GENERAL INFO

Title: g202101
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/25935
Program: vasp 5.4.4
Author: García Muelas, Rodrigo
Formula: C2O2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
Multiplicity : 2.0000
NELECT: 20.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.0190

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.0
b = 16.0
c = 17.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.0
b = 16.0
c = 17.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -28.56998976 eV
E0: -28.56998976 eV
dE: 0.000006952496 eV
E-fermi: -9.3523 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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