GENERAL INFO
Title:
/Model_System/Models CuO
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/198375
Program:
vasp 5.4.4
Author:
Vidal López, Anna
Formula:
Cu2O2
Calculation type:
Geometry optimization
Functional:
N/A
Shell type:
Open shell (ISPIN 2)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.05
ISMEAR:
-5
LDIPOL:
F
IDIPOL:
0
NELECT:
34.0000
ENCUT:
520.00
EDIFF:
0.1E-04
EDIFFG:
-.1E-01
POTIM:
0.5000
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
a = 2.938256
b = 2.938256
c = 5.160747
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu
11.000
O
6.000
Coordinate type :
Both
Cartesian
Fractional
4
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
Final geometry
Cell parameters:
a = 2.969417731
b = 2.969417731
c = 5.200887678
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu
11.000
O
6.000
Coordinate type :
Both
Cartesian
Fractional
4
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
JOB
|
Gibbs energy:
-10.37957021
eV
E0:
-10.37957021
eV
dE:
8.917141E-8
eV
E-fermi:
4.1518
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
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
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
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
Load
Image 00
Report data
This HTML file
