GENERAL INFO

Title: /SD_Ni/001/NEB/CO+H_surf_CHO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108009
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH17Br32Ni37O17
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: 717.0000
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 = 14.620932816858634
b = 14.620932816858634
c = 23.966302563983973
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
Br 7.00
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 -372.88358239 0
01 -372.73952711 0.14405528
02 -372.55111151 0.33247088
03 -372.50032987 0.38325252
04 -372.71420503 0.16937736
05 -373.17101038 -0.28742799
06 -373.3292558 -0.44567341
07 -373.45503291 -0.57145052

Magnetization

Images :

Structure

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