GENERAL INFO

Title: /intermediates-electric-field Cu(100)-6x6-dmphen-E-n03
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65298
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C28H24Cu144N4
Calculation type: Single point
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1740.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.415738427
b = 15.415738427
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
C 4.00
H 1.00
N 5.00
C 4.00
H 1.00
N 5.00
C 4.00
H
C
H
C
H
C
H
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

2 2 1
0 0 0

JOB |

Gibbs energy: -881.03869064 eV
E0: -881.03076686 eV
dE: 3.14205E-7 eV
E-fermi: 0.6029 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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