[Wien] Slab covergence
MoonfalL
miracle.fei at gmail.com
Fri Aug 11 18:41:00 CEST 2006
Dear Prof. and Wien
user:
I want to test the surface energy's covergence; according to the
suggestions
at this list,I do the following
calculations:
slab with : 7 \ 9 \ 11 atom
layers
each model in 15 \ 20 \ 25 bohr vacuum
thickness
the result list
here:
E_slab
vacuum 7(layers) 9(layers)
11(layers)
15 -48168.15027 -61930.51462 -75692.87704
20 -48168.14974 -61930.51284 -75692.87596
25 -48168.14885 -61930.51269 -75692.87490
surface energy (E_slab - n*
E_bulk)
7 9
11
15 0.21361 0.23894 0.26620
20 0.21414 0.24072 0.26728
25 0.21503 0.24087 0.26834
RKM =
6
k-points
8(7*7*1)
my questions
are:
1) why the energy increases when the vacuum thickness
increases?
2) then why the surface energy insreases when the atom layers
increases?
3) then how to judge the vacuum thickness is
enough,
and the atom layers is
enough?
Can somebody give me some advices? Thanks very
much!
also I check the :VZERO, but it is too different from bulk system, tomorrow
I will give the
:VZERO numerical
value
the attachments are struct files
!
Best!
Pengfei
--
--------------------------------------------------------------------------
Guan Pengfei, Ph. D
Inst.f. Physics, Tsinghua U, Beijing, China
Phone: +86-010-6218-2756 Mobile: +86-138-1060-9671
Email: miracle.fei at gmail.com
WWW: http://www.phys.tsinghua.edu.cn
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YN-1.219
H LATTICE,NONEQUIV.ATOMS: 8 187 P-6m2
RELA
7.630840 7.630840 47.905982 90.000000 90.000000120.000000
ATOM -1: X=0.66666666 Y=0.33333333 Z=0.29125780
MULT= 2 ISPLIT= 4
-1: X=0.66666666 Y=0.33333333 Z=0.70874220
N 1 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
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=0.19417187
MULT= 2 ISPLIT= 4
-2: X=0.00000000 Y=0.00000000 Z=0.80582813
N 2 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.66666666 Y=0.33333333 Z=0.09708594
MULT= 2 ISPLIT= 4
-3: X=0.66666666 Y=0.33333333 Z=0.90291406
N 3 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
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=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
N 4 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.66666666 Y=0.33333333 Z=0.19417187
MULT= 2 ISPLIT= 4
-5: X=0.66666666 Y=0.33333333 Z=0.80582813
Y 1 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
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=0.00000000 Z=0.29125780
MULT= 2 ISPLIT= 4
-6: X=0.00000000 Y=0.00000000 Z=0.70874220
Y 2 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.66666666 Y=0.33333333 Z=0.00000000
MULT= 1 ISPLIT= 4
Y 3 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
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=0.00000000 Z=0.09708594
MULT= 2 ISPLIT= 4
-8: X=0.00000000 Y=0.00000000 Z=0.90291406
Y 4 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
0-1 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
2
-1 1 0 0.0000000
-1 0 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
0-1 0 0.0000000
1-1 0 0.0000000
0 0-1 0.0000000
5
-1 1 0 0.0000000
-1 0 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
-1 1 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
8
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
9
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
10
-1 1 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
11
1 0 0 0.0000000
1-1 0 0.0000000
0 0-1 0.0000000
12
-------------- next part --------------
YN-1.219
H LATTICE,NONEQUIV.ATOMS: 10 187 P-6m2
RELA
7.630840 7.630840 57.207976 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.32519920
MULT= 2 ISPLIT= 4
-1: X=0.00000000 Y=0.00000000 Z=0.67480080
N 1 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333334 Y=0.66666667 Z=0.24389940
MULT= 2 ISPLIT= 4
-2: X=0.33333334 Y=0.66666667 Z=0.75610060
N 2 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.16259960
MULT= 2 ISPLIT= 4
-3: X=0.00000000 Y=0.00000000 Z=0.83740040
N 3 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.33333334 Y=0.66666667 Z=0.08129980
MULT= 2 ISPLIT= 4
-4: X=0.33333334 Y=0.66666667 Z=0.91870020
N 4 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
