[Wien] vacuum thickness
翠玉 耿
cygeng77 at yahoo.com.cn
Sat Aug 2 10:15:45 CEST 2003
Dear Stefaan：
Thanks a lot for your reply, I had read your step-by-step book, which gives me much help. Here I’m dealing with a phase boundary question. For the following struct I post, when perform initialization, sgroup always produces another struct, which seems neither z=0 or z=0.5 will be the center of the vacuum. So how could I apply your strategy: WF = (v0c or v5c) - :FER? Thanks in advance!
Best wishes!
Title
P LATTICE,NONEQUIV.ATOMS: 899_P4mm
MODE OF CALC=RELA unit=bohr
6.700969 6.700969 20.102907 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.66666667
MULT= 1 ISPLIT=-2
Al1 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Al2 NPT= 781 R0=0.00010000 RMT= 2.3000 Z: 13.0
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=0.66666667
MULT= 1 ISPLIT=-2
Ni1 NPT= 781 R0=0.00005000 RMT= 2.3000 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=0.00000000 Y=0.50000000 Z=0.83333333
MULT= 2 ISPLIT= 8
-4: X=0.50000000 Y=0.00000000 Z=0.83333333
Ni2 NPT= 781 R0=0.00005000 RMT= 2.3000 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=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ni3 NPT= 781 R0=0.00005000 RMT= 2.3000 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=0.00000000 Y=0.50000000 Z=0.16666667
MULT= 2 ISPLIT= 8
-6: X=0.50000000 Y=0.00000000 Z=0.16666667
Ni4 NPT= 781 R0=0.00005000 RMT= 2.3000 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 -7: X=0.00000000 Y=0.00000000 Z=0.33333333
MULT= 1 ISPLIT=-2
Ni5 NPT= 781 R0=0.00005000 RMT= 2.3000 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 -8: X=0.50000000 Y=0.50000000 Z=0.33333333
MULT= 1 ISPLIT=-2
Ni6 NPT= 781 R0=0.00005000 RMT= 2.3000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 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
0-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
3
0 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
4
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
5
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
6
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
7
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
8
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