[Wien] sgroup question
Gavin Abo
gsabo at crimson.ua.edu
Tue Oct 16 14:04:55 CEST 2012
Dear Prof. Blaha and developers,
I believe the attached struct file has appropriate parameters for the
"12_B2/m" spacegroup. After I run "x sgroup" in w2web in Wien2k 12.1, it
says "sgroup found: 12 (C 2/m) [unique axis c] cell choice 2". I
suppose that its most likely correct, but was just curious if perhaps
the "C 2/m" is a typo and should be "B 2/m" in the character array
"comnt_B_C2h_sgrp" in SRC_sgroup/sgrp_mon.c.
Kind Regards,
Gavin
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Zr2Ni7
CXZ LATTICE,NONEQUIV.ATOMS: 612_B2/m
MODE OF CALC=RELA unit=ang
8.877937 23.836259 15.561901 90.000000 90.000000105.920000
ATOM -1: X=0.59820000 Y=0.38670000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM -1:X= 0.40180000 Y=0.61330000 Z=0.00000000
Zr1 NPT= 781 R0=0.00001000 RMT= 2.4200 Z: 40.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.38550000 Y=0.11600000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM -2:X= 0.61450000 Y=0.88400000 Z=0.00000000
Zr2 NPT= 781 R0=0.00001000 RMT= 2.4200 Z: 40.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.01010000 Y=0.75400000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM -3:X= 0.98990000 Y=0.24600000 Z=0.00000000
Ni1 NPT= 781 R0=0.00005000 RMT= 2.1500 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.13130000 Y=0.92380000 Z=0.16250000
MULT= 4 ISPLIT= 8
ATOM -4:X= 0.86870000 Y=0.07620000 Z=0.83750000
ATOM -4:X= 0.86870000 Y=0.07620000 Z=0.16250000
ATOM -4:X= 0.13130000 Y=0.92380000 Z=0.83750000
Ni2 NPT= 781 R0=0.00005000 RMT= 2.1500 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.87660000 Y=0.57920000 Z=0.16790000
MULT= 4 ISPLIT= 8
ATOM -5:X= 0.12340000 Y=0.42080000 Z=0.83210000
ATOM -5:X= 0.12340000 Y=0.42080000 Z=0.16790000
ATOM -5:X= 0.87660000 Y=0.57920000 Z=0.83210000
Ni3 NPT= 781 R0=0.00005000 RMT= 2.1500 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.25260000 Y=0.74930000 Z=0.24640000
MULT= 4 ISPLIT= 8
ATOM -6:X= 0.74740000 Y=0.25070000 Z=0.75360000
ATOM -6:X= 0.74740000 Y=0.25070000 Z=0.24640000
ATOM -6:X= 0.25260000 Y=0.74930000 Z=0.75360000
Ni4 NPT= 781 R0=0.00005000 RMT= 2.1500 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
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