GENERAL INFO

Title: Ni-5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/4203
Program: vasp 5.3.5
Author: García Muelas, Rodrigo
Formula: C3H9Ni45P
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: 476.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.366921277
b = 7.366920963628041
c = 18.045198055
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.000
P 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.366921277
b = 7.366920963628041
c = 18.045198055
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.000
P 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -315.94298902 eV
E0: -315.94067247 eV
dE: 0.006859535 eV
E-fermi: 4.3856 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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