/Ag/MD/Li_72_H2O_SS_IP run

Title:	/Ag/MD/Li_72_H2O_SS_IP run
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/95656
Program:	vasp 5.4.4
Author:	Seemakurthi, Ranga Rohit
Formula:	CH144Ag108Li2O74
Calculation type:	Ab-Initio Molecular Dynamics
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	300.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.20
ISMEAR:	1
LDIPOL:	T
IDIPOL:	3
NELECT:	1786.0000
ENCUT:	400.00
EDIFF:	0.1E-03
EDIFFG:	-.3E-01
POTIM:	1.0000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 15.174588957
b = 15.174588956101513
c = 30.0
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


Ag	11.00
O	6.00
H	1.00
Li	3.00
C	4.00

Coordinate type :Both Cartesian Fractional

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

JOB |

Energies

Step	Free	ΔE	Max. force	No entropy	e0	Fermi

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Molecular dynamics

Report data

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