GENERAL INFO

Title: ADS_of_2-propanol_on_Au55(Ph2PO4)27
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1792
Program: vasp 5.3.5
Author: Almora, Neyvis
Formula: C327H278Au55O28P27
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: 2
LDIPOL: F
IDIPOL: 0
NELECT: 2494.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 30.0
b = 29.99999999953827
c = 30.000000000182272
α = 60.0
β = 60.0
γ = 60.0
Nuclei charge
Au 11.000
P 5.000
O 6.000
C 4.000
H 1.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 30.0
b = 29.99999999953827
c = 30.000000000182272
α = 60.0
β = 60.0
γ = 60.0
Nuclei charge
Au 11.000
P 5.000
O 6.000
C 4.000
H 1.000
C 4.000
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

1 1 1
0. 0. 0.

JOB |

Gibbs energy: -4487.36871894 eV
E0: -4487.37094760 eV
dE: 0.003823634 eV
E-fermi: -1.9192 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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