Dear Jinjan,<div><br></div><div>I do not use that server -- I always use Cryscon and ALWAYS look at the structure before doing anything else.</div><div><br></div><div>Did you try just importing a cif file using cif2struct, then letting Wien2k transform the structure? This normally works although Wien2k sometimes forces gamma to be > 90 which while technically correct is inconvenient. (I think this should be changed, a useful mini project for someone.) If needed "x patchsymm" will pick up on problems.<br>
<br><div class="gmail_quote">On Tue, Jan 15, 2013 at 3:06 AM, Jinjan Ren <span dir="ltr"><<a href="mailto:ren@uni-muenster.de" target="_blank">ren@uni-muenster.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Laurence Marks:<br>
Thank you very much for your email.you are right. The structure<br>
should be wrong. But I don't know where is the wrong of the<br>
structure. The initinal structure of this C2/m (12). But in<br>
wien2k, there is no such space. So I convert convert C2/m to<br>
B2/m as with setstru<br>
(<a href="http://www.cryst.ehu.es/cryst/setstru.html" target="_blank">http://www.cryst.ehu.es/cryst/setstru.html</a>). Do you think this<br>
is ok. The initial and fina structure is :<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Setting Transformation<br>
Initial structure<br>
Initial Setting: (12) C2/m<br>
12<br>
4.278 10.099 15.375 130.97 90 90<br>
6<br>
Au 1 - 0.000000 0.123880 0.911190<br>
La 1 - 0.500000 0.310770 0.131320<br>
La 2 - 0.000000 0.732630 0.672920<br>
P 1 - 0.000000 0.449600 0.046300<br>
P 2 - 0.500000 0.974100 0.852600<br>
O 1 - 0.000000 0.368300 0.221000<br>
<br>
Final structure<br>
Final Setting: B2/m11 (12)<br>
12 #B2/m11<br>
10.0990 15.3750 4.2780 90.00 90.00 130.97<br>
6<br>
Au 1 - 0.123880 0.911190 0.000000<br>
La 1 - 0.310770 0.131320 0.500000<br>
La 2 - 0.732630 0.672920 0.000000<br>
P 1 - 0.449600 0.046300 0.000000<br>
P 2 - 0.974100 0.852600 0.500000<br>
O 1 - 0.368300 0.221000 0.000000<br>
<br>
<br>
Transformation matrix (P, p): b,c,a; 0,0,0<br>
Matrix form:<br>
(P, p) = [ 0 0 1 ] [ 0]<br>
[ 1 0 0 ] [ 0]<br>
[ 0 1 0 ] [ 0]<br>
<br>
Atoms Data:<br>
AT. WP SS Initial setting<br>
Atomic Orbit Final setting<br>
Atomic orbit<br>
Au1 8j x,y,z 1 (0.000000,0.123880,0.911190)<br>
(0.000000,0.123880,0.088810)<br>
(0.000000,0.876120,0.088810)<br>
(0.000000,0.876120,0.911190)<br>
(0.500000,0.623880,0.911190)<br>
(0.500000,0.623880,0.088810)<br>
(0.500000,0.376120,0.088810)<br>
(0.500000,0.376120,0.911190) (0.123880,0.911190,0.000000)<br>
(0.123880,0.088810,0.000000)<br>
(0.876120,0.088810,0.000000)<br>
(0.876120,0.911190,0.000000)<br>
(0.623880,0.911190,0.500000)<br>
(0.623880,0.088810,0.500000)<br>
(0.376120,0.088810,0.500000)<br>
(0.376120,0.911190,0.500000)<br>
La1 8j x,y,z 1 (0.500000,0.310770,0.131320)<br>
(0.500000,0.310770,0.868680)<br>
(0.500000,0.689230,0.868680)<br>
(0.500000,0.689230,0.131320)<br>
(0.000000,0.810770,0.131320)<br>
(0.000000,0.810770,0.868680)<br>
(0.000000,0.189230,0.868680)<br>
(0.000000,0.189230,0.131320) (0.310770,0.131320,0.500000)<br>
(0.310770,0.868680,0.500000)<br>
(0.689230,0.868680,0.500000)<br>
(0.689230,0.131320,0.500000)<br>
(0.810770,0.131320,0.000000)<br>
(0.810770,0.868680,0.000000)<br>
(0.189230,0.868680,0.000000)<br>
(0.189230,0.131320,0.000000)<br>
