GENERAL INFO

Title: /CO-frequencies Cu(100)-6x2-10CO-4T6B-83ML
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29122
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C10Cu48O10
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: 628.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.415738438
b = 5.138579479
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
C 4.00
O 6.00
C 4.00
O 6.00
C 4.00
O 6.00
C 4.00
O
C
O
C
O
C
O
C
O
C
O
C
O
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.415738438
b = 5.138579479
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
C 4.00
O 6.00
C 4.00
O 6.00
C 4.00
O 6.00
C 4.00
O
C
O
C
O
C
O
C
O
C
O
C
O
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

2 6 1
0 0 0

JOB |

Gibbs energy: -323.88984010 eV
E0: -323.88577420 eV
dE: 0.0006076465 eV
E-fermi: 0.5997 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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