GENERAL INFO

Title: /Surface/Strecker/Single_points TS2_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477178
Program: vasp 6.4.3
Author: Mates Torres, Eric
Formula: CH5Mg48NO97Si24
Calculation type: Single point
Functional: HSE06 AEXX=25%
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
NELECT: 1076.0000
EDIFF:
POTIM: 0.0300

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 12.03036
b = 14.0301
c = 31.4948
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mg 8.000
O 6.000
Si 4.000
C 4.000
H 1.000
O 6.000
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1637.84458332 eV
E0: -1637.84458332 eV
E-fermi: -3.8128 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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