ni_constant_potential_h_5_0_998

Title:	ni_constant_potential_h_5_0_998
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/483208
Program:	vasp 6.4.2
Author:	Brennan-Pollak, Conor
Formula:	H5Ni16
Calculation type:	Single point
Functional:	N/A
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.20
ISMEAR:	1
LDIPOL:	F
IDIPOL:	0
NELECT:	164.6700
EDIFF:
POTIM:	0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 5.013049400289608
b = 5.013050090773081
c = 20.516792
α = 86.5
β = 86.5
γ = 60.0

Nuclei charge


Ni	10.000
H	1.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-67.53200108	eV
E0:	-67.52034722	eV
dE:	-0.00005377468	eV
E-fermi:	-8.4621	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

Symmetry:

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