GENERAL INFO

Title: /adsorption/MnO m
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307701
Program: vasp 5.4.4
Author: Lian, Zan
Formula: HMn32O32
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 609.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: 2 -1 -1
LDAUU: 3.5 0 0
LDAUJ: 0 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.983199991
b = 8.983199991
c = 19.737399993
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mn 13.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.983199991
b = 8.983199991
c = 19.737399993
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mn 13.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0.0 0.0 0.0

JOB |

Gibbs energy: -500.64972902 eV
E0: -500.64923981 eV
dE: 0.0009496034 eV
E-fermi: 0.9729 eV

Eigenvalues