GENERAL INFO

Title: commensurate_H2Oup
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33700
Program: vasp 5.4.4
Author: Chuong Nguyën, Huu
Formula: H2Au48Co16O17
Calculation type: Geometry optimization
Functional: PBEsol+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 776.0000
ENCUT: 400.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.0500
LDAUL: -1 2 -1 -1 -1
LDAUU: 0.0 3.0 0 0 0
LDAUJ: 0.0 1.0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.587
b = 11.587000000302858
c = 25.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Au 11.000
Co 9.000
O 6.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.587
b = 11.587000000302858
c = 25.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Au 11.000
Co 9.000
O 6.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst-Pack

3 3 1
0 0 0

JOB |

Gibbs energy: -367.32116305 eV
E0: -367.29340859 eV
dE: -0.002850567 eV
E-fermi: -1.2985 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Magnetization

Images :

Structure

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