GENERAL INFO

Title: /Bulks/Alloys CePd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69546
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ce4Pd4
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: 88.0000
ENCUT: 700.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 3.88023775
b = 11.14465861
c = 4.54937007
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ce 12.00
Pd 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 3.813506211025904
b = 11.051081943665665
c = 4.511990704685804
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ce 12.00
Pd 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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