GENERAL INFO

Title: /BM_dataset/polyurethanes/metal_surfaces cu-sur
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110192
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: Cu144
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1584.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.5E-02
POTIM: 0.2500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.147900581
b = 15.14790058198867
c = 21.184000015
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.1479005814
b = 15.14790058149226
c = 21.1840000153
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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