GENERAL INFO

Title: /coverages/CO_ML 12_32_ML
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96648
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C12Cu160O12
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 1880.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.541899058
b = 14.541899058
c = 32.122467619
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
O 6.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.5418990584
b = 14.5418990584
c = 32.1224676193083
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
O 6.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -759.12604181 eV
E0: -759.07279177 eV
dE: 0.0006882252 eV
E-fermi: -1.0176 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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