GENERAL INFO

Title: /ini_data_source/CuxO/bulk POSCAR_9_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/282155
Program: vasp 5.4.4
Author: Lian, Zan
Formula: Cu32O7
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: F
IDIPOL: 0
NELECT: 394.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.59015027
b = 8.59015027
c = 8.59015027
α = 90.0
β = 90.0
γ = 90.0
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 = 8.032535733407533
b = 7.511853782
c = 7.9295938544858195
α = 90.0
β = 91.55
γ = 90.0
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 4
0.0 0.0 0.0

JOB |

Gibbs energy: -161.91586413 eV
E0: -161.91468314 eV
dE: 0.00136578 eV
E-fermi: 3.0975 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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