GENERAL INFO
Title:
_H1_b
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/14065
Program:
vasp 5.4.4
Author:
Fako, Edvin
Formula:
C18H
Calculation type:
Single point
Functional:
N/A
Shell type:
Open shell (ISPIN 2)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.02
ISMEAR:
-5
LDIPOL:
T
IDIPOL:
3
NELECT:
73.0000
ENCUT:
500.00
EDIFF:
0.1E-05
POTIM:
0.1000
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
a = 7.43
b = 7.4299999219551935
c = 18.063209076
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C
4.000
H
1.000
Coordinate type :
Both
Cartesian
Fractional
0
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
MOLECULAR INFO
Kpoint list
Scheme - Gamma
15
15
1
0
0
0
JOB
|
Gibbs energy:
-167.53614257
eV
E0:
-167.53614257
eV
E-fermi:
-1.6541
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
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
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
Magnetization
Images :
00
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
Load
Image 00
Report data
This HTML file
