GENERAL INFO

Title: /Intermediates/Pt/100 C3H4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/73968
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: C3H4Pt48
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: 496.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.223311999
b = 8.417483999
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.000
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.223311999
b = 8.417483999
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt 10.000
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -319.21511778 eV
E0: -319.19243971 eV
dE: 0.00004099346 eV
E-fermi: 1.1195 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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