GENERAL INFO

Title: /Implicit_Solvation_Phase/CH4+NH3 CH4+NH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304485
Program: vasp 5.4.4
Author: Brennan, Kevin
Formula: CH16NNi36
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 385.0000
ENCUT: 700.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.477700787
b = 7.477700786368178
c = 36.105517126
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.000
H 1.000
C 4.000
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.477700787
b = 7.477700786368178
c = 36.105517126
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.000
H 1.000
C 4.000
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -198.07570192 eV
E0: -198.06056094 eV
dE: 0.0001166731 eV
E-fermi: -6.7402 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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