Title: /C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(1)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29137
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: CCu90O
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: 1000.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.0500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.900573187
b = 10.900573187
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
10.900573187 0.000000000 0.000000000
0.000000000 10.900573187 0.000000000
0.000000000 0.000000000 20.000000000
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -335.68343910 eV
E0: -335.67122185 eV
E-fermi: 1.0229 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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