<html><body><p>Dear Jinjun, </p><p>Very probably the problem will not concern some Wien2k feature, but your </p><p>local computer. I did the same you described on my computer and </p><p>I have got the structure file in w2web StructGen, (change the title) and </p><p>save structure. In attachment, I enclose the structure as viewed in XCrysDen. </p><p>With best regards </p><p>Tomas </p><p><br></p><br><blockquote>Dear Tomas Kana:<br> Thanks for your suggestions. I will try it. But I have another<br> question. In the set up of the crystalline structure, I tried to<br> directly upload the crystalline file. see bellow:<br><br><br>Use cif2struct to convert a "cif" file:<br>(e.g. from the Inorganic crystal structure database)<br><br>Select one of the following "cif" files:<br>Ga(PO3)3.cif<br><br> to convert a "txt" file:<br>(for input definition see UG: cif2struct)<br><br><br><br> I have select the file and pressed "use selected cif/text" but nothing<br> happen. The crystalline structure cannot be directly set up through the .cif<br> file. Could you kindly tell me what's problem? The cif file is enclosed.<br> Thanks a lot!<br>Best<br>Jinjun Ren<br><br><br><br><br><br><br><br><br>Tomas Kana wrote on 2014-03-11:<br><br>> Dear Jinjan Ren<br><br>> I think that your angle alpha should be definitely 90 degrees. <br><br><br>> The space group No. 9 in w2web editor has two possible settings.<br><br>> You find them if you specify 9_Bb in Lattice Type checkbox and click<br>> the <br><br>> link Spacegroups from Bilbao Cryst Server just right from that<br>> checkbox. <br><br>> i) unique axis b (given in older publications) and ii) unique axis c,<br>> used<br>> now<br><br>> preferably by Wien2k. <br><br>> In first case, your angle beta should be diferrent from 90 degrees,<br>> in case <br><br>> ii), the angle gamma should be diferrent from 90 degrees. <br><br>> You may proceed giving first a simple P lattice with beta angle<br>> diferrent<br>> from 90 degrees <br><br>> and give all your atoms in positions given in the unique b-axis<br>> setting<br>> according <br><br>> to the description given in the link of Spacegroups from Bilbao Cryst<br>> Server. <br><br>> Simple running init_lapw should offer you the same structure given as<br>> monoclinic CXZ <br><br>> structure in the setting of unique axis c (it means gamma different<br>> from 90<br>> degrees). <br><br>> With best regards <br><br>> Tomas <br>> Komu: A Mailing list for WIEN2k users<br>> <wien@zeus.theochem.tuwien.ac.at><br>> Datum: 11. 3. 2014 15:23:25<br>> P&#345;edm&#283;t: [Wien] C1 space group<br>> "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:<br>> http://www.mail-archive.com/wien@zeus.theochem.<br>> tuwien.ac.at/index.html"_______________________________________________<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>