GENERAL INFO

Title: (2,2,1)_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311824
Program: vasp 5.4.1
Author: Mates Torres, Eric
Formula: Mg40O80Si20
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 880.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.0300

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.68918713
b = 21.067843908441493
c = 29.4870498
α = 90.0
β = 90.0
γ = 81.86
Nuclei charge
Mg 8.000
O 6.000
Si 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.68918713
b = 21.067843908441493
c = 29.4870498
α = 90.0
β = 90.0
γ = 81.86
Nuclei charge
Mg 8.000
O 6.000
Si 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -937.13596088 eV
E0: -937.09307510 eV
dE: 0.00003367657 eV
E-fermi: -2.9488 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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