GENERAL INFO

Title: /Ni_111_C/TSs TS_O+H__OH_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95004
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: CHNi48O
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: T
IDIPOL: 3
NELECT: 491.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.617895155
b = 8.617895155786215
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
H 1.00
O 6.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.61789515514497
b = 8.617895155144968
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
H 1.00
O 6.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -269.90350062 eV
E0: -269.89461501 eV
dE: 0.00002138558 eV
E-fermi: 0.9613 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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