GENERAL INFO

Title: /Isolated_Molecules/Cl2 cl2_isolated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/491144
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: Cl2
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: 14.0000
EDIFF:
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.0
b = 15.0
c = 17.015
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cl 7.000
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: -0.20210001 eV
E0: -0.20210001 eV
dE: 0.000007045289 eV
E-fermi: -7.2918 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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