GENERAL INFO

Title: cu_oh_4_dipole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/483568
Program: vasp 6.2.0
Author: Brennan-Pollak, Conor
Formula: H4Cu16O4
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: T
IDIPOL: 3
NELECT: 204.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 21.209091825567306
b = 21.209092
c = 21.20909176843556
α = 7.0
β = 7.0
γ = 7.0
Nuclei charge
Cu 11.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 5.182205355415781
b = 5.1822062907028315
c = 21.209092
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
Cu 11.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -61.73324570 eV
E0: -61.71599073 eV
E-fermi: -1.3971 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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