GENERAL INFO

Title: /Bulk Pt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59897
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Pt4
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: F
IDIPOL: 0
NELECT: 40.0000
ENCUT: 600.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 3.923160076
b = 3.923160076
c = 3.923160076
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 3.923160076
b = 3.923160076
c = 3.923160076
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

8 8 8
0 0 0

JOB |

Gibbs energy: -24.39218702 eV
E0: -24.38994047 eV
dE: 0.0004802479 eV
E-fermi: 11.2346 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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