GENERAL INFO

Title: /Gas_phase CO2(g)-30deg
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1653
Program: vasp 5.3.5
Author: Strugovshchikov, Evgenii
Formula: CO2
Calculation type: Geometry optimization
Functional: PBE
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: 16.0000
ENCUT: 700.00
EDIFF: 0.1E-06
EDIFFG: 0.1E-06
POTIM: 0.4000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -22.34584349 eV
E0: -22.34584349 eV
E-fermi: -8.5348 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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