GENERAL INFO

Title: /Bulks/Metals Ti-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69587
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Ti2
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: 24.0000
ENCUT: 800.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 2.9357319232335963
b = 2.9357319232335963
c = 4.64085615
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ti 12.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 2.9391139903100645
b = 2.9391139903100645
c = 4.639704265899479
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ti 12.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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