GENERAL INFO

Title: COFbpyMn2-A-Mn(CO)3_(COFbpyMn2-A1)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21565
Program: vasp 5.3.5
Author: Ortuño, Manuel
Formula: C262H152Mn2N32O6
Calculation type: Geometry optimization
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: 1410.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.0800
LVDW: T
VDW VERSION: D 11

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 28.20149054075585
b = 28.226053863184205
c = 14.564888445800854
α = 76.77
β = 104.29
γ = 98.28
Nuclei charge
N 5.000
C 4.000
H 1.000
Mn 7.000
C 4.000
O 6.000
Mn 7.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 28.20149054075585
b = 28.226053863184205
c = 14.564888445800854
α = 76.77
β = 104.29
γ = 98.28
Nuclei charge
N 5.000
C 4.000
H 1.000
Mn 7.000
C 4.000
O 6.000
Mn 7.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -3258.24246421 eV
E0: -3258.24242493 eV
dE: 0.0002582816 eV
E-fermi: -1.5609 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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