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 LV...

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 fi...

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...