Title: Ru4c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/249
Program: vasp 5.2.12
Author: García, Rodrigo
Formula: H144O72Ru135
Calculation type: Ab-Initio Molecular Dynamics
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 308.4 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 1656.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-04
POTIM: 1.0000

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ru 4.700 1.640
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 14.092462546
b = 14.09246254624532
c = 23.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
14.092462546 0.000000000 0.000000000
7.046231273 12.204430567 0.000000000
0.000000000 0.000000000 23.000000000
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Gibbs energy: -2275.394287 eV
E0: -2275.271562 eV
dE: -0.01237294 eV
E-fermi: 5.5611 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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