[Wien] C1 space group
Jinjan Ren
ren at uni-muenster.de
Tue Mar 11 15:22:15 CET 2014
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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