Title: Pt8c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/245
Program: vasp 5.2.12
Author: García, Rodrigo
Formula: H288O144Pt108
Calculation type: Ab-Initio Molecular Dynamics
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 318.4 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 2232.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-04
POTIM: 1.0000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pt 7.000 1.750
O 0.700 1.340
H 0.140 1.000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 14.6234553
b = 14.623449387049767
c = 37.22426738
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
14.623455300 0.000000000 0.000000000
7.311721680 12.664280400 0.000000000
0.000000000 0.000000000 37.224267380
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: -2771.559824 eV
E0: -2771.361800 eV
dE: 0.2463806 eV
E-fermi: 1.2225 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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