GENERAL INFO

Title: /C-O-H-Cu-cluster/38-Wullf/COCO c1+c2-fs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338545
Program: vasp 5.4.1
Author: Xuning, Wang
Formula: C2Cu38O2
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 438.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 23.0
b = 23.0
c = 23.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 23.0
b = 23.0
c = 23.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -127.53181684 eV
E0: -127.52280059 eV
dE: 0.00002819239 eV
E-fermi: -3.6169 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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