/termination/A1_term/M/HSE HSE

Title:	/termination/A1_term/M/HSE HSE
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99723
Program:	vasp 6.4.2
Author:	Benzidi, Hind
Formula:	C56H77F7I15N7Sn4
Calculation type:	Single point
Functional:	HSE06 AEXX=25%
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	F
IDIPOL:	3
NELECT:	546.0000
EDIFF:
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 8.610368728713363
b = 8.459765434460637
c = 44.66772079464081
α = 90.03
β = 104.25
γ = 89.91

Nuclei charge


Sn	14.000
I	7.000
N	5.000
C	4.000
F	7.000
H	1.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-1174.40592325	eV
E0:	-1174.40592325	eV
dE:	-7.639755E-11	eV
E-fermi:	-0.3913	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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