GENERAL INFO
Title:
/Metal_structures/NiCu_structures NiCu-hexa
Browse item:
https://iochem-bd.urv.es:443/browse/handle/100/1520
Program:
vasp 5.3.5
Author:
Strugovshchikov, Evgenii
Formula:
CuNi
Calculation type:
Geometry optimization
Functional:
PBE
Shell type:
Open shell (ISPIN 2)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.03
ISMEAR:
0
LDIPOL:
F
IDIPOL:
0
NELECT:
21.0000
ENCUT:
700.00
EDIFF:
0.1E-04
EDIFFG:
0.1E-04
POTIM:
0.4000
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
a = 2.47156420645006
b = 2.47156420645006
c = 4.0999737
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni
10.000
Cu
11.000
Coordinate type :
Both
Cartesian
Fractional
2
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
Final geometry
Cell parameters:
a = 2.5052819308468792
b = 2.5052819308468792
c = 4.176180478
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni
10.000
Cu
11.000
Coordinate type :
Both
Cartesian
Fractional
2
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
JOB
|
Gibbs energy:
-9.14644614
eV
E0:
-9.14615008
eV
dE:
0.000007703582
eV
E-fermi:
8.1824
eV
Eigenvalues
Spin alpha
Kpoint
1
2
3
4
5
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7
8
9
10
11
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113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
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
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105
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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
Magnetization
Images :
00
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
Load
Image 00
Report data
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