GENERAL INFO

Title: TS-C2H2-HCCH2-on-Pd(111)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7798
Program: vasp 5.3.3
Author: Shahrokhi, Masoud
Formula: C2H4Pd30
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 2
LDIPOL: T
IDIPOL: 3
NELECT: 312.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-02
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pd 5.024 1.374
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.438849449
b = 5.625899791984767
c = 23.985200882
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.438849449
b = 5.625899791984767
c = 23.985200882
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pd 10.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -174.41574861 eV
E0: -174.41293846 eV
dE: 0.00009793733 eV
E-fermi: 2.0793 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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