GENERAL INFO

Title: _OH_j0_5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13935
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C18HOPt
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.02
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 89.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.43
b = 7.4299999219551935
c = 18.063209076
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
O 6.000
H 1.000
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.43
b = 7.4299999219551935
c = 18.063209076
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
O 6.000
H 1.000
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

6 6 1
0 0 0

JOB |

Gibbs energy: -180.07237081 eV
E0: -180.07160469 eV
dE: 0.0005804941 eV
E-fermi: -3.0584 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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