La2 8j x,y,z 1 (0.000000,0.732630,0.672920)<br>
(0.000000,0.732630,0.327080)<br>
(0.000000,0.267370,0.327080)<br>
(0.000000,0.267370,0.672920)<br>
(0.500000,0.232630,0.672920)<br>
(0.500000,0.232630,0.327080)<br>
(0.500000,0.767370,0.327080)<br>
(0.500000,0.767370,0.672920) (0.732630,0.672920,0.000000)<br>
(0.732630,0.327080,0.000000)<br>
(0.267370,0.327080,0.000000)<br>
(0.267370,0.672920,0.000000)<br>
(0.232630,0.672920,0.500000)<br>
(0.232630,0.327080,0.500000)<br>
(0.767370,0.327080,0.500000)<br>
(0.767370,0.672920,0.500000)<br>
P1 8j x,y,z 1 (0.000000,0.449600,0.046300)<br>
(0.000000,0.449600,0.953700)<br>
(0.000000,0.550400,0.953700)<br>
(0.000000,0.550400,0.046300)<br>
(0.500000,0.949600,0.046300)<br>
(0.500000,0.949600,0.953700)<br>
(0.500000,0.050400,0.953700)<br>
(0.500000,0.050400,0.046300) (0.449600,0.046300,0.000000)<br>
(0.449600,0.953700,0.000000)<br>
(0.550400,0.953700,0.000000)<br>
(0.550400,0.046300,0.000000)<br>
(0.949600,0.046300,0.500000)<br>
(0.949600,0.953700,0.500000)<br>
(0.050400,0.953700,0.500000)<br>
(0.050400,0.046300,0.500000)<br>
P2 8j x,y,z 1 (0.500000,0.974100,0.852600)<br>
(0.500000,0.974100,0.147400)<br>
(0.500000,0.025900,0.147400)<br>
(0.500000,0.025900,0.852600)<br>
(0.000000,0.474100,0.852600)<br>
(0.000000,0.474100,0.147400)<br>
(0.000000,0.525900,0.147400)<br>
(0.000000,0.525900,0.852600) (0.974100,0.852600,0.500000)<br>
(0.974100,0.147400,0.500000)<br>
(0.025900,0.147400,0.500000)<br>
(0.025900,0.852600,0.500000)<br>
(0.474100,0.852600,0.000000)<br>
(0.474100,0.147400,0.000000)<br>
(0.525900,0.147400,0.000000)<br>
(0.525900,0.852600,0.000000)<br>
O1 8j x,y,z 1 (0.000000,0.368300,0.221000)<br>
(0.000000,0.368300,0.779000)<br>
(0.000000,0.631700,0.779000)<br>
(0.000000,0.631700,0.221000)<br>
(0.500000,0.868300,0.221000)<br>
(0.500000,0.868300,0.779000)<br>
(0.500000,0.131700,0.779000)<br>
(0.500000,0.131700,0.221000) (0.368300,0.221000,0.000000)<br>
(0.368300,0.779000,0.000000)<br>
(0.631700,0.779000,0.000000)<br>
(0.631700,0.221000,0.000000)<br>
(0.868300,0.221000,0.500000)<br>
(0.868300,0.779000,0.500000)<br>
(0.131700,0.779000,0.500000)<br>
(0.131700,0.221000,0.500000)<br>
<br>
<br>
Bilbao Crystallographic Server<br>
<a href="http://www.cryst.ehu.es" target="_blank">http://www.cryst.ehu.es</a> For comments, please mail to<br>
<a href="mailto:cryst@wm.lc.ehu.es">cryst@wm.lc.ehu.es</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
Laurence Marks wrote on 2013-01-14:<br>
> Your structure is wrong. RMTs of 1.1 for Au and La are unphysically<br>
> small,<br>
> they should be at least 2.0. And, before you ask, how it is wrong I<br>
> do not<br>
> know<br>
<br>
> On Mon, Jan 14, 2013 at 11:51 AM, Jinjan Ren <<a href="mailto:ren@uni-muenster.de">ren@uni-muenster.de</a>><br>
> wrote:<br>
<br>
> > Dear all:<br>
> > when I do the calculation for AuLa2OP2. I always has the<br>
> > problem:<br>
<br>
<br>
> > :WARNING: 0.031 Au CORE electrons leak out of MT-sphere !!!!<br>
> > :WARNING: Rerun lstart with lower E-core separation energy (or<br>
> > increase<br>
> > sphere size)<br>
<br>
> > :WARNING: 0.414 La CORE electrons leak out of MT-sphere !!!!<br>
> > :WARNING: Rerun lstart with lower E-core separation energy (or<br>
> > increase<br>
> > sphere size)<br>
<br>
> > :WARNING: 0.414 La CORE electrons leak out of MT-sphere !!!!<br>
