UT theoretical chemistry code forum

Dear Prof. Henkelman, Thank you for your kind suggestions. I have tried to implement them. Initially, as suggested, I restarted this NEB with IOPT = 3 and TIMESTEP = 0.01. It took 56 ionic steps for the forces to come down to 1 eV/Angs. At this stage, I restarted from these geometries with IOPT = 3 ...

Dear VTST developers and users, I am running a NEB calculation on a relatively simple system (CH2 plus H on a Cu overlayer coated Nickel (100) slab). My convergence criteria is EDIFFG = -0.01 (0.01 ev/A). I am using IOPT = 2 optimiser. I see that the forces are initially going down until 0.1 eV/A, b...

Thank you for pointing my (so silly!) mistake. The calculation is now running.

mmg016

Dear Prof. Henkelman,

Thank you for your time and efforts.

I have attached the .tar.gz of the calculation with positive result. There is also the incar in this archive which is giving me the error.

Best regards,
mmg016

Dear Prof. Henkelman, Thank you for your reply. I have grepped for 'VTST' in the OUTCAR of a calculation in which LCLIMB was set to be true. The response I got was, "VTST: version 3.1, (03/28/14)". This indicates that VTST code is already built into my vasp binary. However, 'IOPT" rea...

Dear all, i am getting this error in my NEB calculation - Error reading item 'IOPT' from file INCAR. The following is my INCAR file: System = CO plus OH on Ni(100) ISTART = 0 NWRITE = 3 EDIFF = 1e-4 # electronic convergence PREC = High ENCUT = 400 IBRION = 3 POTIM = 0.0 NSW = 200 EDIFFG = -0.1 # max...

Dear all, I am relatively new to NEB calculations and I am trying to find the transition sate of a simple reaction such as CH2 --> CH + H on a Ni(100) slab. After very well optimizing the initial and final states, I have made 10 images between initial and final states. As a first step of NEB, I am u...

Thank you.

Dear all, I am not sure if the VTSTTOOLS has been compiled with the VASP version I use on the supercomputing cluster. I have emailed my system admin to confirm but haven't heard back. I am still waiting for his response. In the meanwhile, I submitted a test NEB calculation with the tag 'LCLIMB = TRU...