MoS2_3x3_double_S_vacancies

Title:	MoS2_3x3_double_S_vacancies
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193047
Program:	vasp 5.4.4
Author:	Ben-Melech Stan, Gabriela
Formula:	Mo9S17
Calculation type:	Single point
Functional:	N/A
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.00
ISMEAR:	-5
LDIPOL:	F
IDIPOL:	0
NELECT:	210.0000
ENCUT:	400.00
EDIFF:	0.1E-04
POTIM:	0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 9.57267189
b = 9.572671890327186
c = 13.278494835
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


Mo	12.000
S	6.000

Coordinate type :Both Cartesian Fractional

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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

6	6	1
0.0	0.0	0.0

JOB |

Gibbs energy:	-188.55283663	eV
E0:	-188.55283663	eV
E-fermi:	-0.5712	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

DOS

Magnetization

Images :

Structure

Symmetry:

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