GENERAL INFO

Title: Pd_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/373643
Program: vasp 5.4.4
Author: Cai, Wenwei
Formula: HPd64
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 641.0000
ENCUT: 300.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.9451
b = 10.945100000033722
c = 21.7025
α = 90.0
β = 90.0
γ = 120.0
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 = 10.9451
b = 10.945100000033722
c = 21.7025
α = 90.0
β = 90.0
γ = 120.0
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: -347.42650147 eV
E0: -347.04940476 eV
dE: 0.0000155876 eV
E-fermi: 1.0309 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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