Title: Ag2O-pa+2H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/763
Program: vasp 5.3.5
Author: García, Rodrigo
Formula: C3H6O34Ag64
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 926.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 13.916999817
b = 13.916999816762658
c = 21.942699432
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
13.916999817 0.000000000 0.000000000
-6.958499908 12.052475386 0.000000000
0.000000000 0.000000000 21.942699432
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Gibbs energy: -404.20506120 eV
E0: -404.20316194 eV
dE: 0.0005032192 eV
E-fermi: -1.842 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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