Title: /Ni3P2/freq ts_4b_h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2065
Program: vasp 5.3.5
Author: Li, Qiang
Formula: H8BNNi60OP32
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: 782.0000
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
Lattice vectors
11.742199898 0.000000000 0.000000000
-5.871099949 10.169043408 0.000000000
0.000000000 0.000000000 21.753999710
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Gibbs energy: -577.85987069 eV
E0: -577.83794743 eV
dE: -0.00005000657 eV
E-fermi: 1.4499 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License