at_and_mol-Rh_SA-OUTCAR

Title:	at_and_mol-Rh_SA-OUTCAR
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/31036
Program:	vasp 5.4.4
Author:	Fako, Edvin
Formula:	Rh
Calculation type:	Single point
Functional:	N/A
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	9.0000
ENCUT:	600.00
EDIFF:	0.1E-04
POTIM:	0.2000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 15.0
b = 16.0
c = 17.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Rh	9.000

Coordinate type :Both Cartesian Fractional

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

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst-Pack

1	1	1
0	0	0

JOB |

Gibbs energy:	-1.23091118	eV
E0:	-1.21416425	eV
E-fermi:	-4.0721	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

Symmetry:

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Report data

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