GENERAL INFO

Title: pt_o_1_hcp_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/483818
Program: vasp 6.2.0
Author: Brennan-Pollak, Conor
Formula: OPt16
Calculation type: Frequencies
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 166.0000
ENCUT: 500.00
EDIFF: 0.1E-05
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 5.667241101813827
b = 5.667240973429664
c = 23.194183
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
Pt 10.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -71.78365057 eV
E0: -71.77284590 eV
dE: -0.001120475 eV
E-fermi: -0.8439 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies


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Structure

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