GENERAL INFO
Title:
/Bulk_Calculations/K_Point_Optimisation 15x15x15
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/196858
Program:
vasp 5.4.1
Author:
Brennan, Kevin
Formula:
Ni4
Calculation type:
Geometry optimization
Functional:
N/A
Shell type:
Open shell (ISPIN 2)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.20
ISMEAR:
1
LDIPOL:
F
IDIPOL:
0
NELECT:
40.0000
ENCUT:
700.00
EDIFF:
0.1E-05
EDIFFG:
-.2E-01
POTIM:
0.1000
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
a = 3.51605048
b = 3.51605048
c = 3.51605048
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni
10.000
Coordinate type :
Both
Cartesian
Fractional
4
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
Final geometry
Cell parameters:
a = 3.51605048
b = 3.51605048
c = 3.51605048
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni
10.000
Coordinate type :
Both
Cartesian
Fractional
4
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
MOLECULAR INFO
Kpoint list
Scheme - Gamma
15
15
15
0
0
0
JOB
|
Gibbs energy:
-14.04042948
eV
E0:
-14.03764653
eV
E-fermi:
4.5057
eV
Eigenvalues
Spin alpha
Kpoint
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
Spin beta
Kpoint
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
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58
59
60
61
62
63
64
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66
67
68
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73
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76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
Magnetization
Images :
00
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
Load
Image 00
Report data
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