GENERAL INFO

Title: pdau-c4h7o-oh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/575
Program: vasp 5.3.3
Author: Jover Modrego, Jesús
Formula: C4H8Au72O2Pd24
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 1068.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 17.7378
b = 11.825195864874653
c = 22.03507768
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.000
Pd 10.000
C 4.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 17.7378
b = 11.825195864874653
c = 22.03507768
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.000
Pd 10.000
C 4.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -410.12761951 eV
E0: -410.08714547 eV
dE: 0.0006282593 eV
E-fermi: 0.8117 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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