UT theoretical chemistry code forum

Thank for your valuable suggestions and your time. I will keep that in mind.

Dear Professor, I have tried to use your solid state NEB to find minimum energy path for the phase transition from MoS2 2H phase to 1T phase recently, in the first 90 steps, the force vibrates a lot, one image even exceeded 9eV/A, the energies on the image are zigzag along the reaction coordinate ...

Thank you for your valuable advice.

Dear Professor, Could you please answer me the question that should the tag ICHAIN must be set before using your vtsttools? Since when I didn't use tag IOPT, I can still grep the ICHAIN tag in the OUTCAR file. I have read your web page saying that you have a different neb scheme from the primary ...

Thank you Professor.

Dear Professor Graeme, I have been finding solutions to make NEB job convergent for a long time, but still find nothing helpful. I using the optimizer both from your group's and VASP's, but still cannot get good result. I also reading some posts on this forum and using QM at first and then turn to ...

Hello everyone:
Is anyone knows how to run NEB not in parallel style, just by running image by image, which will reduce the demand for cores in PBS system.
Thank you

Hello everyone: I met a problem that everytime I run a NEB job with 8 images on 4 nodes(there are 16 cores each nodes), the vasp would terminated and shows the error that: "APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)", If I increase the nodes to 8 nodes, it will work ...