/Surface/References/Molecules/Single_points CO

Title:	/Surface/References/Molecules/Single_points CO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/477152
Program:	vasp 6.4.3
Author:	Mates Torres, Eric
Formula:	CO
Calculation type:	Single point
Functional:	HSE06 AEXX=25%
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
NELECT:	10.0000
EDIFF:
POTIM:	0.0300

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 15.0
b = 15.0
c = 16.15034
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


O	6.000
C	4.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-20.46585235	eV
E0:	-20.46585235	eV
E-fermi:	-10.0862	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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