The structure file sent was not correct -- it has no symmetry operations! If this is the one used then it will not work. You would need to go through the initialization properly accepting the suggested changes.<br><br><div class="gmail_quote">
On Tue, Apr 23, 2013 at 7:20 AM, Masood Yousaf <span dir="ltr"><<a href="mailto:masoodyousaf1@yahoo.com" target="_blank">masoodyousaf1@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Saurabh Samanta<br>
<br>
Structure file seems correct. Try adjusting internal free parameter e.g; 0.265 or round off.
<br>
<br>
<div>Best wishes<br>
Masood <br>
Universiti Tecknologi Malaysia<br>
<br>
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<font face="Arial"><b><span style="font-weight:bold">From:</span></b> saurabh samant <<a href="mailto:saurabhsamant9@gmail.com" target="_blank">saurabhsamant9@gmail.com</a>><br>
<b><span style="font-weight:bold">To:</span></b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>
<br>
<b><span style="font-weight:bold">Sent:</span></b> Tuesday, April 23, 2013 5:52 PM<br>
<b><span style="font-weight:bold">Subject:</span></b> [Wien] (no subject)<br>
</font></div>
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Dear Peter Blaha & wien2k users,<br>
I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State<br>
Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2),<br>
coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and<br>
(.2654,.2654,.2654) respectively with RMTs [Zn=2.4, Al=2.2, O=1.2).<br>
The following struct.file is created.<br>
znal2o4<br>
F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m<br>
MODE OF CALC=RELA unit=ang<br>
15.289969 15.289969 15.289969 90.000000 90.000000 90.000000<br>
ATOM -1: X=0.12500000 Y=0.12500000 Z=0.12500000<br>
MULT= 2 ISPLIT= 8<br>
ATOM -1:X= 0.87500000 Y=0.87500000 Z=0.87500000<br>
Zn NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 30.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
MULT= 4 ISPLIT= 8<br>
ATOM 2:X= 0.50000000 Y=0.75000000 Z=0.75000000<br>
ATOM 2:X= 0.75000000 Y=0.75000000 Z=0.50000000<br>
ATOM 2:X= 0.75000000 Y=0.50000000 Z=0.75000000<br>
Al NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>
ATOM 3: X=0.26540000 Y=0.26540000 Z=0.26540000<br>
MULT= 8 ISPLIT= 8<br>
ATOM 3:X= 0.73460000 Y=0.73460000 Z=0.73460000<br>
ATOM 3:X= 0.73460000 Y=0.51540000 Z=0.51540000<br>
ATOM 3:X= 0.26540000 Y=0.98460000 Z=0.98460000<br>
ATOM 3:X= 0.98460000 Y=0.98460000 Z=0.26540000<br>
ATOM 3:X= 0.51540000 Y=0.51540000 Z=0.73460000<br>
ATOM 3:X= 0.51540000 Y=0.73460000 Z=0.51540000<br>
ATOM 3:X= 0.98460000 Y=0.26540000 Z=0.98460000<br>
O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>
0 NUMBER OF SYMMETRY OPERATIONS<br>
Please confirm that my struct.file is correct.<br>
After initializing sucessfully with RmtKmax=7 & 100 k points in the<br>
whole BZ, while running SCF I got a ROTDEF error. I am sending the<br>
mixer.error file for your reference.<br>
'ROTDEF' - no symmetry operation found.<br>
'ROTDEF' - for jatom, index 2 4<br>
'ROTDEF' - atomposition of jatom 0.5000000 0.5000000 0.5000000<br>
'ROTDEF' - atomposition of index 0.5000000 0.7500000 0.7500000<br>
Plz help me to pinpoint the problem.<br>
Thanking you,<br>
Saurabh Samanta<br>
Ph.D. student<br>
NIT raipur<br>
India<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi