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 >