<div dir="ltr">Hi Khan,<div><br></div><div style> Did you apply x patchsymm ?</div><div style> All the best,</div><div style> Luis</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
2014-04-15 6:21 GMT-03:00 kalsoom Khan <span dir="ltr"><<a href="mailto:kkkhan.queen@yahoo.com" target="_blank">kkkhan.queen@yahoo.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-size:12pt;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif"><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="font-style:normal;font-size:16.363636016845703px;background-color:transparent;font-family:HelveticaNeue,'Helvetica Neue',Helvetica,Arial,'Lucida Grande',sans-serif">
<br></div><div style="font-style:normal;font-size:16.363636016845703px;background-color:transparent;font-family:HelveticaNeue,'Helvetica Neue',Helvetica,Arial,'Lucida Grande',sans-serif">Please help me.</div>
<div style="font-style:normal;font-size:16.363636016845703px;background-color:transparent;font-family:HelveticaNeue,'Helvetica Neue',Helvetica,Arial,'Lucida Grande',sans-serif">With regards</div><div style="font-style:normal;font-size:16.363636016845703px;background-color:transparent;font-family:HelveticaNeue,'Helvetica Neue',Helvetica,Arial,'Lucida Grande',sans-serif">
KKHAN</div><div><br></div><div><br></div></div></div><br>_______________________________________________<br>
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