Dear Tomas Kana: Thanks for your suggestions. I will try it. But I have another question. In the set up of the crystalline structure, I tried to directly upload the crystalline file. see bellow:
Use cif2struct to convert a "cif" file: (e.g. from the Inorganic crystal structure database) Select one of the following "cif" files: Ga(PO3)3.cif to convert a "txt" file: (for input definition see UG: cif2struct) I have select the file and pressed "use selected cif/text" but nothing happen. The crystalline structure cannot be directly set up through the .cif file. Could you kindly tell me what's problem? The cif file is enclosed. Thanks a lot! Best Jinjun Ren Tomas Kana wrote on 2014-03-11: > Dear Jinjan Ren > I think that your angle alpha should be definitely 90 degrees. > The space group No. 9 in w2web editor has two possible settings. > You find them if you specify 9_Bb in Lattice Type checkbox and click > the > link Spacegroups from Bilbao Cryst Server just right from that > checkbox. > i) unique axis b (given in older publications) and ii) unique axis c, > used > now > preferably by Wien2k. > In first case, your angle beta should be diferrent from 90 degrees, > in case > ii), the angle gamma should be diferrent from 90 degrees. > You may proceed giving first a simple P lattice with beta angle > diferrent > from 90 degrees > and give all your atoms in positions given in the unique b-axis > setting > according > to the description given in the link of Spacegroups from Bilbao Cryst > Server. > Simple running init_lapw should offer you the same structure given as > monoclinic CXZ > structure in the setting of unique axis c (it means gamma different > from 90 > degrees). > With best regards > Tomas > Komu: A Mailing list for WIEN2k users > <wien@zeus.theochem.tuwien.ac.at> > Datum: 11. 3. 2014 15:23:25 > Předmět: [Wien] C1 space group > "Dear wien2k user: > I have a problem in the space group selection. the space group in > my crystalline file is C1c1(9). However in the wien2k space group > there is no such director. So I transfer the C1c1(9) into Bb(9) > and do the calculation. But the following error happen: > error: alpha = 126.900000 and not equal 90. Exiting now. > error: alpha = 126.900000 and not equal 90. Exiting now. > diff: w2k.outputsgroup: No such file or directory > diff: w2k.outputsgroup1: No such file or directory > error: alpha = 126.900000 and not equal 90. Exiting now. > 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > error: command /root/w2k/sgroup -wi w2k.struct -wo w2k.struct_sgroup > -set-TOL=0.00001 failed > Could you help me find this problem? Thanks a lot! > Best, > Jinjun ren > My transfer file is: > Setting Transformation > Initial structure > Initial Setting: C1c1 (9)9 > 13.006 18.9150 9.3105 90. 126.9000 90. > 39 > Ga 1 4a 0.249090 0.244410 -0.001150 > Ga 2 4a 0.230360 0.079730 0.467990 > Ga 3 4a 0.728190 0.911670 0.464630 > P 1 4a 0.604000 0.695580 0.164000 > P 2 4a 0.602800 0.636030 0.657900 > P 3 4a 0.504600 0.853100 0.756200 > P 4 4a 0.877000 0.801860 0.813200 > P 5 4a 0.880100 0.862280 0.311300 > P 6 4a -0.020200 0.315290 0.214500 > P 7 4a 0.965700 0.018270 0.695000 > P 8 4a 0.587300 0.027560 0.131300 > P 9 4a 0.363800 1.031140 0.287100 > O 1 4a 0.578900 0.100000 0.204800 > O 2 4a 0.949300 0.476400 0.442600 > O 3 4a 0.254500 -0.053200 -0.212500 > O 4 4a 0.329000 -0.001300 -0.383700 > O 5 4a 0.391200 0.177400 0.089500 > O 6 4a 0.015600 0.262100 0.117600 > O 7 4a 0.776300 0.789300 0.837700 > O 8 4a 0.603900 -0.031000 0.248900 > O 9 4a -0.136900 -0.022000 -0.465400 > O 10 4a -0.107600 0.368300 0.080700 > O 11 4a -0.226400 0.137700 -0.173300 > O 12 4a 0.005300 0.074600 0.610700 > O 13 4a 0.135400 0.163400 0.332800 > O 14 4a 0.685900 0.034700 0.098700 > O 15 4a 0.013600 0.144500 0.002500 > O 16 4a -0.146100 0.141600 0.187100 > O 17 4a -0.101600 0.061700 -0.238600 > O 18 4a 0.097500 0.340200 0.388400 > O 19 4a 0.216800 0.211800 0.166400 > O 20 4a 0.143900 0.169000 0.830400 > O 21 4a 0.014600 0.190100 0.500700 > O 22 4a -0.103700 0.270600 0.251000 > O 23 4a 0.601700 0.194700 0.404200 > O 24 4a 0.462700 0.094600 0.345800 > O 25 4a 0.205600 -0.110900 0.145900 > O 26 4a 0.075900 -0.019400 -0.150700 > O 27 4a -0.128700 0.189200 -0.314700 > Final structure > Final Setting: Bb11 (9)9 #Bb11 > 18.9150 9.3105 13.0060 126.90 90.00 90.00 > 39 > Ga 1 - 0.244410 -0.001150 0.249090 > Ga 2 - 0.079730 0.467990 0.230360 > Ga 3 - 0.911670 0.464630 0.728190 > P 1 - 0.695580 0.164000 0.604000 > P 2 - 0.636030 0.657900 0.602800 > P 3 - 0.853100 0.756200 0.504600 > P 4 - 0.801860 0.813200 0.877000 > P 5 - 0.862280 0.311300 0.880100 > P 6 - 0.315290 0.214500 -0.020200 > P 7 - 0.018270 0.695000 0.965700 > P 8 - 0.027560 0.131300 0.587300 > P 9 - 1.031140 0.287100 0.363800 > O 1 - 0.100000 0.204800 0.578900 > O 2 - 0.476400 0.442600 0.949300 > O 3 - -0.053200 -0.212500 0.254500 > O 4 - -0.001300 -0.383700 0.329000 > O 5 - 0.177400 0.089500 0.391200 > O 6 - 0.262100 0.117600 0.015600 > O 7 - 0.789300 0.837700 0.776300 > O 8 - -0.031000 0.248900 0.603900 > O 9 - -0.022000 -0.465400 -0.136900 > O 10 - 0.368300 0.080700 -0.107600 > O 11 - 0.137700 -0.173300 -0.226400 > O 12 - 0.074600 0.610700 0.005300 > O 13 - 0.163400 0.332800 0.135400 > O 14 - 0.034700 0.098700 0.685900 > O 15 - 0.144500 0.002500 0.013600 > O 16 - 0.141600 0.187100 -0.146100 > O 17 - 0.061700 -0.238600 -0.101600 > O 18 - 0.340200 0.388400 0.097500 > O 19 - 0.211800 0.166400 0.216800 > O 20 - 0.169000 0.830400 0.143900 > O 21 - 0.190100 0.500700 0.014600 > O 22 - 0.270600 0.251000 -0.103700 > O 23 - 0.194700 0.404200 0.601700 > O 24 - 0.094600 0.345800 0.462700 > O 25 - -0.110900 0.145900 0.205600 > O 26 - -0.019400 -0.150700 0.075900 > O 27 - 0.189200 -0.314700 -0.128700 > Transformation matrix (P, p): b,c,a; 0,0,0 > Matrix form: > (P, p) = > [ 0 0 1 ] [ 0] > [ 1 0 0 ] [ 0] > [ 0 1 0 ] [ 0] > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem. > tuwien.ac.at/index.html"
Ga_PO3_3.cif
Description: Binary data
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