Dear Prof. and User:
I have a question at the total energy calculations of CXY, hexagonal
and Simple Cubic structure.
I get the CXY with atom's few displacement from hexagonal structure,
but It gave so large different total energy as follow:
hexagonal E_hex = -3276.4987Ry
(optimized by Volume)
k-point : 1000 (11 * 11
* 8 ) 76
CXY E_cxy = -3276.5432Ry
(force non-equal zero, but I think it doesn't
matter )
k-point : 300 (7 * 7 *5)
48
Cubic E_cubic = -1638.2629 * 2 = -
3275.5258 Ry (optimized by Volume)
k-point : 2500 (13 * 13
*13) 84
Other parameters are Km*Rm =8,
E_hex > E_cubic > E_cxy, does it means the CXY phase
is more stable than cubic? It is impossible!
did I make some mistakes at this calculations? Thank for your help!
PS: case.struct is attached! I used Wien_03
--
--------------------------------------------------------------------------
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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ScN-1.208
CXY LATTICE,NONEQUIV.ATOMS: 2 63 Cmcm
RELA
7.051000 12.212690 8.517608 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.16670000 Z=0.25000000
MULT= 2 ISPLIT= 8
-1: X=0.00000000 Y=0.83330000 Z=0.75000000
N 1 NPT= 781 R0=.000100000 RMT= 1.80000 Z: 7.
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.00000000 Y=0.16670000 Z=0.75000000
MULT= 2 ISPLIT= 8
-2: X=0.00000000 Y=0.83330000 Z=0.25000000
Sc1 NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
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 0.5000000
2
-1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.5000000
3
1 0 0 0.0000000
0-1 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 0.5000000
6
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.5000000
7
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
8
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ScN-1.208
H LATTICE,NONEQUIV.ATOMS: 2 194 P63/mmc
RELA
7.051000 7.051000 8.517608 90.000000 90.000000120.000000
ATOM -1: X=0.33333333 Y=0.66666666 Z=0.75000000
MULT= 2 ISPLIT= 4
-1: X=0.66666667 Y=0.33333334 Z=0.25000000
N NPT= 781 R0=.000100000 RMT= 1.80000 Z: 7.
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666666 Z=0.25000000
MULT= 2 ISPLIT= 4
-2: X=0.66666667 Y=0.33333334 Z=0.75000000
Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 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 0.5000000
4
0 1 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.5000000
5
1-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.5000000
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 0.5000000
10
-1 1 0 0.0000000
0 1 0 0.0000000
0 0-1 0.5000000
11
1 0 0 0.0000000
1-1 0 0.0000000
0 0-1 0.5000000
12
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
13
0 1 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
14
1-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
15
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.5000000
16
0-1 0 0.0000000
1-1 0 0.0000000
0 0-1 0.5000000
17
-1 1 0 0.0000000
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0 0-1 0.5000000
18
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
19
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0 1 0 0.0000000
0 0 1 0.0000000
20
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
21
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.5000000
22
1-1 0 0.0000000
0-1 0 0.0000000
0 0 1 0.5000000
23
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.5000000
24
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ScN-NaCl
F 2
RELA
8.120767 8.120767 8.120767 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
N NPT= 781 R0=.000100000 RMT= 1.80000 Z: 7.00000
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= 2
Sc NPT= 781 R0=.000050000 RMT= 2.00000 Z: 21.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 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 0-1 0.0000000
0-1 0 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 0-1 0.0000000
0-1 0 0.0000000
4
0 1 0 0.0000000
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0 0-1 0.0000000
5
0 0 1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
6
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
7
0 0 1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
8
0 1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
9
0 0 1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
10
0 1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
11
0 0 1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
12
0-1 0 0.0000000
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0 0-1 0.0000000
13
0-1 0 0.0000000
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14
0 0-1 0.0000000
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15
0 0-1 0.0000000
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16
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17
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18
1 0 0 0.0000000
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19
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20
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21
0 0-1 0.0000000
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22
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23
0 0-1 0.0000000
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24
0 0 1 0.0000000
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25
0 1 0 0.0000000
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26
0 0 1 0.0000000
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27
0 1 0 0.0000000
0 0 1 0.0000000
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28
1 0 0 0.0000000
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29
-1 0 0 0.0000000
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30
1 0 0 0.0000000
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31
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
32
0 0 1 0.0000000
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33
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
34
0 1 0 0.0000000
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0 0 1 0.0000000
35
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
36
0 0-1 0.0000000
0 1 0 0.0000000
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37
0-1 0 0.0000000
0 0 1 0.0000000
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38
0 0-1 0.0000000
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39
0-1 0 0.0000000
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40
0 0-1 0.0000000
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41
0-1 0 0.0000000
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42
0 0-1 0.0000000
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43
0-1 0 0.0000000
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44
1 0 0 0.0000000
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45
1 0 0 0.0000000
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46
-1 0 0 0.0000000
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47
-1 0 0 0.0000000
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48