UT theoretical chemistry code forum

Dear All,
I am trying to use force based optimizers- using IOPT =1 for LBFGS with these following settings-
ISTART = 0
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2
MAGMOM = 40*2.0 24*0
LASPH = T aspherical Exc in radial PAW
ICHAIN =0
IMAGES =5
IOPT =1
LCLIMB = .True.
Dispersion Interaction ...

Dear Graeme,
Thank you very much. There was overlap of 2 atoms in my structure, though I have corrected this by manually moving atoms and at present calculations are running, Could you please let me know the right way to run nebavoid.pl, I tried to run this code but I was only getting POSCAR_orig ...

correction- I mentioned- it does not converge after even two ionic iteration- but I meant to say it doesnot converge even after 1-2 electronic iterations.

Dear All,
In CI-NEB calculations, my middle image do not converge even two ionic iteration, it stops after 1-3 electronic steps Error EDDDAV: Call to ZHEGV failed. Returncode = 32 2 18. I have tried NEB calculations with 3, 5, 8, 12 images but all having same problem.
I have tried ALGO normal, fast ...

Hi,
I have similar issues. In CI-NEB calculations, Middle image do not converge even one ionic iteration, it stops after 1-3 electronic steps Error EDDDAV: Call to ZHEGV failed. Returncode = 32 2 18. I have tried NEB calculations with 3, 5, 8, 12 images but all having same problem.
I have tried ALGO ...