GENERAL INFO
Title:
/Bulks CuO
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/65100
Program:
vasp 5.4.4
Author:
Morales-Vidal, Jordi
Formula:
Cu4O4
Calculation type:
Single point
Functional:
PBE
Shell type:
Closed shell (ISPIN 1)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.05
ISMEAR:
0
LDIPOL:
F
IDIPOL:
0
NELECT:
68.0000
ENCUT:
500.00
EDIFF:
0.1E-05
POTIM:
0.5000
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
a = 4.158996848307665
b = 4.173000138540599
c = 5.172325839965624
α = 90.0
β = 90.04
γ = 90.03
Nuclei charge
Cu
11.00
O
6.00
Coordinate type :
Both
Cartesian
Fractional
0
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
JOB
|
Gibbs energy:
-39.43024818
eV
E0:
-39.42679761
eV
E-fermi:
4.7405
eV
Eigenvalues
Spin alpha
Kpoint
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
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55
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58
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61
62
63
64
65
66
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68
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70
71
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75
76
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78
79
80
81
82
83
84
85
86
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88
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90
91
92
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101
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191
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193
194
195
196
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
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