/Ag/111/Ba_3_H2O/CO2 sol_vs37_of

Title:	/Ag/111/Ba_3_H2O/CO2 sol_vs37_of
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95719
Program:	vasp 5.3.5
Author:	Seemakurthi, Ranga Rohit
Formula:	CH6Ag72BaO5
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:	F
IDIPOL:	0
NELECT:	842.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 10.532804362
b = 12.733539560584594
c = 23.421493928
α = 90.0
β = 90.0
γ = 82.69

Nuclei charge


Ag	11.00
Ba	10.00
O	6.00
H	1.00
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

3	3	1
0	0	0

JOB |

Gibbs energy:	-259.97969659	eV
E0:	-259.97306873	eV
E-fermi:	1.1253	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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