/UiO66-H_(K_and_L) K-1

Title:	/UiO66-H_(K_and_L) K-1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/215383
Program:	vasp 5.4.4
Author:	Rellán-Piñeiro, Marcos
Formula:	C90H64O62Zr12
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	940.0000
ENCUT:	450.00
EDIFF:	0.1E-05
POTIM:	0.0150
LVDW:	T
VDW VERSION:	D 12

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 14.754270197621407
b = 20.86526852743103
c = 14.754390821889977
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Zr	12.000
O	6.000
C	4.000
H	1.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-1673.53102073	eV
E0:	-1673.53102073	eV
dE:	-0.0001239074	eV
E-fermi:	-2.6232	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

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Structure

Symmetry:

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