<div>Hi Micheal & all Wien users,<BR>Thanks for your suggestion and sorry for late response.<BR>Now struct file and space group both are o.k. Supercell (with vacuum slab) is also generated nicely in Wien2k.</div> <div>But a new problem arises in scf calculation for supercell (ROTDEF error in dstart).Then I have tried to do a simple scf calculation using your structure file.I have faced following problems in init_lapw:<BR>Error message in case.outputs file:<BR>The(multiplicity of this atom)*(number of point group operations)is NOT= (number of space group operations).<BR> Further continuing the calculation:<BR> dstart ROTDEF-error<BR>(2)Error massage:<BR> dstart.error<BR> ROTDEF: No symmetry operation found.<BR> ROTDEF: for jatom and index 1 2<BR> ROTDEF: atomposition of jatom 0.6666667 0.3333333 0.18525333<BR> ROTDEF:
atomposition of index 0.0000000 0.0000000 0.85192000<BR>Please suggest me.<BR>Swati</div> <div> </div> <div> </div> <div> </div> <div> </div> <div><B><I>Michael Fischer <dommiguel@gmx.de></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Hello,<BR><BR>you still have a problem, because you did not complete apply the <BR>correction. Taking eg. the position<BR>(0.30625 0 0.75)<BR>The translations<BR>(2/3,1/3,1/3) +<BR>(1/3,2/3,2/3) +<BR>should lead to:<BR>0.97291667 0.33333333 0.08333333<BR>0.63598333 0.66666667 0.41666667<BR>The corresponding positions you calculated are:<BR>X= 0.97291000 (!) Y=0.33333333 Z=0.08333333<BR>X= 0.63958000 (!) Y=0.66666667 Z=0.41666667<BR>Briefly speaking, you only corrected some of the positions (those where <BR>the need for correction is obvious), but not all of them!<BR>I have attached a corrected Struct-File and the
corresponding output of <BR>sgroup, arriving in space group 167. Note that I did not adjust the <BR>RMTs, but used default values.<BR><BR>Greetings<BR>Michael_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR>