GENERAL INFO

Title: /Ni3P2/freq ts_7b6b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2058
Program: vasp 5.3.3
Author: Li, Qiang
Formula: H6BNNi60OP32
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 780.0000
ENCUT: 450.00
EDIFF: 0.1E-06
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.742199898
b = 11.742199898014684
c = 21.75399971
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
P 5.00
B 3.00
N 5.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -571.36214727 eV
E0: -571.33331316 eV
dE: -0.0005413854 eV
E-fermi: 1.5825 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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