GENERAL INFO

Title: /Mechanisms/Coverage_Path/6_H C_Cov_Regen_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/196950
Program: vasp 5.4.4
Author: Brennan, Kevin
Formula: CH11NaNi36
Calculation type: Frequencies
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: 376.0000
ENCUT: 700.00
EDIFF: 0.1E-05
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.477700787
b = 7.477700786368178
c = 28.105517126
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.000
H 1.000
C 4.000
Na 1.000
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: -169.62916344 eV
E0: -169.61673412 eV
dE: 0.0002649618 eV
E-fermi: -1.2522 eV

Eigenvalues

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Kpoint

Spin beta

Kpoint

Magnetization

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Vibrational frequencies


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Structure

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