<html><body>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>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<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</blockquote></body></html>