GENERAL INFO

Title: /Molecules/H2 H2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492776
Program: vasp 6.4.2
Author: Floriano Costa, Gabriel: Barroso-Martinez, Jaxiry: Fenoll Silvestre, Didac Armand: Escudero-Escribano, María: Garcia Melchor, Max
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: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.0
b = 15.0
c = 15.737166
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: -7.47255356 eV
E0: -7.47255356 eV
dE: 0.000009036606 eV
E-fermi: -10.5375 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License