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<DIV dir=ltr><FONT face=Arial color=#000000 size=2>Dear wien users,</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>How does one use non-default local rotation
matrices? (Non-default means : I choose another matrix than the one
proposed by sgroup or symmetry). Is one free to use any matrix or are
there restrictions? Is further editing of case.struct necessary? Any
tips and tricks?</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>I had thought of simply editing case.struct
(changing ROTLOC's, in my case to a completely arbitrary rotation away from all
symmetric directions) and case.in2 (adding all l,m - components). After
that, lstart, kgen, dstart, run_lapw.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>Unfortunately, this doesn't seem to work
(dstart and lapw0 give results that deviate from a calculation with the default
ROTLOC, and after that lapw1 crashes with SECLR4 error).</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>I'm using a fairly simple case.struct
(careful : some tabs misbehaved when copying)</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>jaws> more
draai.struct<BR>MnO2</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>P LATTICE,NONEQUIV. ATOMS
2<BR>MODE OF CALC=RELA unit=ang<BR> 8.322357 8.322357 5.434855
90.000000 90.000000 90.000000<BR>ATOM -1: X=0.00000000 Y=0.00000000
Z=0.00000000<BR> MULT=
2
ISPLIT=99<BR> -1: X=0.50000000 Y=0.50000000
Z=0.50000000<BR>Mn NPT=
781 R0=0.00005000 RMT= 2.0000 Z:
25.0<BR>LOCAL ROT MATRIX:
-0.2126195-0.8648664-0.4547516<BR>
0.5708473-0.1098742-0.2417957<BR>
0.1591555-0.4898303 0.8571673<BR>ATOM -2: X=0.30500000 Y=0.69500000
Z=0.00000000<BR> MULT=
4
ISPLIT=99<BR> -2: X=0.69500000 Y=0.30500000
Z=0.00000000<BR> -2: X=0.19500000 Y=0.19500000
Z=0.50000000<BR> -2: X=0.80500000 Y=0.80500000
Z=0.50000000<BR>O
NPT= 781 R0=0.00010000 RMT= 1.5500
Z: 8.0<BR>LOCAL ROT MATRIX:
-0.2224228-0.9672608-0.1222074<BR>
-1.0403100
0.2410450-0.1682040<BR>
0.1921547 0.0793967-0.9781476<BR> 16 NUMBER
OF SYMMETRY OPERATIONS<BR>-1 0 0 0.0000000<BR> 0-1 0 0.0000000<BR> 0
0-1 0.0000000<BR> 1<BR>-1 0 0
0.0000000<BR> 0-1 0 0.0000000<BR> 0 0 1
0.0000000<BR> 2<BR> 0-1 0
0.0000000<BR>-1 0 0 0.0000000<BR> 0 0-1
0.0000000<BR> 3<BR> 0-1 0
0.0000000<BR>-1 0 0 0.0000000<BR> 0 0 1
0.0000000<BR> 4<BR> 0 1 0
0.0000000<BR> 1 0 0 0.0000000<BR> 0 0-1
0.0000000<BR> 5<BR> 0 1 0
0.0000000<BR> 1 0 0 0.0000000<BR> 0 0 1
0.0000000<BR> 6<BR> 1 0 0
0.0000000<BR> 0 1 0 0.0000000<BR> 0 0-1
0.0000000<BR> 7<BR> 1 0 0
0.0000000<BR> 0 1 0 0.0000000<BR> 0 0 1
0.0000000<BR> 8<BR> 0 1 0
0.5000000<BR>-1 0 0 0.5000000<BR> 0 0 1
0.5000000<BR> 9<BR> 0-1 0
0.5000000<BR> 1 0 0 0.5000000<BR> 0 0-1
0.5000000<BR> 10<BR> 0-1 0
0.5000000<BR> 1 0 0 0.5000000<BR> 0 0 1
0.5000000<BR> 11<BR>-1 0 0 0.5000000<BR> 0 1
0 0.5000000<BR> 0 0-1 0.5000000<BR> 12<BR>-1
0 0 0.5000000<BR> 0 1 0 0.5000000<BR> 0 0 1
0.5000000<BR> 13<BR> 1 0 0
0.5000000<BR> 0-1 0 0.5000000<BR> 0 0-1
0.5000000<BR> 14<BR> 1 0 0
0.5000000<BR> 0-1 0 0.5000000<BR> 0 0 1
0.5000000<BR> 15<BR> 0 1 0 0.5000000<BR>-1 0
0 0.5000000<BR> 0 0-1 0.5000000<BR>
16<BR></FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>default ROTLOC's are</FONT></DIV>
<DIV dir=ltr>LOCAL ROT MATRIX: 0.7071068 0.7071068
0.0000000<BR>
-0.7071068 0.7071068
0.0000000<BR>
0.0000000 0.0000000 1.0000000<BR>and</DIV>
<DIV dir=ltr>LOCAL ROT MATRIX: 0.0000000
0.7071068-0.7071068<BR>
0.0000000 0.7071068
0.7071068<BR>
1.0000000 0.0000000 0.0000000<BR></DIV>
<DIV dir=ltr>default case.in2 is </DIV>
<DIV dir=ltr> 0 0 2 0 2 2 4 0 4 2 4 4
6 0 6 2 6 4 6 6<BR> 0 0 1 0 2 0 2
2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5
4 6 0 6 2 6 4 6 6</DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr>modified case.in2 is</DIV>
<DIV dir=ltr> 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1
2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3<BR> 4
0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5
1 -5 1 5 2 -5 2 5 3 -5 3<BR> 5 4 -5 4 5 5 -5 5 6
0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6
5 6 6<BR> -6 6<BR> 0 0 1 0 1 1 -1 1 2 0
2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3
3<BR> 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4
4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3<BR> 5 4 -5
4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6
4 -6 4 6 5 -6 5 6 6<BR> -6 6<BR></DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr>spacegroup is 136 (P 42/m n m)</DIV>
<DIV dir=ltr>(pointgroups mmm and mm2)</DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr><FONT face=Arial size=2> </DIV></FONT>
<DIV dir=ltr> </DIV>
<DIV dir=ltr>Thanks,</DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2></FONT> </DIV></DIV>
<DIV id=idSignature65017 dir=ltr>
<DIV><FONT face=Arial color=#000000 size=2></FONT>Kevin Jorissen</DIV>
<DIV> </DIV>
<DIV>EMAT - Electron Microscopy for Materials Science (<A
href="http://webhost.ua.ac.be/emat/">http://webhost.ua.ac.be/emat/</A>)</DIV>
<DIV>Dept. of Physics</DIV>
<DIV> </DIV>
<DIV>UA - Universiteit Antwerpen</DIV>
<DIV>Groenenborgerlaan 171</DIV>
<DIV>B-2020 Antwerpen</DIV>
<DIV>Belgium</DIV>
<DIV> </DIV>
<DIV>tel +32 3 2653249</DIV>
<DIV>fax + 32 3 2653257</DIV>
<DIV>e-mail <A
href="mailto:kevin.jorissen@ua.ac.be">kevin.jorissen@ua.ac.be</A></DIV>
<DIV> </DIV></DIV></BODY></HTML>