GENERAL INFO
Title:
/References/Bulk-metals Co-bulk
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/34715
Program:
vasp 5.4.4
Author:
Morales-Vidal, Jordi
Formula:
Co2
Calculation type:
Single point
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:
18.0000
ENCUT:
500.00
EDIFF:
0.1E-05
POTIM:
0.5000
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
a = 2.492961069
b = 2.4929610689039268
c = 4.028513044
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Co
9.00
Coordinate type :
Both
Cartesian
Fractional
0
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
JOB
|
Gibbs energy:
-14.07263563
eV
E0:
-14.07153685
eV
E-fermi:
10.2529
eV
Eigenvalues
Spin alpha
Kpoint
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Spin beta
Kpoint
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
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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
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143
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153
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191
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193
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195
196
197
198
Magnetization
Images :
00
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
Load
Image 00
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