<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=iso-8859-1">
<META content="MSHTML 6.00.2900.2802" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=Arial size=2>Hello Wien users,</FONT></DIV>
<DIV><FONT face=Arial size=2>I constructed a 222 supercell of SiC (cubic) in
phonon, transferred it to Wien and ran init_phonon_lapw. This was okay. But when
I tried the next step, run_phonon (after modifying the script for 4 cases) the
calculations stop after lapw0. The error file reads </FONT></DIV>
<DIV><FONT face=Arial size=2>'ROTDEF' - no symmetry operation
found.<BR> 'ROTDEF' - 1 1 </FONT></DIV>
<DIV><FONT face=Arial size=2>This happens in all 4 cases. </FONT></DIV>
<DIV><FONT face=Arial size=2>I have successfully done this on SiC 111 supercell
using the same inputs which I list here below :</FONT></DIV>
<DIV><FONT face=Arial size=2>1) Optimised cell dimensions from Wien as
input for PHONON and .d45 file read into Wien</FONT></DIV>
<DIV><FONT face=Arial size=2>2) RMT : 1.9</FONT></DIV>
<DIV><FONT face=Arial size=2>3) nn : 2.1</FONT></DIV>
<DIV><FONT face=Arial size=2>4) SiC 222 had 64 atoms but due to multiplicity it
is reduced to 24. I get warnings for "mult not equal" "ityp not equal" and check
outputnn file"</FONT></DIV>
<DIV><FONT face=Arial size=2>5) The cell structure changes from the
input FCC to P-type after nn is run. </FONT></DIV>
<DIV><FONT face=Arial size=2>6) In the option 'Do you want to use the new
case_x.struct.nn file I gave "n".</FONT></DIV>
<DIV><FONT face=Arial size=2>7) I get further warnings "structure file is not
consistent with the spacegroup found".</FONT></DIV>
<DIV><FONT face=Arial size=2>8) In spite of these dstart seems to run okay for
all 4 cases.</FONT></DIV>
<DIV><FONT face=Arial size=2>Only when I start run_phonon the problem starts and
the calculations do not proceed beyond lapw0.</FONT></DIV>
<DIV><FONT face=Arial size=2>I have tried many ways to resolve the problem but
am still stuck.</FONT></DIV>
<DIV><FONT face=Arial size=2>Please help.</FONT></DIV>
<DIV><FONT face=Arial size=2>Thank you in advance</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV>
<DIV><FONT face=Arial
size=2>-----------------------------------------------------------------------------------------<BR>Dr
(Ms) Chandrika Varadachari<BR>Raman Centre for Applied and Interdisciplinary
Sciences<BR>16A Jheel Road<BR>Calcutta 700075<BR>India<BR>Tel :
91-33-24830029<BR>Fax : 91-33-24180610<BR>web : <A
href="http://www.rcais.org.in">www.rcais.org.in</A></FONT></DIV></BODY></HTML>