UT theoretical chemistry code forum

Hello, I've had an issue with the LBFGS optimizer for a while now, and I may have even mentioned it in a previous thread, but now I've found a good test case that shows that the problem is related to the inverse curvature calculation. Basically, during a geometry minimization the energy will occasio...

I apologize for bumping this thread, but I just wanted to clarify: My last post has a patch which fixes a subtle bug in the VTST patches for VASP, relating to parsing the INCAR. I would appreciate it if someone could take a look and verify that my fix is valid. I've been using my modified version fo...

I seem to have solved the issue. I have attached a patch that modifies the VTSTtools routines so that each subroutine that reads from the INCAR manages opening and closing of the file itself, which is consistent with how the rest of VASP's subroutines parse the INCAR. There seems to be an additional...

It would appear that the error only occurs when both VASPsol and VTST are patched into VASP. I'm unclear as to why this is the case, since VASPsol's modifications seem to be largely orthogonal to VTST's. As far as I can tell, the way that VASPsol parses the INCAR is entirely consistent with the way ...

I have attached the POSCAR, INCAR, and KPOINTS files used to run this calculation. I am using the latest 10-electron Pd PAW from 04Jan2005. Additionally, as I forgot to mention this before, I am using VASP 5.3.5 (Edit: I guess I didn't forget to mention it...).

I was recompiling VASP 5.3.5 today using the latest vtstcode 158 (as well as the latest VASPsol and some custom patches of my own), and I encountered an issue wherein VASP would not correctly parse the IOPT value in the INCAR. Specifically, the IOPT parameter was defaulting to 0 regardless of the va...

Professor Henkelman, Thank you for responding to my post. Here is an example of one of my pathological NEB calculations. Note that the tarball is 94MB, and will expand to about 900MB when uncompressed. There are no WAVECAR, CHGCAR, or CHG files, but the OUTCAR files are about 100MB for each image. A...

Hello, I have some NEB calculations involving floppy molecules on a surface producing strange and circuitous trajectories. I was glancing through JCP 128 134106 "Optimization methods for finding minimum energy paths" where you discuss the different techniques that are available in VTSTTool...

I have apparently tarred up the wrong run. Here's the correct example (same URL, but I've updated the file): https://www.dropbox.com/s/092oprda3a9ajrv/neb-example.tar.gz The new tarball should be 2.6 MB. In this case, images 01, 03, and 06 show movement of the inner two layers of the slab, which sho...

Hello, I have noticed that occasionally and somewhat unpredictably,GL-BFGS (iopt=1) will move fixed atoms when doing NEB calculations. Below is a link to an example calculation that shows fixed atoms moving in images 01, 03, and 06. https://www.dropbox.com/s/092oprda3a9ajrv/neb-example.tar.gz It may...