GENERAL INFO

Title: /Pt3 Naked_Pt3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2426
Program: vasp 5.3.5
Author: Pan, Jie
Formula: Pt3
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 30.0000
ENCUT: 400.00
EDIFF: 0.1E-04
EDIFFG: -.5E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.0
b = 15.0
c = 15.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.0
b = 15.0
c = 15.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -8.90022194 eV
E0: -8.89821611 eV
dE: 0.00004218677 eV
E-fermi: -4.4883 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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