<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 users</div><div>Please help me. I have the problem in initializtion of the the compound K10Sn3(P2Se6)4.</div><div> <span style="color: rgb(205, 35, 44);">---------- ERROR ------------------</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);"> ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations)</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);"> ERROR: is NOT = (number of spacegroup-operations)</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);"> ERROR: MULT: 18 ISYM: 1
NSYM 6</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);"> ERROR: Check your struct file with x sgroup </span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);"> ---------- ERROR ------------------</span><br> This error repeat for all atoms in same way <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">After that I run "x sgroup"<br></div>and copied K10Sn3(P2Se6)4.struct_sgroup to K10Sn3(P2Se6)4.struct and start initialization. It again give the folling error<br><span style="color: rgb(205, 35, 44);">> symmetry (19:45:14) 0.004u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w</span><br style="color: rgb(205, 35, 44);"><span
style="color: rgb(205, 35, 44);"> ---------- ERROR ------------------</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);"> ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations)</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);"> ERROR: is NOT = (number of spacegroup-operations)</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);"> ERROR: MULT: 6 ISYM: 6 NSYM 6</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);"> ERROR: Check your struct file with x sgroup </span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35,
44);"> ---------- ERROR ------------------</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);">-----> check in K10P8Se24Sn3.outputs the symmetry operations, </span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);"> the point symmetries and compare with results from sgroup</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);">-----> continue with lstart or edit the K10P8Se24Sn3.struct_st file (c/e/x)</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);">c</span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);">STOP: YOU MUST FIX your struct file </span><br style="color: rgb(205, 35, 44);"><span style="color: rgb(205, 35, 44);">[khan@hpc K10P8Se24Sn3]$ </span><br style="color: rgb(205, 35, 44);"><br></div></body></html>