with the SCF calculation and calculated the DOS and others. Is this calculation correct keeping in mind that the initial calculation warned? Later on I noticed that the warning remain persist whatever supercell I make (2x2x1 or 1x1x2) or whatever atoms I replaced with impurity atoms in the supercell. Any help would be greatly appreciated. With Regards, Uday Research scholar Dept. of Physics IIT Kanpur India ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] warning: !!! Struct file is not consistent with space group found
Dear Prof. Blaha and WIEN2K users I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129 P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms and I replaced one atom with another impurity atom and started init_lapw. After nn calculation it takes a different spacegroup with a warning warning: !!! Struct file is not consistent with space group found. Then it stopped by leaving a message STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL So, according to your manual again I replace another one or two toms with special levels with numbering (like Cr1, Cr2 or O 4). After doing that the same warning persist but I could go forward with the SCF calculation and calculated the DOS and others. Is this calculation correct keeping in mind that the initial calculation warned? Later on I noticed that the warning remain persist whatever supercell I make (2x2x1 or 1x1x2) or whatever atoms I replaced with impurity atoms in the supercell. Any help would be greatly appreciated. With Regards, Uday Research scholar Dept. of Physics IIT Kanpur India
[Wien] warning: !!! Struct file is not consistent with space group found
I believe the following will help you. You ignored several warnings, so probably your calculation is incorrect. In case you did not mention but have the warnings from nn: WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015966.html Usually, you want to accept use of the new struct file (case.struct_nn) to remove these warnings. Regarding warning: !!! Struct file is not consistent with space group found, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012291.html /As long as sgroup does not further split your atomic positions, usually // //there's no need to accept sgroup changes/ [by using case.struct_sgroup]/, because sometimes sgroup also // //changes the unit cell, // //But if you neglect sgroup, make sure you read carefully the case.outputs // //file (step symmetry) and there are no ERRORS there ! (shift of origin; // //or symmetry operations and multiplicity are inconsistent, )/ Regarding STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014721.html The error was removed by shifting all the atoms by the translation in case.outputs. On 1/12/2013 12:06 AM, Uday wrote: Dear Prof. Blaha and WIEN2K users I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129 P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms and I replaced one atom with another impurity atom and started init_lapw. After nn calculation it takes a different spacegroup with a warning warning: !!! Struct file is not consistent with space group found. Then it stopped by leaving a message STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL So, according to your manual again I replace another one or two toms with special levels with numbering (like Cr1, Cr2 or O 4). After doing that the same warning persist but I could go forward with the SCF calculation and calculated the DOS and others. Is this calculation correct keeping in mind that the initial calculation warned? Later on I noticed that the warning remain persist whatever supercell I make (2x2x1 or 1x1x2) or whatever atoms I replaced with impurity atoms in the supercell. Any help would be greatly appreciated. With Regards, Uday Research scholar Dept. of Physics IIT Kanpur India -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130112/fd9d1fe9/attachment.htm
[Wien] warning: !!! Struct file is not consistent with space group found
Hi Gavin, Can you try this link convert and edit structure and tell me your opinion please and if it can help us: http://www.cryst.ehu.es/cgi-bin/cryst/programs/mcif2vesta/index.php just check it offers to add atoms and change the symmetry. I would like to know your opinion. Thanks in advance for your help. Mohamed De?: Gavin Abo gsabo at crimson.ua.edu ??: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Envoy? le : Samedi 12 janvier 2013 15h30 Objet?: Re: [Wien] warning: !!! Struct file is not consistent with space group found I believe the following will help you. You ignored several warnings, so probably your calculation is incorrect. In case you did not mention but have the warnings from nn: WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015966.html Usually, you want to accept use of the new struct file (case.struct_nn) to remove these warnings. Regarding warning: !!! Struct file is not consistent with space group found, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012291.html As long as sgroup does not further split your atomic positions, usually there's no need to accept sgroup changes [by using case.struct_sgroup], because sometimes sgroup also changes the unit cell, But if you neglect sgroup, make sure you read carefully the case.outputs file (step symmetry) and there are no ERRORS there ! (shift of origin; or symmetry operations and multiplicity are inconsistent, ) Regarding STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014721.html The error was removed by shifting all the atoms by the translation in case.outputs. On 1/12/2013 12:06 AM, Uday wrote: Dear Prof. Blaha and WIEN2K users I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129 P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms and I replaced one atom with another impurity atom and started init_lapw. After nn calculation it takes a different spacegroup with a warning warning: !!! Struct file is not consistent with space group found. Then it stopped by leaving a message STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL So, according to your manual again I replace another one or two toms with special levels with numbering (like Cr1, Cr2 or O 4). After doing that the same warning persist but I could go forward with the SCF calculation and calculated the DOS and others. Is this calculation correct keeping in mind that the initial calculation warned? Later on I noticed that the warning remain persist whatever supercell I make (2x2x1 or 1x1x2) or whatever atoms I replaced with impurity atoms in the supercell. Any help would be greatly appreciated. With Regards, Uday Research scholar Dept. of Physics IIT Kanpur India ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130112/1b60ddf8/attachment.htm
