[Wien] AFM calculations relative to K-point
zhchwsd@163.com
zhchwsd at 163.com
Thu Nov 27 09:24:15 CET 2008
Dear all users:
AFM calculations are very important for determinding the FM ordering in semiconductor doped with TM ions. According to the userguide, in the file .inst we reverse spin direction of the d electrons. Then we calculate the magnetic properties with the command line runsp_lapw,but some problems appears:
if l select 1k or 5k point, the magnetic moment of two Co atoms is -0.76µB and 0.77µB, the results are very well. however, when I select 12k or 20k pint, the magnetic moment of two Co is 0.76 and 0.78µB, is consistent with formal runsp_lapw results ( the spin directions of d electrons are not reversed).
I don't know how to resoved this problem.
Any suggestions are wellcome and we appreciate for useful remarks.
c---------------structure
Title
P LATTICE,NONEQUIV.ATOMS: 2210_P2/m
MODE OF CALC=RELA unit=bohr
17.903272 17.903272 12.041340 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Sn1 NPT= 781 R0=0.00001000 RMT= 1.8900 Z: 50.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.75000000 Y=0.75000000 Z=0.75000000
MULT= 4 ISPLIT= 8
-2: X=0.25000000 Y=0.25000000 Z=0.75000000
-2: X=0.25000000 Y=0.25000000 Z=0.25000000
-2: X=0.75000000 Y=0.75000000 Z=0.25000000
Sn1 NPT= 781 R0=0.00001000 RMT= 1.8900 Z: 50.0
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
Co2 NPT= 781 R0=0.00005000 RMT= 1.8900 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=0.25000000 Y=0.75000000 Z=0.75000000
MULT= 4 ISPLIT= 8
-4: X=0.75000000 Y=0.25000000 Z=0.75000000
-4: X=0.75000000 Y=0.25000000 Z=0.25000000
-4: X=0.25000000 Y=0.75000000 Z=0.25000000
Sn3 NPT= 781 R0=0.00001000 RMT= 1.8900 Z: 50.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Sn4 NPT= 781 R0=0.00001000 RMT= 1.8900 Z: 50.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Sn5 NPT= 781 R0=0.00001000 RMT= 1.8900 Z: 50.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Sn6 NPT= 781 R0=0.00001000 RMT= 1.8900 Z: 50.0
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=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Sn7 NPT= 781 R0=0.00001000 RMT= 1.8900 Z: 50.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Sn8 NPT= 781 R0=0.00001000 RMT= 1.8900 Z: 50.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Co2 NPT= 781 R0=0.00005000 RMT= 1.8900 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=0.15068925 Y=0.15068925 Z=0.00000000
MULT= 2 ISPLIT= 8
-11: X=0.84931075 Y=0.84931075 Z=0.00000000
O 1 NPT= 781 R0=0.00010000 RMT= 1.8900 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 -12: X=0.09869849 Y=0.90130151 Z=0.75005508
MULT= 4 ISPLIT= 8
-12: X=0.90130151 Y=0.09869849 Z=0.75005508
-12: X=0.90130151 Y=0.09869849 Z=0.24994492
-12: X=0.09869849 Y=0.90130151 Z=0.24994492
O 2 NPT= 781 R0=0.00010000 RMT= 1.8900 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 -13: X=0.59871265 Y=0.90143320 Z=0.75008289
MULT= 4 ISPLIT= 8
-13: X=0.40128735 Y=0.09856680 Z=0.75008289
-13: X=0.40128735 Y=0.09856680 Z=0.24991711
-13: X=0.59871265 Y=0.90143320 Z=0.24991711
O 3 NPT= 781 R0=0.00010000 RMT= 1.8900 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 -14: X=0.09856680 Y=0.40128732 Z=0.75008289
MULT= 4 ISPLIT= 8
-14: X=0.90143320 Y=0.59871268 Z=0.75008289
-14: X=0.90143320 Y=0.59871268 Z=0.24991711
-14: X=0.09856680 Y=0.40128732 Z=0.24991711
O 4 NPT= 781 R0=0.00010000 RMT= 1.8900 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 -15: X=0.59769577 Y=0.40230418 Z=0.74696386
MULT= 4 ISPLIT= 8
-15: X=0.40230423 Y=0.59769582 Z=0.74696386
-15: X=0.40230423 Y=0.59769582 Z=0.25303614
-15: X=0.59769577 Y=0.40230418 Z=0.25303614
O 5 NPT= 781 R0=0.00010000 RMT= 1.8900 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 -16: X=0.34927632 Y=0.84936942 Z=0.00000000
MULT= 2 ISPLIT= 8
-16: X=0.65072368 Y=0.15063058 Z=0.00000000
O 6 NPT= 781 R0=0.00010000 RMT= 1.8900 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 -17: X=0.65076007 Y=0.15057424 Z=0.50000000
MULT= 2 ISPLIT= 8
-17: X=0.34923993 Y=0.84942576 Z=0.50000000
O 7 NPT= 781 R0=0.00010000 RMT= 1.8900 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 -18: X=0.84936942 Y=0.34927634 Z=0.00000000
MULT= 2 ISPLIT= 8
-18: X=0.15063058 Y=0.65072366 Z=0.00000000
O 8 NPT= 781 R0=0.00010000 RMT= 1.8900 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 -19: X=0.15057424 Y=0.65076003 Z=0.50000000
MULT= 2 ISPLIT= 8
-19: X=0.84942576 Y=0.34923997 Z=0.50000000
O 9 NPT= 781 R0=0.00010000 RMT= 1.8900 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 -20: X=0.34913337 Y=0.34913337 Z=0.00000000
MULT= 2 ISPLIT= 8
-20: X=0.65086663 Y=0.65086663 Z=0.00000000
O 10 NPT= 781 R0=0.00010000 RMT= 1.8900 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 -21: X=0.64939115 Y=0.64939115 Z=0.50000000
MULT= 2 ISPLIT= 8
-21: X=0.35060885 Y=0.35060885 Z=0.50000000
O 11 NPT= 781 R0=0.00010000 RMT= 1.8900 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 -22: X=0.84938579 Y=0.84938579 Z=0.50000000
MULT= 2 ISPLIT= 8
-22: X=0.15061421 Y=0.15061421 Z=0.50000000
O 12 NPT= 781 R0=0.00010000 RMT= 1.8900 Z: 8.0
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 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
2
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
3
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
4
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