/Pt4-C3N4 Pt4-C3N4-C3H8-TS2

Title:	/Pt4-C3N4 Pt4-C3N4-C3H8-TS2
Browse item:	https://iochem-bd.urv.es:443/browse/handle/100/1999
Program:	vasp 5.3.5
Author:	Pan, Jie
Formula:	C27H8N32Pt4
Calculation type:	Improved Dimer Method
Functional:	PBE
Shell type:	Open shell (ISPIN 2)

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	316.0000
ENCUT:	400.00
EDIFF:	0.1E-04
EDIFFG:	-.5E-01
POTIM:	0.0500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 14.246923447
b = 14.25031566594315
c = 21.940958023
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


C	4.000
H	1.000
N	5.000
Pt	10.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-548.88685833	eV
E0:	-548.88685642	eV
dE:	-0.000005671792	eV
E-fermi:	-2.8106	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

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Report data

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