<html><body><p>Dear Jinjan Ren </p><p>I think that your angle alpha should be definitely 90 degrees. <br></p><p>The space group No. 9 in w2web editor has two possible settings.</p><p>You find them if you specify 9_Bb in Lattice Type checkbox and click the </p><p>link Spacegroups from Bilbao Cryst Server just right from that checkbox. </p><p>i) unique axis b (given in older publications) and ii) unique axis c, used now </p><p>preferably by Wien2k. </p><p>In first case, your angle beta should be diferrent from 90 degrees, in case </p><p>ii), the angle gamma should be diferrent from 90 degrees. </p><p>You may proceed giving first a simple P lattice with beta angle diferrent from 90 degrees </p><p>and give all your atoms in positions given in the unique b-axis setting according </p><p>to the description given in the link of Spacegroups from Bilbao Cryst Server. </p><p>Simple running init_lapw should offer you the same structure given as monoclinic CXZ </p><p>structure in the setting of unique axis c (it means gamma different from 90 degrees). </p><p>With best regards </p><p>Tomas </p>Komu: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>Datum: 11. 3. 2014 15:23:25<br>Předmět: [Wien] C1 space group<br><blockquote>Dear wien2k user:<br> I have a problem in the space group selection. the space group in<br> my crystalline file is C1c1(9). However in the wien2k space group<br> there is no such director. So I transfer the C1c1(9) into Bb(9)<br> and do the calculation. But the following error happen:<br><br><br>error: alpha = 126.900000 and not equal 90. Exiting now.<br>error: alpha = 126.900000 and not equal 90. Exiting now.<br>diff: w2k.outputsgroup: No such file or directory<br>diff: w2k.outputsgroup1: No such file or directory<br>error: alpha = 126.900000 and not equal 90. Exiting now.<br>0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>error: command /root/w2k/sgroup -wi w2k.struct -wo w2k.struct_sgroup<br>-set-TOL=0.00001 failed<br><br><br>Could you help me find this problem? Thanks a lot!<br>Best,<br>Jinjun ren<br><br><br><br>My transfer file is:<br><br><br><br>Setting Transformation<br><br>Initial structure<br>Initial Setting: C1c1 (9)9<br>13.006 18.9150 9.3105 90. 126.9000 90.<br>39<br>Ga 1 4a 0.249090 0.244410 -0.001150<br>Ga 2 4a 0.230360 0.079730 0.467990<br>Ga 3 4a 0.728190 0.911670 0.464630<br>P 1 4a 0.604000 0.695580 0.164000<br>P 2 4a 0.602800 0.636030 0.657900<br>P 3 4a 0.504600 0.853100 0.756200<br>P 4 4a 0.877000 0.801860 0.813200<br>P 5 4a 0.880100 0.862280 0.311300<br>P 6 4a -0.020200 0.315290 0.214500<br>P 7 4a 0.965700 0.018270 0.695000<br>P 8 4a 0.587300 0.027560 0.131300<br>P 9 4a 0.363800 1.031140 0.287100<br>O 1 4a 0.578900 0.100000 0.204800<br>O 2 4a 0.949300 0.476400 0.442600<br>O 3 4a 0.254500 -0.053200 -0.212500<br>O 4 4a 0.329000 -0.001300 -0.383700<br>O 5 4a 0.391200 0.177400 0.089500<br>O 6 4a 0.015600 0.262100 0.117600<br>O 7 4a 0.776300 0.789300 0.837700<br>O 8 4a 0.603900 -0.031000 0.248900<br>O 9 4a -0.136900 -0.022000 -0.465400<br>O 10 4a -0.107600 0.368300 0.080700<br>O 11 4a -0.226400 0.137700 -0.173300<br>O 12 4a 0.005300 0.074600 0.610700<br>O 13 4a 0.135400 0.163400 0.332800<br>O 14 4a 0.685900 0.034700 0.098700<br>O 15 4a 0.013600 0.144500 0.002500<br>O 16 4a -0.146100 0.141600 0.187100<br>O 17 4a -0.101600 0.061700 -0.238600<br>O 18 4a 0.097500 0.340200 0.388400<br>O 19 4a 0.216800 0.211800 0.166400<br>O 20 4a 0.143900 0.169000 0.830400<br>O 21 4a 0.014600 0.190100 0.500700<br>O 22 4a -0.103700 0.270600 0.251000<br>O 23 4a 0.601700 0.194700 0.404200<br>O 24 4a 0.462700 0.094600 0.345800<br>O 25 4a 0.205600 -0.110900 0.145900<br>O 26 4a 0.075900 -0.019400 -0.150700<br>O 27 4a -0.128700 0.189200 -0.314700<br><br><br><br>Final structure<br>Final Setting: Bb11 (9)9 #Bb11<br>18.9150 9.3105 13.0060 126.90 90.00 90.00<br>39<br>Ga 1 - 0.244410 -0.001150 0.249090<br>Ga 2 - 0.079730 0.467990 0.230360<br>Ga 3 - 0.911670 0.464630 0.728190<br>P 1 - 0.695580 0.164000 0.604000<br>P 2 - 0.636030 0.657900 0.602800<br>P 3 - 0.853100 0.756200 0.504600<br>P 4 - 0.801860 0.813200 0.877000<br>P 5 - 0.862280 0.311300 0.880100<br>P 6 - 0.315290 0.214500 -0.020200<br>P 7 - 0.018270 0.695000 0.965700<br>P 8 - 0.027560 0.131300 0.587300<br>P 9 - 1.031140 0.287100 0.363800<br>O 1 - 0.100000 0.204800 0.578900<br>O 2 - 0.476400 0.442600 0.949300<br>O 3 - -0.053200 -0.212500 0.254500<br>O 4 - -0.001300 -0.383700 0.329000<br>O 5 - 0.177400 0.089500 0.391200<br>O 6 - 0.262100 0.117600 0.015600<br>O 7 - 0.789300 0.837700 0.776300<br>O 8 - -0.031000 0.248900 0.603900<br>O 9 - -0.022000 -0.465400 -0.136900<br>O 10 - 0.368300 0.080700 -0.107600<br>O 11 - 0.137700 -0.173300 -0.226400<br>O 12 - 0.074600 0.610700 0.005300<br>O 13 - 0.163400 0.332800 0.135400<br>O 14 - 0.034700 0.098700 0.685900<br>O 15 - 0.144500 0.002500 0.013600<br>O 16 - 0.141600 0.187100 -0.146100<br>O 17 - 0.061700 -0.238600 -0.101600<br>O 18 - 0.340200 0.388400 0.097500<br>O 19 - 0.211800 0.166400 0.216800<br>O 20 - 0.169000 0.830400 0.143900<br>O 21 - 0.190100 0.500700 0.014600<br>O 22 - 0.270600 0.251000 -0.103700<br>O 23 - 0.194700 0.404200 0.601700<br>O 24 - 0.094600 0.345800 0.462700<br>O 25 - -0.110900 0.145900 0.205600<br>O 26 - -0.019400 -0.150700 0.075900<br>O 27 - 0.189200 -0.314700 -0.128700<br><br><br>Transformation matrix (P, p): b,c,a; 0,0,0<br>Matrix form:<br>(P, p) =<br> [ 0 0 1 ] [ 0]<br>[ 1 0 0 ] [ 0]<br>[ 0 1 0 ] [ 0]<br><br><br><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>