GENERAL INFO

Title: pd_slab_constant_potential_h_5_0_994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/482832
Program: vasp 6.2.0
Author: Brennan-Pollak, Conor
Formula: H5Pd16
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: 164.0100
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.6524339996545105
b = 5.6524340001866795
c = 25.0430988
α = 87.3
β = 87.3
γ = 60.0
Nuclei charge
Pd 10.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 5.6524339996545105
b = 5.6524340001866795
c = 25.0430988
α = 87.3
β = 87.3
γ = 60.0
Nuclei charge
Pd 10.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 5.6524339996545105
b = 5.6524340001866795
c = 25.0430988
α = 87.3
β = 87.3
γ = 60.0
Nuclei charge
Pd 10.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -40.62549353 eV
E0: -40.62688236 eV
dE: 0.00000135865 eV
E-fermi: -9.6303 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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