GENERAL INFO

Title: /Surfaces_H/Ag211/4H_blue_dashed 4H_blue_dashed_ag211_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504439
Program: vasp 6.4.1
Author: Fenoll Silvestre, Didac Armand: Garcia Melchor, Max: Brennan-Pollak, Conor
Formula: H4Ag45
Calculation type: Single point
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 499.0000
EDIFF:
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.108954
b = 8.706655
c = 31.729175
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ag 11.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -44.36389511 eV
E0: -44.35922550 eV
dE: 0.0001374489 eV
E-fermi: -1.3927 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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