Title: /XPS XPS-Cu(100)-1Sn-ref
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/30971
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Cu53Sn
Calculation type: Single point
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 587.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.70786921864085
b = 7.70786921864085
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
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

6 6 1
0 0 0

JOB |

Gibbs energy: -191.60436372 eV
E0: -191.59889401 eV
E-fermi: 2.0985 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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