GENERAL INFO

Title: /Surface/Non-Strecker/(021)/Optimizations TS1_NS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477198
Program: vasp 6.4.3
Author: Mates Torres, Eric
Formula: C2H2Mg64O130Si32
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
NELECT: 1430.0000
EDIFF:
POTIM: 0.0000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.57798
b = 15.8062
c = 39.0153
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mg 8.000
O 6.000
Si 4.000
O 6.000
C 4.000
H 1.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1575.61988571 eV
E0: -1575.61988546 eV
dE: 0.00002426265 eV
E-fermi: -0.5294 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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