/Carbon_Nitride g-CN_terminated_noNH2

Title:	/Carbon_Nitride g-CN_terminated_noNH2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/40319
Program:	vasp 6.1.0
Author:	Nikačević, Pavle
Formula:	C72H4N96O2
Calculation type:	Geometry optimization
Functional:	N/A
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	784.0000
ENCUT:	450.00
EDIFF:	0.1E-05
EDIFFG:	-.1E-01
POTIM:	0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:


a = 57.096181565544505
b = 14.274107059285855
c = 19.818873181822052
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


C	4.000
N	5.000
H	1.000
O	6.000

Coordinate type :Both Cartesian Fractional

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

Final geometry

Cell parameters:


a = 57.096181565544505
b = 14.274107059285855
c = 19.818873181822052
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


C	4.000
N	5.000
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:	-1445.73821232	eV
E0:	-1445.73821232	eV
dE:	0.000003306748	eV
E-fermi:	-3.8194	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

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Report data

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