GENERAL INFO

Title: /Explicit_Solvation_Phase/TS_calculations/CHNH_CH2N TS_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304457
Program: vasp 5.4.4
Author: Brennan, Kevin
Formula: CH23NNi36O6
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: 428.0000
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 = 28.105517126
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
H 1.000
N 5.000
Ni 10.000
O 6.000
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 = 28.105517126
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
H 1.000
N 5.000
Ni 10.000
O 6.000
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: -213.83030611 eV
E0: -213.81255311 eV
dE: -0.00001860878 eV
E-fermi: -0.0812 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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