GENERAL INFO

Title: B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9128
Program: vasp 5.3.5
Author: Ortuño, Manuel
Formula: Pd64
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: 640.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.107600212
b = 11.107600212282831
c = 26.802099228
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.107600212
b = 11.107600212282831
c = 26.802099228
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -321.94899001 eV
E0: -321.90496801 eV
dE: 0.0007658014 eV
E-fermi: -0.3541 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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