GENERAL INFO

Title: /DOS CuML-Pt(111)(3x3)-DOS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113819
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Cu9Pt36
Calculation type: Single point
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: -5
LDIPOL: T
IDIPOL: 3
NELECT: 459.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.3155757
b = 8.315575722148553
c = 21.053
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.00
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

4 4 1
0 0 0

JOB |

Gibbs energy: -247.95696824 eV
E0: -247.95696824 eV
dE: 0.000001558008 eV
E-fermi: 2.9288 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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