GENERAL INFO

Title: /Isolated_Molecules/H2 h2_isolated_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/491145
Program: vasp 6.4.1
Author: Brennan-Pollak, Conor: Fabregat-Santiago, Francisco: Segura-Sanchis, Elena: Mas-Marzá, Elena: Barrantes, MConsuelo: Fenoll Silvestre, Didac Armand: Garcia Melchor, Max: Solera-Rojas, Jose: Mejuto, Carmen
Formula: H2
Calculation type: Single point
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 2.0000
EDIFF:
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.0
b = 15.0
c = 15.737
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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

1 1 1
0 0 0

JOB |

Gibbs energy: -7.46551517 eV
E0: -7.46551517 eV
dE: 0.0005794368 eV
E-fermi: -10.4318 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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