Title: /redCO2 Pd(111)-In-surf-CO-fcc-free-z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29727
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: CInOPd63
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: 643.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.162400246
b = 11.162400245787246
c = 16.835500717
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
11.162400246 0.000000000 0.000000000
-5.581200123 9.666922180 0.000000000
0.000000000 0.000000000 16.835500717
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 4 1
0 0 0

JOB |

Gibbs energy: -337.60720204 eV
E0: -337.56972089 eV
dE: 0.0000678066 eV
E-fermi: 2.6133 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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