<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div>Dear all</div><div>I am making the supercell but when i doped an atom.. i get this problem</div><div><br></div><div> ERROR: (multiplicity of atom 20 )*(number of pointgroup-operations)</div><div> ERROR: is NOT = (number of spacegroup-operations)</div><div> ERROR: MULT: 2 ISYM: 2 NSYM 2</div><div> ERROR: Check your struct file with x sgroup</div><div> ---------- ERROR ------------------</div><div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 21 )*(number of pointgroup-operations)</div><div> ERROR: is NOT = (number of
spacegroup-operations)</div><div> ERROR: MULT: 2 ISYM: 2 NSYM 2</div><div> ERROR: Check your struct file with x sgroup</div><div> ---------- ERROR ------------------</div><div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 22 )*(number of pointgroup-operations)</div><div> ERROR: is NOT = (number of spacegroup-operations)</div><div> ERROR: MULT: 2 ISYM: 2 NSYM 2</div><div> ERROR: Check your struct file with x sgroup</div><div> ---------- ERROR ------------------</div><div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom
23 )*(number of pointgroup-operations)</div><div> ERROR: is NOT = (number of spacegroup-operations)</div><div> ERROR: MULT: 2 ISYM: 2 NSYM 2</div><div> ERROR: Check your struct file with x sgroup</div><div> ---------- ERROR ------------------</div><div> ---------- ERROR ------------------</div><div> ERROR: (multiplicity of atom 24 )*(number of pointgroup-operations)</div><div> ERROR: is NOT = (number of spacegroup-operations)</div><div> ERROR: MULT: 2 ISYM: 2 NSYM 2</div><div> ERROR: Check your struct file with x sgroup</div><div> ---------- ERROR ------------------</div><div>-----> check in
Case.outputs the symmetry operations,</div><div> the point symmetries and compare with results from sgroup</div><div> if you find errors (often from rounding errors of positions), apply x patchsymm</div><div>-----> continue with lstart or edit the Case.struct_st file (c/e/x)</div><div>c</div><div>STOP: YOU MUST FIX your struct file</div><div>YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP ( Case.struct_sgroup )</div><div>AND/OR APPLY x patchsymm; cp Case.struct_patchsymm Case.struct</div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16.363636016845703px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16.363636016845703px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande',
sans-serif; background-color: transparent; font-style: normal;">Please help me.</div><div style="color: rgb(0, 0, 0); font-size: 16.363636016845703px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">With regards</div><div style="color: rgb(0, 0, 0); font-size: 16.363636016845703px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; background-color: transparent; font-style: normal;">KKHAN</div><div><br></div><div><br></div></div></body></html>