NiO-100-ch3-c6h4-coo_h

Title:	NiO-100-ch3-c6h4-coo_h
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/116505
Program:	vasp 5.3.5
Author:	Solé Daura, Albert
Formula:	C8H8Ni80O82
Calculation type:	Geometry optimization
Functional:	PBE+U
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:	1332.0000
ENCUT:	650.00
EDIFF:	0.1E-04
EDIFFG:	-.2E-01
POTIM:	0.0500
LDAUL:	2 -1 -1 -1
LDAUU:	6.45 0.00 0.00 0.00
LDAUJ:	0.00 0.00 0.00 0.00

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:


a = 11.790016
b = 11.790016
c = 33.3368
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Ni	10.00
O	6.00
C	4.00
H	1.00

Coordinate type :Both Cartesian Fractional

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

Final geometry

Cell parameters:


a = 11.790016
b = 11.790016
c = 33.3368
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Ni	10.00
O	6.00
C	4.00
H	1.00

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:	-902.00817106	eV
E0:	-902.00817106	eV
dE:	0.0001019952	eV
E-fermi:	-0.5987	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

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