GENERAL INFO

Title: /coverages/CO_ML/smaller_unit_cell/5_9_ML 11_b_4_21_15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96677
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C5Cu36O5
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: 446.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.646452753
b = 7.646452753
c = 25.406858593
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.646452752699907
b = 7.646452752699907
c = 25.406858593456647
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
C 4.00
O 6.00
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

JOB |

Gibbs energy: -204.79964745 eV
E0: -204.79651483 eV
dE: -0.0009085713 eV
E-fermi: -0.7148 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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