GENERAL INFO

Title: Cu-1-05
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/3744
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: C2H6Cu36
Calculation type: Improved Dimer Method
Functional: PBE
Shell type: Closed shell (ISPIN 1)

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 410.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.2000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Cu 2.740 1.562
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.698600054
b = 7.698600053705334
c = 21.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -167.84908010 eV
E0: -167.84693467 eV
dE: 0.00002992221 eV
E-fermi: 0.6114 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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