GENERAL INFO

Title: pd_bulk_latpar_opt_1_08
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/482644
Program: vasp 6.2.0
Author: Brennan-Pollak, Conor
Formula: Pd4
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 40.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 2.991546547538956
b = 2.991546547538956
c = 2.991546547538956
α = 60.0
β = 60.0
γ = 60.0
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 = 4.230685701
b = 4.230685701
c = 4.230685701
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pd 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -8.04466867 eV
E0: -8.04279659 eV
E-fermi: 2.1651 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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