GENERAL INFO

Title: COFbpy-A-isomer-1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21589
Program: vasp 5.4.4
Author: Ortuño, Manuel
Formula: C128H76N16
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: F
IDIPOL: 0
NELECT: 668.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.0800
LVDW: T
VDW VERSION: D 11

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 26.82269013958311
b = 26.83695227014343
c = 7.795398716136203
α = 108.03
β = 72.06
γ = 129.11
Nuclei charge
N 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 26.82269013958311
b = 26.83695227014343
c = 7.795398716136203
α = 108.03
β = 72.06
γ = 129.11
Nuclei charge
N 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1569.44013880 eV
E0: -1569.44013880 eV
dE: 0.0003192633 eV
E-fermi: -1.4436 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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