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<DIV><FONT face=Arial size=2>Hello Wien users,</FONT></DIV>
<DIV><FONT face=Arial size=2>I have been trying to resolve a problem with phonon
lapw (including writing to this site). I would much appreciate any suggestions.
</FONT></DIV>
<DIV><FONT face=Arial size=2>I have generated a supercell (.d45) file using the
software Phonon. The system is cubic SiC ( supercell contains 64 atoms).
The input data used were the minimum obtained after volume
optimisation with Wien2k (a=b=c= 4.129142 Ang). In Phonon I used
: <FONT face="Times New Roman" size=3>No. of non-eq. elastic: 0<BR>No. of
non-eq. displacive particles : 2</FONT></FONT></DIV>
<DIV>Supercell : 2x2x2<FONT face=Arial size=2></DIV></FONT>
<DIV><FONT face=Arial size=2>The .d45 file was then transferred to Wien2k.
</FONT></DIV>
<DIV><FONT face=Arial size=2>After running init_phonon_lapw with the
options RMT = 1.6 (we got this RMT after volume optimisation)and atom number
range 1-64 we get the error :</FONT></DIV>
<DIV> <FONT face=Arial size=2>Mult not equal Please check
outputnn</FONT></DIV>
<DIV>
<DIV><FONT face=Arial size=2>ityp not equal Please check outputnn</FONT></DIV>
<DIV><FONT face=Arial size=2>In output nn file I find that the number of
inequivalent atoms has changed from 64 to 24.</FONT></DIV>
<DIV><FONT face=Arial size=2>Please suggest what I could do</FONT></DIV>
<DIV><FONT face=Arial size=2>Thanks in advance,</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV></DIV></BODY></HTML>