Title: /Adsorption/ni/7x4 E
Browse item: https://www.iochem-bd.org:443/handle/10/4437
Program: vasp 5.3.3
Author: Li, Qiang: Institute of Chemical Research of Catalonia
Formula: C17H20Ni84O5
Calculation type: Single point
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 958.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ni 2.626 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 = 17.415999413
b = 9.951999664451893
c = 21.094299316
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
17.415999413 0.000000000 0.000000000
-4.975999832 8.618684528 0.000000000
0.000000000 0.000000000 21.094299316
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -691.53353000 eV
E0: -691.53931007 eV
E-fermi: 0.4184 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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