GENERAL INFO

Title: /Geometries_and_energies/HAP/bulk bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53912
Program: vasp 5.4.4
Author: Nikačević, Pavle
Formula: H2Ca10O26P6
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: F
IDIPOL: 0
NELECT: 288.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.408692413
b = 9.408692917597861
c = 6.853291462
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
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 = 9.371338273
b = 9.371338771420605
c = 6.846270817
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
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: -311.45241643 eV
E0: -311.45241643 eV
dE: 0.0000385183 eV
E-fermi: 2.4694 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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