GENERAL INFO

Title: Ag-0101
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/4213
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: HAg48
Calculation type: Geometry optimization
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: 529.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ag 5.481 1.819
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.157340383
b = 10.157340382261943
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ag 11.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.157340383
b = 10.157340382261943
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ag 11.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -128.62496541 eV
E0: -128.61518009 eV
dE: 0.0008502343 eV
E-fermi: 1.4579 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License