GENERAL INFO

Title: /Energy-profiles/a-TiO₂-prist a-HMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60088
Program: vasp 5.4.1
Author: Morales-Vidal, Jordi
Formula: C6H6O99Ti48
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1200.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: 2 -1 -1 -1 -1
LDAUU: 5.2 0.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.36950016
b = 11.557200193
c = 28.114299774
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ti 12.00
O 6.00
H 1.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.36950016
b = 11.557200193
c = 28.114299774
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ti 12.00
O 6.00
H 1.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1259.81602924 eV
E0: -1259.81602924 eV
dE: 0.0001102946 eV
E-fermi: -0.6997 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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