Title: N6-edge
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10961
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C304H8N8
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1264.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 30.7159
b = 8.5382
c = 24.399689
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
30.715900000 0.000000000 0.000000000
0.000000000 8.538200000 0.000000000
0.000000000 0.000000000 24.399689000
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

1 3 1
0 0 0

JOB |

Gibbs energy: -2911.13802268 eV
E0: -2911.13458741 eV
dE: 0.00002173673 eV
E-fermi: -0.5845 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License