GENERAL INFO

Title: (1,2,3)_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311830
Program: vasp 6.3.0
Author: Mates Torres, Eric
Formula: Mg40O80Si20
Calculation type: Single point
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
EDIFF:
POTIM: 0.0300

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.3109688
b = 17.654241054627665
c = 28.5973503
α = 90.0
β = 90.0
γ = 46.43
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: -940.31109240 eV
E0: -940.26806206 eV
dE: 0.05429045 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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