<DIV>Dear wien users;</DIV>
<DIV> </DIV>
<DIV>I'm trying to initialize a calculation for the tetragonal structure of KDP following the sequence of steps in "WIEN in a BOX". My calculation is for the primitive unit cell which is not tetragonal and contains two formula units. After running successfully the first steps, the program gives the follow error messages in outputs (see attached file):</DIV>
<DIV> </DIV>
<DIV>The (multiplicity of this atom) * (number of pointgroup-operations) is NOT = (number of spacegroup-operations)</DIV>
<DIV> </DIV>
<DIV>Checking the structure file with sgroup gave no messages.</DIV>
<DIV> </DIV>
<DIV>Regards,</DIV>
<DIV> </DIV>
<DIV>Harry Gotsis</DIV><p><hr SIZE=1>
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