/Vibrational_frequencies/CoHAP H2_fully_dissociated

Title:	/Vibrational_frequencies/CoHAP H2_fully_dissociated
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/53709
Program:	vasp 6.1.0
Author:	Nikačević, Pavle
Formula:	H12Ca19CoO55P12
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:	601.0000
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
Co	9.000
P	5.000
H	1.000
O	6.000

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates			Pseudopotential
		x	y	z	u	v	w	Pseudopotential

JOB |

Gibbs energy:	-666.43693680	eV
E0:	-666.43693680	eV
dE:	-0.00007814459	eV
E-fermi:	0.6156	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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