Pt260NP-(_N(CH3)3CH2OH_H2PO4)57

Title:	Pt260NP-(_N(CH3)3CH2OH_H2PO4)57
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/2002
Program:	vasp 5.3.5
Author:	Almora, Neyvis
Formula:	C285H912N57O285P57Pt260
Calculation type:	Single point
Functional:	rPBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.10
ISMEAR:	1
LDIPOL:	F
IDIPOL:	4
NELECT:	6932.0000
ENCUT:	450.00
EDIFF:	0.1E-02
POTIM:	0.1000
LVDW:	T
VDW VERSION:	D 2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 40.0
b = 40.0
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

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-9779.43362236	eV
E0:	-9779.36029660	eV
E-fermi:	0.1214	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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