GENERAL INFO

Title: /SD_Fe/001/NEB/CO+H2O_e_COH neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108003
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH24Br32Fe37KO20
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: 899.0000
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 = 12.828968145
b = 14.80899672
c = 24.286051794
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 14.00
Br 7.00
H 1.00
O 6.00
C 4.00
K 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -536.42454988 0
01 -536.4281398 -0.00358992
02 -535.90637982 0.51817006
03 -535.76594551 0.65860437
04 -536.02996127 0.39458861
05 -536.19019729 0.23435259
06 -536.23138064 0.19316924
07 -536.49281624 -0.06826636

Magnetization

Images :

Structure

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