/termination/04/zpe2_calculation zpe2_calculation

Title:	/termination/04/zpe2_calculation zpe2_calculation
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99730
Program:	vasp 6.4.2
Author:	Benzidi, Hind
Formula:	C192H264F24I56N24O2Sn16
Calculation type:	Single point
Functional:	N/A
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	1948.0000
EDIFF:
POTIM:	0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 16.916244507
b = 16.639328003
c = 42.86227417
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Sn	14.000
I	7.000
N	5.000
C	4.000
F	7.000
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:	-3212.65718052	eV
E0:	-3212.65718050	eV
dE:	0.005331022	eV
E-fermi:	-0.4527	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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