/Ag/111/no_cation/CO2 opt

Title:	/Ag/111/no_cation/CO2 opt
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/68540
Program:	vasp 5.4.4
Author:	Seemakurthi, Ranga Rohit
Formula:	CAg36O2
Calculation type:	Single point
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	412.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 8.795399666
b = 8.795399665832713
c = 19.181400299
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


Ag	11.00
O	6.00
C	4.00

Coordinate type :Both Cartesian Fractional

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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

4	4	1
0	0	0

JOB |

Gibbs energy:	-116.27708220	eV
E0:	-116.27614035	eV
dE:	1.06731E-7	eV
E-fermi:	1.6794	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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