GENERAL INFO

Title: pt_h_6_redo_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/483835
Program: vasp 6.2.0
Author: Brennan-Pollak, Conor
Formula: H6Pt16
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: T
IDIPOL: 3
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
H 1.000
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -88.49771201 eV
E0: -88.49456485 eV
dE: -0.0005203742 eV
E-fermi: -0.3459 eV

Eigenvalues

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Kpoint

Spin beta

Kpoint

Magnetization

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Vibrational frequencies


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Structure

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