GENERAL INFO

Title: /Cu/111/OH/F/lsolvf lsolvf
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113727
Program: vasp 5.3.3
Author: Panja, Suraj
Formula: HCu80O
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: F
IDIPOL: 0
NELECT: 887.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.1500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Cu 2.740 1.562
O 0.700 1.342
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.282675436
b = 10.282675435613555
c = 20.395769336
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.00
O 6.00
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

3 3 1
0 0 0

JOB |

Gibbs energy: -300.37808019 eV
E0: -300.37114412 eV
E-fermi: 1.6714 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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