GENERAL INFO

Title: /Hydroxyapatite Co_HAP_001
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/40326
Program: vasp 6.1.0
Author: Nikačević, Pavle
Formula: H6Ca19CoO54P12
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 589.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.371299744
b = 9.371299744188269
c = 28.259300232
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Co 9.000
Ca 10.000
P 5.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.371299744
b = 9.371299744188269
c = 28.259300232
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Co 9.000
Ca 10.000
P 5.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -634.52617317 eV
E0: -634.50726726 eV
dE: 0.0001404009 eV
E-fermi: -1.9556 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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