GENERAL INFO
Title:
/bulk_opt ni2p
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/12834
Program:
vasp 5.4.4
Author:
Li, Qiang
Formula:
Ni6P3
Calculation type:
Geometry optimization
Functional:
PBE
Shell type:
Open shell (ISPIN 2)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.10
ISMEAR:
1
LDIPOL:
F
IDIPOL:
0
NELECT:
75.0000
ENCUT:
600.00
EDIFF:
0.1E-06
EDIFFG:
-.2E-01
POTIM:
0.1000
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
a = 5.867
b = 5.866999999997141
c = 3.389
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni
10.00
P
5.00
Coordinate type :
Both
Cartesian
Fractional
9
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
Final geometry
Cell parameters:
a = 5.867
b = 5.866999999997141
c = 3.389
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni
10.00
P
5.00
Coordinate type :
Both
Cartesian
Fractional
9
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
JOB
|
Gibbs energy:
-54.02987153
eV
E0:
-54.02884509
eV
dE:
0.00005821316
eV
E-fermi:
8.031
eV
Eigenvalues
Spin alpha
Kpoint
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111
112
Spin beta
Kpoint
1
2
3
4
5
6
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9
10
11
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111
112
Magnetization
Images :
00
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
Load
Image 00
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