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
