[Wien] Interstitial N-N pair in GaP supercell
Kakhaber Jandieri
Kakhaber.Jandieri at physik.uni-marburg.de
Mon Jul 5 12:13:34 CEST 2010
Dear Elaine,
Excuse me.
In my previous letter by mistake I showed the structure file for relaxed
GaBAs supercell, not for GaNP.
Here is the "correct" structure file:
Title
P 16 111 P-42m
RELA
20.600000 20.600000 20.600000 90.000000 90.000000 90.000000
ATOM -1: X=0.74981056 Y=0.74981056 Z=0.99974365
MULT= 4 ISPLIT= 8
-1: X=0.25018944 Y=0.25018944 Z=0.99974365
-1: X=0.74981056 Y=0.25018944 Z=0.00025635
-1: X=0.25018944 Y=0.74981056 Z=0.00025635
P 1 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 15.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -2: X=0.75459268 Y=0.75459268 Z=0.49899362
MULT= 4 ISPLIT= 8
-2: X=0.24540732 Y=0.24540732 Z=0.49899362
-2: X=0.75459268 Y=0.24540732 Z=0.50100638
-2: X=0.24540732 Y=0.75459268 Z=0.50100638
P 2 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 15.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
P 3 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 15.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-4: X=0.50000000 Y=0.00000000 Z=0.00000000
P 4 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 15.00000
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=0.50000000 Z=0.00000000
MULT= 1 ISPLIT=-2
P 5 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 15.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.00057358 Y=0.74740389 Z=0.75264594
MULT= 8 ISPLIT= 8
-6: X=0.99942642 Y=0.25259611 Z=0.75264594
-6: X=0.74740389 Y=0.99942642 Z=0.24735406
-6: X=0.25259611 Y=0.00057358 Z=0.24735406
-6: X=0.99942642 Y=0.74740389 Z=0.24735406
-6: X=0.00057358 Y=0.25259611 Z=0.24735406
-6: X=0.25259611 Y=0.99942642 Z=0.75264594
-6: X=0.74740389 Y=0.00057358 Z=0.75264594
P 6 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 15.00000
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=0.50000000 Z=0.50000000
MULT= 2 ISPLIT= 8
-7: X=0.50000000 Y=0.00000000 Z=0.50000000
P 7 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 15.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT=-2
P 8 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 15.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.75007802 Y=0.50013518 Z=0.25006534
MULT= 8 ISPLIT= 8
-9: X=0.24992198 Y=0.49986482 Z=0.25006534
-9: X=0.50013518 Y=0.24992198 Z=0.74993466
-9: X=0.49986482 Y=0.75007802 Z=0.74993466
-9: X=0.24992198 Y=0.50013518 Z=0.74993466
-9: X=0.75007802 Y=0.49986482 Z=0.74993466
-9: X=0.49986482 Y=0.24992198 Z=0.25006534
-9: X=0.50013518 Y=0.75007802 Z=0.25006534
P 9 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 15.00000
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=0.00000000 Z=0.56080648
MULT= 2 ISPLIT= 8
-10: X=0.00000000 Y=0.00000000 Z=0.43919352
N 1 NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 7.00000
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.87467841 Y=0.87467841 Z=0.12520722
MULT= 4 ISPLIT= 8
-11: X=0.12532159 Y=0.12532159 Z=0.12520722
-11: X=0.87467841 Y=0.12532159 Z=0.87479278
-11: X=0.12532159 Y=0.87467841 Z=0.87479278
Ga1 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 31.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -12: X=0.37597588 Y=0.87475301 Z=0.12421615
MULT= 8 ISPLIT= 8
-12: X=0.62402412 Y=0.12524699 Z=0.12421615
-12: X=0.87475301 Y=0.62402412 Z=0.87578385
-12: X=0.12524699 Y=0.37597588 Z=0.87578385
-12: X=0.62402412 Y=0.87475301 Z=0.87578385
-12: X=0.37597588 Y=0.12524699 Z=0.87578385
-12: X=0.12524699 Y=0.62402412 Z=0.12421615
-12: X=0.87475301 Y=0.37597588 Z=0.12421615
Ga2 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 31.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.62477283 Y=0.87569882 Z=0.37423493
MULT= 8 ISPLIT= 8
-13: X=0.37522717 Y=0.12430118 Z=0.37423493
-13: X=0.87569882 Y=0.37522717 Z=0.62576507
-13: X=0.12430118 Y=0.62477283 Z=0.62576507
-13: X=0.37522717 Y=0.87569882 Z=0.62576507
-13: X=0.62477283 Y=0.12430118 Z=0.62576507
-13: X=0.12430118 Y=0.37522717 Z=0.37423493
-13: X=0.87569882 Y=0.62477283 Z=0.37423493
Ga3 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 31.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.37407293 Y=0.62592707 Z=0.37404180
MULT= 4 ISPLIT= 8
-14: X=0.62592707 Y=0.37407293 Z=0.37404180
-14: X=0.62592707 Y=0.62592707 Z=0.62595820
-14: X=0.37407293 Y=0.37407293 Z=0.62595820
Ga4 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 31.00000
LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068
0.0000000-0.7071068 0.7071068
1.0000000 0.0000000 0.0000000
ATOM -15: X=0.88259376 Y=0.11740624 Z=0.37012817
MULT= 4 ISPLIT= 8
-15: X=0.11740624 Y=0.88259376 Z=0.37012817
-15: X=0.11740624 Y=0.11740624 Z=0.62987183
-15: X=0.88259376 Y=0.88259376 Z=0.62987183
Ga5 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 31.00000
LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068
0.0000000-0.7071068 0.7071068
1.0000000 0.0000000 0.0000000
ATOM -16: X=0.62500158 Y=0.62500158 Z=0.12510000
MULT= 4 ISPLIT= 8
-16: X=0.37499842 Y=0.37499842 Z=0.12510000
-16: X=0.62500158 Y=0.37499842 Z=0.87490000
-16: X=0.37499842 Y=0.62500158 Z=0.87490000
Ga6 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 31.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
Best wishes,
Kakha
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