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<p>Dear Tomás (with an accent as in spanish),</p>
<p><span> </span><span> </span>I am not interested in visualizing the structure, I just want to express that there is a problem, but what I see is that it is with XCrySDen and not with WIEN2k.</p>
<p><span> </span><span> </span>If you change the gamma angle just a little then the structure can be visualized, for example if you change</p>
<p>128.659811 => 128.759811</p>
<p>then the structure can be visualized.</p>
<p>I tried supercell and I did not see a change.</p>
<p><br>
</p>
<p><span> </span><span> </span>Pablo<br>
</p>
<p><br>
</p>
<p>CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm<br>
MODE OF CALC=RELA unit=ang <br>
7.558908 12.100156 13.092413 90.000000 90.000000128.659811<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
Gd1 NPT= 781 R0=0.00001000 RMT= 1.9600 Z: 64.0<br>
ATOM 2: X=0.60000000 Y=0.60000000 Z=0.00000000<br>
O 1 NPT= 781 R0=0.00010000 RMT= 1.6100 Z: 8.0<br>
ATOM 3: X=0.54700000 Y=0.40000000 Z=0.44700000<br>
3: X=0.54700000 Y=0.40000000 Z=0.55300000<br>
H 1 NPT= 781 R0=0.00010000 RMT= 0.6600 Z: 1.0<br>
<br>
</p>
<br>
<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Tomas Kana <kana@seznam.cz><br>
<b>Enviado:</b> martes, 8 de marzo de 2016 04:38 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Crystal structure that XCrySDen cannot visualize</font>
<div> </div>
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<div>Dear Pablo,
<p>If you want to visualize this structure in XCrysDen, </p>
<p>you may try to use </p>
<p>x supercell </p>
<p>make 1x1x1 supercell with zero shift and zero vacuum and use </p>
<p>P when asked for lattice type. </p>
<p>cp case_super.struct case.struct </p>
<p>and try it again in XCrysden....</p>
<p>HTH </p>
<p>Tomas </p>
<p><br>
</p>
<p><br>
</p>
<br>
<blockquote>Dear WIEN2k community,<br>
There is a strange thing with a crystal structure, I am playing with Gd and H2O, so I put the following structure (I erased some lines);<br>
P LATTICE,NONEQUIV.ATOMS: 4 1_P1 <br>
MODE OF CALC=RELA unit=ang <br>
7.558908 7.558908 9.448634 90.000000 90.000000121.000000 <br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
Gd NPT= 781 R0=0.00001000 RMT= 1.96 Z: 64.0 <br>
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.40000000<br>
O NPT= 781 R0=0.00010000 RMT= 1.61 Z: 8.0 <br>
ATOM -3: X=0.30000000 Y=0.40600000 Z=0.60000000<br>
H NPT= 781 R0=0.00010000 RMT= 0.66 Z: 1.0 <br>
ATOM -4: X=0.40600000 Y=0.30000000 Z=0.60000000<br>
H NPT= 781 R0=0.00010000 RMT= 0.66 Z: 1.0 <br>
<br>
SGroup changes it to;<br>
CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm<br>
MODE OF CALC=RELA unit=ang <br>
7.444369 12.028936 13.157877 90.000000 90.000000128.233790<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
Gd1 NPT= 781 R0=0.00001000 RMT= 1.96 Z: 64.0<br>
ATOM 2: X=0.60000000 Y=0.60000000 Z=0.00000000<br>
O 1 NPT= 781 R0=0.00010000 RMT= 1.61 Z: 8.0<br>
ATOM 3: X=0.54700000 Y=0.40000000 Z=0.44700000<br>
3: X=0.54700000 Y=0.40000000 Z=0.55300000<br>
H 1 NPT= 781 R0=0.00010000 RMT= 0.66 Z: 1.0<br>
and there is no problem visualizing with XCrySDen<br>
<br>
But when I put gamma as 120 instead of 121<br>
7.558908 7.558908 9.448634 90.000000 90.000000120.000000 <br>
<br>
Then, with SGroup I get;<br>
CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm<br>
MODE OF CALC=RELA unit=ang <br>
7.558908 12.100156 13.092413 90.000000 90.000000128.659811<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
Gd1 NPT= 781 R0=0.00001000 RMT= 1.9600 Z: 64.0<br>
ATOM 2: X=0.60000000 Y=0.60000000 Z=0.00000000<br>
O 1 NPT= 781 R0=0.00010000 RMT= 1.6100 Z: 8.0<br>
ATOM 3: X=0.54700000 Y=0.40000000 Z=0.44700000<br>
3: X=0.54700000 Y=0.40000000 Z=0.55300000<br>
H 1 NPT= 781 R0=0.00010000 RMT= 0.6600 Z: 1.0<br>
<br>
Which has little differences such that there is a larger space after "RMT=" and the RMT is 1.9600 instead of 1.96, although these differences do not seem to be important.<br>
Well, this structure cannot be visualized with XCrySDen<br>
<br>
Pablo<br>
=====================<br>
Structure that cannot be visualized<br>
more GdO-H2-C.struct<br>
---------------------------------------<br>
Title <br>
CXZ LATTICE,NONEQUIV.ATOMS: 3 8 Cm<br>
MODE OF CALC=RELA unit=ang <br>
7.558908 12.100156 13.092413 90.000000 90.000000128.659811<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 8<br>
Gd1 NPT= 781 R0=0.00001000 RMT= 1.9600 Z: 64.0<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=0.60000000 Y=0.60000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 8<br>
O 1 NPT= 781 R0=0.00010000 RMT= 1.6100 Z: 8.0<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 3: X=0.54700000 Y=0.40000000 Z=0.44700000<br>
MULT= 2 ISPLIT= 8<br>
3: X=0.54700000 Y=0.40000000 Z=0.55300000<br>
H 1 NPT= 781 R0=0.00010000 RMT= 0.6600 Z: 1.0<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>
2 NUMBER OF SYMMETRY OPERATIONS<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
1<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0-1 0.00000000<br>
2<br>
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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</blockquote>
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