GENERAL INFO
Title:
oxides-PtO2-bulk
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/31051
Program:
vasp 5.4.4
Author:
Fako, Edvin
Formula:
O4Pt2
Calculation type:
Geometry optimization
Functional:
PBE
Shell type:
Open shell (ISPIN 2)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.05
ISMEAR:
0
LDIPOL:
F
IDIPOL:
0
NELECT:
44.0000
ENCUT:
450.00
EDIFF:
0.1E-04
EDIFFG:
0.1E-03
POTIM:
0.2000
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
a = 4.191788
b = 4.554668
c = 4.611381
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt
10.000
O
6.000
Coordinate type :
Both
Cartesian
Fractional
6
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
Final geometry
Cell parameters:
a = 3.180110111
b = 4.525825035
c = 4.554265412
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt
10.000
O
6.000
Coordinate type :
Both
Cartesian
Fractional
6
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
MOLECULAR INFO
Kpoint list
Scheme - Gamma
11
9
9
0
0
0
JOB
|
Gibbs energy:
-36.70912637
eV
E0:
-36.70912637
eV
dE:
0.00005866145
eV
E-fermi:
6.6371
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
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
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
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
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