Title: /Adsorption/ru/7x4 G1
Browse item: https://www.iochem-bd.org:443/handle/10/4452
Program: vasp 5.3.3
Author: Li, Qiang: Institute of Chemical Research of Catalonia
Formula: C10H12O3Ru84
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: 742.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ru 4.168 1.639
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 18.98819995
b = 10.850399971156524
c = 21.436357945
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
18.988199950 0.000000000 0.000000000
-5.425199986 9.396722016 0.000000000
0.000000000 0.000000000 21.436357945
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: -882.55767953 eV
E0: -882.54094191 eV
E-fermi: 1.0072 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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