Dear Users,
I am performing DFT-NEB simulation to determine the energy barrier to get Ethylene (CH2O) from
Epoxide (C2H4O). The simulation stops giving the following errors.
ga_iter_lsolve: convergence stagnant ... aborting solve
run_bead_list failed
My input script is pasted below.
title "Epoxide-Ammonia rearrangement - NEB calculations"
start neb-epoxide-to-c2h2
basis
* library 6-311++G**
end
dft
xc b3lyp
maxiter 5000
cgmin
end
- define the start geometry ####
geometry units angstroms print xyz nocenter noautosym
C 41.07133 39.31130 39.53571
C 39.59843 39.09966 39.40598
H 38.95348 39.89523 38.96658
O 40.21069 39.33475 40.66907
H 39.22178 38.07862 39.19536
H 41.76839 38.44702 39.44947
H 41.50319 40.28287 39.20693
end
- define the end geometry ####
geometry endgeom units angstroms print xyz nocenter noautosym
C 44.07133 39.31130 39.53571
C 39.59843 39.09966 39.40598
H 38.95348 39.89523 38.96658
O 40.21069 39.33475 40.66907
H 39.22178 38.07862 39.19536
H 44.76839 38.44702 39.44947
H 44.50319 40.28287 39.20693
end
neb
maxiter 1000
nbeads 20
stepsize 0.10
kbeads 0.1
end
task dft neb ignore
I will appreciate your suggestion to overcome this problem.
Thank you.
Kind regards,
Sanjib
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