/Graphitic_Carbon_Nitride DOS_term_g-CN_NH2_OH

Title:	/Graphitic_Carbon_Nitride DOS_term_g-CN_NH2_OH
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/36543
Program:	vasp 5.4.4
Author:	Nikačević, Pavle
Formula:	C72H3N97O
Calculation type:	Single point
Functional:	N/A
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	T
IDIPOL:	1
NELECT:	782.0000
ENCUT:	450.00
EDIFF:	0.1E-05
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 57.096181568508655
b = 14.27410705988395
c = 19.818873178822106
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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1	2	1
0	0	0

JOB |

Gibbs energy:	-1438.31815342	eV
E0:	-1438.29636299	eV
E-fermi:	-4.3137	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

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Report data

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