GENERAL INFO

Title: Pt-e1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1376
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: C2H6OPt48
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 500.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.1E-01
POTIM: 0.2500
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pt 7.000 1.750
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.719671949
b = 9.719671949869202
c = 27.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.000
C 4.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.719671949
b = 9.719671949869202
c = 27.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.000
C 4.000
H 1.000
O 6.000
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: -330.31314686 eV
E0: -330.27159993 eV
dE: 0.00001842212 eV
E-fermi: 0.26 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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