GENERAL INFO
Title:
/MASnI3/pseudo-cubic/PBEsol Optimization
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/68432
Program:
vasp 5.4.4
Author:
Echeverria, Carlos
Formula:
CH6I3NSn
Calculation type:
Geometry optimization
Functional:
PBEsol
Shell type:
Open shell (ISPIN 2)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.04
ISMEAR:
0
LDIPOL:
F
IDIPOL:
0
NELECT:
50.0000
ENCUT:
500.00
EDIFF:
0.1E-05
EDIFFG:
-.2E-01
POTIM:
0.5000
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
a = 6.1578397311834765
b = 6.074463292250859
c = 6.120077595751806
α = 89.99
β = 92.12
γ = 89.99
Nuclei charge
Sn
14.000
I
7.000
C
4.000
N
5.000
H
1.000
Coordinate type :
Both
Cartesian
Fractional
12
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
Final geometry
Cell parameters:
a = 6.1578397311834765
b = 6.074463292250859
c = 6.120077595751806
α = 89.99
β = 92.12
γ = 89.99
Nuclei charge
Sn
14.000
I
7.000
C
4.000
N
5.000
H
1.000
Coordinate type :
Both
Cartesian
Fractional
12
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
JOB
|
Gibbs energy:
-52.97213024
eV
E0:
-52.97213024
eV
E-fermi:
3.2979
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
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
DOS
Atom selection
Description
Line
Spin
Up
Down
Both
Orbital selection
Select all
Deselect all
s
Select p
Deselect p
py
pz
px
Select d
Deselect d
dxy
dyz
dz2
dxz
dx2
Select f
Deselect f
f1
f2
f3
f4
f5
f6
f7
Add new line
Remove line
Plot graphic
Wrong parameters
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
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Image 00
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