GENERAL INFO

Title: /Geometries_and_energies/CoHAP/bulk bulk_m2_cell_shrink
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53897
Program: vasp 5.4.4
Author: Nikačević, Pavle
Formula: H2Ca9CoO26P6
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: 287.0000
ENCUT: 400.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.371338273
b = 9.371338771420605
c = 6.846270817
α = 90.0
β = 90.0
γ = 120.0
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 = 9.364825109511914
b = 9.276973055100168
c = 6.834702376038328
α = 90.31
β = 90.1
γ = 119.95
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: -310.19974157 eV
E0: -310.19974157 eV
dE: 0.00003439586 eV
E-fermi: 4.2522 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License