[Wien] a serious problem about "symmetry" for antiferromagnetic CoO in wien2k calculation
xinzheng
xinzheng at fhi-berlin.mpg.de
Wed Mar 3 15:21:27 CET 2004
Dear wien user,
I found a serious self-inconsistency of symmetry calculation when I use
wien2k to calculate antiferromagnetic CoO, a monoclinic structure crystal.
In the primitive cell of whom, there are 4 atoms, one Co up (1), one Co down
(2), and two O. To make sure that the input structure is right, I use a P
type lattice and stated all atoms in the unit cell as input. The sgroup
calculation gives the right space group which is consistent with the
experiment reported. But when I run symmetry, the output does not state
right point group for Co2 and O, which stops the program midway. It is quite
strange.
I tried different ways for the input structure file. All of them give the
similar result. I attached two cases for my input file. One is a monoclinic
P type lattice with 8 atoms stated. The other is a distorted Fcc lattice
with 'c' a little bit smaller that 'a', I stated 64 atoms in this cell. For
the former case, I stated the oxygen as same atoms in different position.
For the latter case, I stated the oxygen as different atom (not same atom in
different position). After running "nn" and "sgroup", same new structure
file is generated. And the space group got is 12c2/m which is also
consistent with the experiment reported (PRB Vol 64, 052102). But when I use
the recommended structure file to do the "symmetry", I was told that "atom
-3 is missing". It is quite funny since the structure has already been
proved by "sgroup". Later, I found the point groups for atom Co2 and O given
by "symmetry" are also wrong, which leads to the problem. I don't know why
it happened. Yes, I can do with the calculation by taking oxygen as
different atoms. But if I do this, the symmetry of the crystal will be
destructed and not consistent with the experiment. I just do not want to
skip the problem. I want to know why it happens. I would be very happy if
you can give me some instruction on that. Thanks a million in advance!!!
Best,
Sincere
Xinzheng
Case 1:
CoO
CXZ LATTICE,NONEQUIV.ATOMS: 3 12 C2/m
MODE OF CALC=RELA unit=bohr
9.795460 11.402392 5.701196 90.000000 90.000000125.593043
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.50000000 Y=0.25000000 Z=0.00000000
MULT= 2 ISPLIT= 8
3: X=0.50000000 Y=0.75000000 Z=0.00000000
O NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
Case 2:
CoO
P LATTICE,NONEQUIV.ATOMS: 64
MODE OF CALC=RELA unit=bohr
16.125417 16.125417 16.005417 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.25000000 Y=0.25000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.75000000 Y=0.75000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.25000000 Y=0.00000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.75000000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.00000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.00000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.25000000 Y=0.75000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.25000000 Y=0.50000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.50000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.50000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.75000000 Y=0.25000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.75000000 Y=0.50000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Co1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.00000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.00000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.25000000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.25000000 Y=0.25000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -23: X=0.25000000 Y=0.50000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -24: X=0.25000000 Y=0.75000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -25: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -26: X=0.50000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -27: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -28: X=0.50000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -29: X=0.75000000 Y=0.25000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -30: X=0.75000000 Y=0.50000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -31: X=0.75000000 Y=0.75000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -32: X=0.75000000 Y=0.00000000 Z=0.75000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -33: X=0.00000000 Y=0.25000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -34: X=0.00000000 Y=0.50000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -35: X=0.00000000 Y=0.75000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -36: X=0.00000000 Y=0.00000000 Z=0.75000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -37: X=0.25000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -38: X=0.25000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -39: X=0.25000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -40: X=0.25000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -41: X=0.50000000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -42: X=0.50000000 Y=0.25000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -43: X=0.50000000 Y=0.50000000 Z=0.75000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -44: X=0.50000000 Y=0.75000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -45: X=0.75000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -46: X=0.75000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -47: X=0.75000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -48: X=0.75000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -49: X=0.00000000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -50: X=0.00000000 Y=0.25000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -51: X=0.00000000 Y=0.50000000 Z=0.75000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -52: X=0.00000000 Y=0.75000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -53: X=0.25000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -54: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -55: X=0.25000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -56: X=0.25000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -57: X=0.50000000 Y=0.25000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -58: X=0.50000000 Y=0.50000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -59: X=0.50000000 Y=0.75000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -60: X=0.50000000 Y=0.00000000 Z=0.75000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -61: X=0.75000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -62: X=0.75000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -63: X=0.75000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -64: X=0.75000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
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