GENERAL INFO

Title: /ini_data_source/CuxO/surface/22/111 POSCAR_3_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/281689
Program: vasp 5.4.4
Author: Lian, Zan
Formula: Cu40O17
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: 542.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.148307014
b = 6.074153507141149
c = 28.158932534
α = 90.0
β = 90.0
γ = 60.0
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 = 12.148307014
b = 6.074153507141149
c = 28.158932534
α = 90.0
β = 90.0
γ = 60.0
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

3 6 1
0.0 0.0 0.0

JOB |

Gibbs energy: -247.97012757 eV
E0: -247.97012757 eV
dE: 0.00001008108 eV
E-fermi: -1.7883 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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