GENERAL INFO

Title: /Ni/100/NEB/CO+H2O_e_COH neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107928
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH10KNi72O6
Calculation type: Nudged Elastic Band
Functional: PBE
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: 779.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 10.509765186
b = 10.509765186
c = 20.254882593
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
C 4.000
O 6.000
H 1.000
K 9.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -463.17257279 0
01 -463.17499115 -0.00241836
02 -462.82456339 0.3480094
03 -462.60686741 0.56570538
04 -462.49154041 0.68103238
05 -462.56987803 0.60269476
06 -462.73709774 0.43547505
07 -463.00539808 0.16717471

Magnetization

Images :

Structure

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