GENERAL INFO

Title: /Strained_Cu sCu111_-5_0_HCO3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53762
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: CHCu80O3
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: 903.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.768541664
b = 9.768541664042685
c = 19.375980869
α = 90.0
β = 90.0
γ = 60.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 9.768541664
b = 9.768541664042685
c = 19.375980869
α = 90.0
β = 90.0
γ = 60.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.768541664
b = 9.768541664042685
c = 19.375980869
α = 90.0
β = 90.0
γ = 60.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -316.15126304 eV
E0: -316.14365972 eV
dE: 0.0006223163 eV
E-fermi: 2.7626 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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