GENERAL INFO

Title: pristine-epo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/52388
Program: vasp 5.4.4
Author: Ruiz, Andrea
Formula: C216O
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: T
IDIPOL: 3
NELECT: 870.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.80193
b = 14.801934747302461
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
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 = 14.80193
b = 14.801934747302461
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
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: -2010.26996346 eV
E0: -2010.26093791 eV
dE: 0.000008076928 eV
E-fermi: 0.4569 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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