GENERAL INFO

Title: /Surface/Strecker/Optimizations H2CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477165
Program: vasp 6.4.2
Author: Mates Torres, Eric
Formula: CH2Mg48O97Si24
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: 1068.0000
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
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1174.28662380 eV
E0: -1174.28662380 eV
dE: 0.00003353379 eV
E-fermi: -2.8394 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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