GENERAL INFO

Title: /FG_dataset/carbamate_esters/os/0001 os-13_1-a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/112973
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: CH3NO2Os48
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: 408.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.491625763
b = 9.491625763273507
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Os 8.00
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 = 9.49162576316788
b = 9.491625763167876
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Os 8.00
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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -561.85044114 eV
E0: -561.83860434 eV
dE: 0.00002444735 eV
E-fermi: 1.6648 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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