Title: Pt-S2W-TS-H3COH-H2COH_(vacuum)
Browse item: https://www.iochem-bd.org:443/handle/10/7250
Program: vasp 5.3.3
Author: Garcia-Ratés, Miquel: Institute of Chemical Research of Catalonia
Formula: CH8O3Pt48
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: 510.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.5E-01
POTIM: 0.0200

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]

Cell parameters:
a = 9.719671949
b = 9.719671949869202
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
9.719671949 0.000000000 0.000000000
4.859835975 8.417482825 0.000000000
0.000000000 0.000000000 20.000000000
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: -342.37055522 eV
E0: -342.33745219 eV
dE: 0.00003045326 eV
E-fermi: 2.2239 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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