Title: /CoTPP_MWCNT choh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29807
Program: vasp 5.4.4
Author: Prslja, Paulina
Formula: C207H30CoN4O
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 901.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.5E-01
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 22.103999986792044
b = 22.103999986792044
c = 18.0
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
11.052000000 -19.142625510 0.000000000
11.052000000 19.142625510 0.000000000
0.000000000 0.000000000 18.000000000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -2062.12088956 eV
E0: -2062.10167944 eV
dE: 0.001679989 eV
E-fermi: -1.7536 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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