N 5 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
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=0.00000000 Z=0.24389940
MULT= 2 ISPLIT= 4
-6: X=0.00000000 Y=0.00000000 Z=0.75610060
Y 1 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.33333334 Y=0.66666667 Z=0.32519920
MULT= 2 ISPLIT= 4
-7: X=0.33333334 Y=0.66666667 Z=0.67480080
Y 2 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
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=0.00000000 Z=0.08129980
MULT= 2 ISPLIT= 4
-8: X=0.00000000 Y=0.00000000 Z=0.91870020
Y 3 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.33333334 Y=0.66666667 Z=0.00000000
MULT= 1 ISPLIT= 4
Y 4 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.33333334 Y=0.66666667 Z=0.16259960
MULT= 2 ISPLIT= 4
-10: X=0.33333334 Y=0.66666667 Z=0.83740040
Y 5 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
0-1 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
2
-1 1 0 0.0000000
-1 0 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
0-1 0 0.0000000
1-1 0 0.0000000
0 0-1 0.0000000
5
-1 1 0 0.0000000
-1 0 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
-1 1 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
8
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
9
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
10
-1 1 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
11
1 0 0 0.0000000
1-1 0 0.0000000
0 0-1 0.0000000
12
-------------- next part --------------
YN-1.219
H LATTICE,NONEQUIV.ATOMS: 12 187 P-6m2
RELA
7.630840 7.630840 66.509970 90.000000 90.000000120.000000
ATOM -1: X=0.66666666 Y=0.33333333 Z=0.34964660
MULT= 2 ISPLIT= 4
-1: X=0.66666666 Y=0.33333333 Z=0.65035340
N 1 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
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=0.27971728
MULT= 2 ISPLIT= 4
-2: X=0.00000000 Y=0.00000000 Z=0.72028272
N 2 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.66666666 Y=0.33333333 Z=0.20978796
MULT= 2 ISPLIT= 4
-3: X=0.66666666 Y=0.33333333 Z=0.79021204
N 3 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
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=0.00000000 Z=0.13985864
MULT= 2 ISPLIT= 4
-4: X=0.00000000 Y=0.00000000 Z=0.86014136
N 4 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.66666666 Y=0.33333333 Z=0.06992932
MULT= 2 ISPLIT= 4
-5: X=0.66666666 Y=0.33333333 Z=0.93007068
N 5 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
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=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
N 6 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.66666666 Y=0.33333333 Z=0.27971728
MULT= 2 ISPLIT= 4
-7: X=0.66666666 Y=0.33333333 Z=0.72028272
Y 1 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
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=0.00000000 Z=0.34964660
MULT= 2 ISPLIT= 4
-8: X=0.00000000 Y=0.00000000 Z=0.65035340
Y 2 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.66666666 Y=0.33333333 Z=0.13985864
MULT= 2 ISPLIT= 4
-9: X=0.66666666 Y=0.33333333 Z=0.86014136
Y 3 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.66666666 Y=0.33333333 Z=0.00000000
MULT= 1 ISPLIT= 4
Y 4 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.00000000 Y=0.00000000 Z=0.06992932
MULT= 2 ISPLIT= 4
-11: X=0.00000000 Y=0.00000000 Z=0.93007068
Y 5 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.00000000 Y=0.00000000 Z=0.20978796
MULT= 2 ISPLIT= 4
-12: X=0.00000000 Y=0.00000000 Z=0.79021204
Y 6 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 39.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
0-1 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
2
-1 1 0 0.0000000
-1 0 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
0-1 0 0.0000000
1-1 0 0.0000000
0 0-1 0.0000000
5
-1 1 0 0.0000000
-1 0 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
-1 1 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
8
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
9
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
10
-1 1 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
11
1 0 0 0.0000000
1-1 0 0.0000000
0 0-1 0.0000000
12
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