GENERAL INFO

Title: /Vibrational_frequencies/HAP CO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53712
Program: vasp 6.1.0
Author: Nikačević, Pavle
Formula: CH10Ca20O56P12
Calculation type: Frequencies
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: T
IDIPOL: 3
NELECT: 610.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.371299744
b = 9.371299744188269
c = 28.259300232
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ca 10.000
P 5.000
H 1.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -675.61753862 eV
E0: -675.61753862 eV
dE: -0.007554154 eV
E-fermi: -1.1193 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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