GENERAL INFO

Title: /CN_vs_strain Cu211_Oadatom_nostrain-COCH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97018
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: C2H2Cu120O2
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: 1342.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 16.258337408
b = 10.282675435139586
c = 23.131322683
α = 90.0
β = 90.0
γ = 50.77
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 16.258337408
b = 10.282675435139586
c = 23.131322683
α = 90.0
β = 90.0
γ = 50.77
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 16.2583374084
b = 10.282675435547487
c = 23.1313226826
α = 90.0
β = 90.0
γ = 50.77
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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