Adsorption_of_nitrobenzene

Title:	Adsorption_of_nitrobenzene
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1998
Program:	vasp 5.3.3
Author:	Almora, Neyvis
Formula:
Calculation type:	Geometry optimization
Functional:	rPBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.10
ISMEAR:	2
LDIPOL:	F
IDIPOL:	3
NELECT:	4258.0000
ENCUT:	450.00
EDIFF:	0.1E-02
EDIFFG:	0.2E-01
POTIM:	0.1000
LVDW:	T
VDW VERSION:	D 2

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:


a = 40.0
b = 30.0
c = 40.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Pt	10.000
P	5.000
O	6.000
H	1.000
C	4.000
N	5.000
H	1.000
O	6.000
C	4.000
N	5.000

Coordinate type :Both Cartesian Fractional

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

Final geometry

JOB |

Structure

Symmetry:

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