UT theoretical chemistry code forum

Thank you very much. I will try it.

Do you mean that I first do calculations with fewer image (e.g. 4), and when it converges, then insert more images between adjacent converged images? I have read some papers where the authors predicted the phase transformation path under various pressure using solid state CI-NEB method combined with...

Thank you for your suggestion. I read some posters in the forum. They said when the neb can not converge the image should be increased. The ENCUT I set is larger than the 1.3*ENMAX. I will try to turn off the CI-NEB according to your suggestion.

I'm running a solid state CI-NEB. But after more than two hundred steps, it does not converge. The energies and forces of some images jump dramatically. What's the problem? My INCAR is: NWRITE = 2 ISTART = 0 job : 0-new 1-cont from WAVECAR 2-samecut ICHARG = 2 0-from ini-wf 1-read CHGCAR 2-superposi...

I tried to compile the VTST version 2.04 with vasp5.2.2. I want to use the solid-state neb method in this version. So, I changed the main.F file according to the instruction. When I compiled it, errors occur. The error message is: mpiifort -FR -lowercase -assume byterecl -FR -O0 -c main.f90 fortcom:...