Title: Cu-5-37
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/3814
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: C2H2Cu36O
Calculation type: Single point
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: 412.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.1000

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
O 0.700 1.342

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
Lattice vectors
7.698600054 0.000000000 0.000000000
3.849300027 6.667183220 0.000000000
0.000000000 0.000000000 21.000000000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -158.19118046 eV
E0: -158.18727782 eV
E-fermi: 0.473 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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