GENERAL INFO

Title: /Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule G-TSdiss-H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6133
Program: vasp 5.3.3
Author: Rellán, Marcos
Formula: C6H17Mo12O47P
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 496.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.0500
LDAUL: 2 -1 -1 -1 -1
LDAUU: 4.5 0.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0 0.0
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Mo 24.670 1.639
P 7.840 1.705
O 0.700 1.342
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 19.5
b = 20.0
c = 20.5
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mo 14.000
P 5.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 19.5
b = 20.0
c = 20.5
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mo 14.000
P 5.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -560.60869123 eV
E0: -560.60869123 eV
E-fermi: -5.6116 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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