GENERAL INFO

Title: /Intermediates/Rh/100 C3H6O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/73286
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: C3H6ORh48
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: 456.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.814972001
b = 8.111229
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Rh 9.000
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 = 10.814972001
b = 8.111229
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Rh 9.000
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

JOB |

Gibbs energy: -381.94382248 eV
E0: -381.91252396 eV
dE: 0.0000158881 eV
E-fermi: 1.4375 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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