GENERAL INFO

Title: /Bulks/Metals Pd-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69593
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Pd4
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 40.0000
ENCUT: 800.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 3.93863432
b = 3.93863432
c = 3.93863432
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pd 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 3.9397982938909877
b = 3.9397982938909877
c = 3.9397982938909877
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pd 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License