Title: _H1_h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14064
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C18H
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: 73.0000
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
Lattice vectors
7.430000000 0.000000000 0.000000000
3.715000000 6.434568660 0.000000000
0.000000000 0.000000000 18.063209076
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

15 15 1
0 0 0

JOB |

Gibbs energy: -164.46215850 eV
E0: -164.46215850 eV
E-fermi: -1.4635 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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