GENERAL INFO

Title: /ini_data_source/CuxO/surface/22/211 POSCAR_5_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/281525
Program: vasp 5.4.4
Author: Lian, Zan
Formula: Cu60O27
Calculation type: Geometry optimization
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: 822.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.60407997
b = 12.148307014121546
c = 31.90438519
α = 90.0
β = 90.0
γ = 50.77
Nuclei charge
Cu 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.60407997
b = 12.148307014121546
c = 31.90438519
α = 90.0
β = 90.0
γ = 50.77
Nuclei charge
Cu 11.000
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

4 4 1
0.0 0.0 0.0

JOB |

Gibbs energy: -379.02676595 eV
E0: -379.01863297 eV
dE: 0.04982541 eV
E-fermi: -2.5585 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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