GENERAL INFO

Title: /cu/h2no/most_stable most_stable
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313725
Program: vasp 5.4.4
Author: Ciotti, Anna
Formula: H14Cu64NO
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 729.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.320871987
b = 10.320871987294014
c = 21.320217517
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
H 1.000
N 5.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.320871987
b = 10.320871987294014
c = 21.320217517
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
H 1.000
N 5.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -86.07040151 eV
E0: -86.02686642 eV
dE: -3.483001E-7 eV
E-fermi: 0.0186 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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