[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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