> > :WARNING: Rerun lstart with lower E-core separation energy (or<br>
> > increase<br>
> > sphere size)<br>
<br>
> > :WARNING: 0.174 P CORE electrons leak out of MT-sphere !!!!<br>
> > :WARNING: Rerun lstart with lower E-core separation energy (or<br>
> > increase<br>
> > sphere size)<br>
> > :WARNING: ORBITAL: 2P* -9.172 -9.141<br>
> > :WARNING: ORBITAL: 2P -9.104 -9.074<br>
<br>
> > :WARNING: 0.174 P CORE electrons leak out of MT-sphere !!!!<br>
> > :WARNING: Rerun lstart with lower E-core separation energy (or<br>
> > increase<br>
> > sphere size)<br>
> > :WARNING: ORBITAL: 2P* -9.172 -9.141<br>
> > :WARNING: ORBITAL: 2P -9.104 -9.074<br>
> > LSTART ENDS<br>
> > 0.952u 0.052s 0:00.98 102.0% 0+0k 0+2640io 0pf<br>
<br>
> > I have tried the value of Ry from -6 to -12, when the values are<br>
> > from -6 to<br>
> > -10 above problems always there. But when I set the value to be<br>
> > more than<br>
> > -10<br>
> > another problem is:<br>
<br>
> > forrtl: severe (24): end-of-file during read, unit -4, file stdin<br>
> > Image PC Routine Line<br>
> > Source<br>
> > lstart 00000000004AB271 Unknown Unknown<br>
> > Unknown<br>
> > lstart 00000000004AA245 Unknown Unknown<br>
> > Unknown<br>
> > lstart 000000000045AABA Unknown Unknown<br>
> > Unknown<br>
> > lstart 0000000000424205 Unknown Unknown<br>
> > Unknown<br>
> > lstart 00000000004239FA Unknown Unknown<br>
> > Unknown<br>
> > lstart 0000000000440C81 Unknown Unknown<br>
> > Unknown<br>
> > lstart 000000000043E9B0 Unknown Unknown<br>
> > Unknown<br>
> > lstart 000000000040F23B MAIN__ 63<br>
> > lstart.f<br>
> > lstart 000000000040363C Unknown Unknown<br>
> > Unknown<br>
> > libc.so.6 00002AE235EDE586 Unknown Unknown<br>
> > Unknown<br>
> > lstart 0000000000403539 Unknown Unknown<br>
> > Unknown<br>
> > 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>
> > error: command /opt/w2k/lstart lstart.def failed<br>
<br>
<br>
> > The distance between the nuclei are:<br>
<br>
> > please specify nn-bondlength factor: (usually=2)<br>
> > DSTMAX: 20.0000000000000<br>
> > gamma not equal 90<br>
<br>
> > ATOM 1 Au ATOM 2 La<br>
> > RMT( 1)=1.10000 AND RMT( 2)=1.10000<br>
> > SUMS TO 2.20000 LT. NN-DIST= 2.25851<br>
<br>
> > ATOM 2 La ATOM 1 Au<br>
> > RMT( 2)=1.10000 AND RMT( 1)=1.10000<br>
> > SUMS TO 2.20000 LT. NN-DIST= 2.25851<br>
<br>
> > ATOM 3 La ATOM 6 O<br>
> > RMT( 3)=1.10000 AND RMT( 6)=2.10000<br>
> > SUMS TO 3.20000 LT. NN-DIST= 4.58198<br>
<br>
> > ATOM 4 P ATOM 5 P<br>
> > RMT( 4)=1.10000 AND RMT( 5)=1.10000<br>
> > SUMS TO 2.20000 LT. NN-DIST= 2.26712<br>
<br>
> > ATOM 5 P ATOM 4 P<br>
> > RMT( 5)=1.10000 AND RMT( 4)=1.10000<br>
> > SUMS TO 2.20000 LT. NN-DIST= 2.26712<br>
<br>
> > ATOM 6 O ATOM 2 La<br>
> > RMT( 6)=2.10000 AND RMT( 2)=1.10000<br>
> > SUMS TO 3.20000 LT. NN-DIST= 4.53674<br>
> > NN ENDS<br>
> > 0.020u 0.004s 0:00.00 0.0% 0+0k 0+176io 0pf+0w<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> > _______________________________________________<br>
> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
<br>
<br>
<br>
> --<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<br>
> nobody<br>
> else has thought"<br>
> Albert Szent-Gyorgi<br>
_______________________________________________<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
</div>