GENERAL INFO

Title: /Bulks/Alloys TiPd₂
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69561
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Pd4Ti2
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: 64.0000
ENCUT: 700.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 3.274796
b = 3.274796
c = 8.776466
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ti 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 = 3.266953913864902
b = 3.266953913864902
c = 8.752805631584994
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ti 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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