GENERAL INFO

Title: /Cu-CO2_111/Cu-CO2_111_strain0_5 3_CHO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215968
Program: vasp 5.4.4
Author: Yin, Jun
Formula: CHCu80O
Calculation type: Single point
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 891.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.332500458
b = 10.332500457790122
c = 25.493099213
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -301.02722777 eV
E0: -300.72130945 eV
E-fermi: 0.3355 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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