GENERAL INFO

Title: i341107
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/25332
Program: vasp 5.4.4
Author: García Muelas, Rodrigo
Formula: C3H4Cu36O
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 418.0000
ENCUT: 450.00
EDIFF: 0.1E-02
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.707869219
b = 7.707869219
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.707869219
b = 7.707869219
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -173.53111772 eV
E0: -173.52909397 eV
dE: 0.0003366798 eV
E-fermi: 0.2316 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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