<html><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:12pt">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> <blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; margin-top: 5px; padding-left: 5px;"> <div style="font-family: bookman old style, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> saurabh samant <saurabhsamant9@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> wien@zeus.theochem.tuwien.ac.at <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> <div class="y_msg_container"><br>
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>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br><br><br></div> </div> </div> </blockquote> </div></div></body></html>