[Wien] C1 space group

Tue Mar 11 16:59:30 CET 2014

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
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]

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