GENERAL INFO

Title: /Pd_Pt_test 26_c_pt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1499
Program: vasp 5.3.3
Author: Li, Qiang
Formula: C5H7O2Pt64
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: 679.0000
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)
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 = 11.223310433
b = 11.223310432285007
c = 26.970610014
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.223310433
b = 11.223310432285007
c = 26.970610014
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -469.02610423 eV
E0: -469.00642344 eV
dE: 0.00003025711 eV
E-fermi: 0.4952 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License