GENERAL INFO

Title: /Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-C1_(H_migration)
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2680
Program: vasp 5.3.5
Author: Pan, Jie
Formula: C3H6Al64O96Pt5
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 836.0000
ENCUT: 400.00
EDIFF: 0.1E-04
EDIFFG: -.5E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.173999786
b = 16.826000214
c = 26.06895446771637
α = 90.0
β = 90.59
γ = 90.0
Nuclei charge
Al 3.000
C 4.000
H 1.000
O 6.000
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.173999786
b = 16.826000214
c = 26.06895446771637
α = 90.0
β = 90.59
γ = 90.0
Nuclei charge
Al 3.000
C 4.000
H 1.000
O 6.000
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1259.89893054 eV
E0: -1259.89892661 eV
dE: 0.0003283626 eV
E-fermi: -0.1566 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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