/N_carbons/tr_C4N1 sc

Title:	/N_carbons/tr_C4N1 sc
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/64389
Program:	vasp 5.4.4
Author:	Minotaki, Maria
Formula:	C68N
Calculation type:	Single point
Functional:	PBE
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:	277.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.2000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 14.801931899372246
b = 14.801931899372246
c = 19.0
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


C	4.000
N	5.000

Coordinate type :Both Cartesian Fractional

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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3	3	1
0	0	0

JOB |

Gibbs energy:	-625.27823028	eV
E0:	-625.27421701	eV
E-fermi:	-3.2539	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

Symmetry:

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