GENERAL INFO

Title: /Coadsorption Cu100-OH_H-OH_H-OH_H-OH_H-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/70326
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: H4Cu90O4
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: 1018.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.906424294
b = 10.906424294
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 10.906424294
b = 10.906424294
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.9064242938
b = 10.9064242938
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
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