GENERAL INFO

Title: /Ti(0001)/Oximes/Formaldoxime config_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101753
Program: vasp 5.4.4
Author: Van Hout, Thomas
Formula: CH3NOTi48
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 594.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.060212726
b = 10.060212725834159
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ti 12.00
H 1.00
C 4.00
N 5.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.0602127258
b = 10.060212725784158
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ti 12.00
H 1.00
C 4.00
N 5.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -395.83590600 eV
E0: -395.82045656 eV
dE: 0.001338643 eV
E-fermi: 2.046 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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