GENERAL INFO

Title: /SD_Co/001/NEB/CO+H_surf_CHO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108013
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH17Br32Co38O17
Calculation type: Nudged Elastic Band
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: 689.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL:
LDAUU:
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 14.753118434484097
b = 14.753118434484097
c = 24.07657438131446
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Br 7.00
Co 9.00
H 1.00
O 6.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -447.95608672 0
01 -447.90589363 0.05019309
02 -447.84784669 0.10824003
03 -447.79729648 0.15879024
04 -447.93761782 0.0184689
05 -448.08019902 -0.1241123
06 -448.23304137 -0.27695465
07 -448.34193288 -0.38584616

Magnetization

Images :

Structure

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