GENERAL INFO

Title: _OH_j1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13944
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C18HOPt
Calculation type: Single point
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.02
ISMEAR: -5
LDIPOL: T
IDIPOL: 3
NELECT: 89.0000
ENCUT: 500.00
EDIFF: 0.1E-05
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

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: -177.50843315 eV
E0: -177.50843315 eV
E-fermi: -2.8344 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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