GENERAL INFO

Title: O_-MoO3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314006
Program: vasp 5.4.1
Author: Guan, Xiaoxi
Formula: Mo64O192
Calculation type: Geometry optimization
Functional: N/A+U
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: 1536.0000
ENCUT: 520.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.5000
LDAUL: 2 -1
LDAUU: 3 0
LDAUJ: 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.151433416
b = 14.228012597
c = 15.107175619
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mo 6.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.151433416
b = 14.228012597
c = 15.107175619
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mo 6.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1914.19583387 eV
E0: -1914.19583387 eV
E-fermi: 1.2468 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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