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>