[Wien] C1 space group

Jinjan Ren ren at uni-muenster.de
Tue Mar 11 17:24:14 CET 2014 

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 at zeus.theochem.tuwien.ac.at>
> Datum: 11. 3. 2014 15:23:25
> P&#345;edm&#283;t: [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]



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