/termination/Sn_term/MO_O MO_O

Title:	/termination/Sn_term/MO_O MO_O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99758
Program:	vasp 6.4.2
Author:	Benzidi, Hind
Formula:	C48H66F6I14N6O2Sn4
Calculation type:	Single point
Functional:	N/A+U
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	F
IDIPOL:	4
NELECT:	496.0000
EDIFF:
POTIM:	0.5000
LDAUL:	2 -1 -1 -1 -1 -1 -1
LDAUU:	3.0 0.0 0.0 0.0 0.0 0.0 0.0
LDAUJ:	0.0 0.0 0.0 0.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 8.458122253
b = 8.319664001
c = 64.49797058072606
α = 90.0
β = 100.47
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:	-818.89189406	eV
E0:	-818.89189406	eV
dE:	0.002021693	eV
E-fermi:	-2.1068	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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