Search found 8 matches

by ColinDCG
Sat Dec 15, 2018 3:17 am
Forum: VTSTTools
Topic: SSNEB failed
Replies: 2
Views: 8828

Re: SSNEB failed

Thank for your valuable suggestions and your time. I will keep that in mind.
by ColinDCG
Thu Dec 13, 2018 1:06 am
Forum: VTSTTools
Topic: SSNEB failed
Replies: 2
Views: 8828

SSNEB failed

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, r...
by ColinDCG
Thu Dec 06, 2018 3:16 am
Forum: VTSTTools
Topic: Should ICHAIN must set to use VTSTTOOLS?
Replies: 2
Views: 13626

Re: Should ICHAIN must set to use VTSTTOOLS?

Thank you for your valuable advice.
by ColinDCG
Thu Nov 29, 2018 9:08 am
Forum: VTSTTools
Topic: Should ICHAIN must set to use VTSTTOOLS?
Replies: 2
Views: 13626

Should ICHAIN must set to use VTSTTOOLS?

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 VAS...
by ColinDCG
Tue Oct 09, 2018 11:00 am
Forum: VTSTTools
Topic: NEB still not convergence
Replies: 2
Views: 7994

Re: NEB still not convergence

Thank you Professor.
by ColinDCG
Mon Oct 08, 2018 6:56 am
Forum: VTSTTools
Topic: NEB still not convergence
Replies: 2
Views: 7994

NEB still not convergence

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 L...
by ColinDCG
Wed Sep 19, 2018 1:40 am
Forum: eOn
Topic: NEB terminated problems
Replies: 1
Views: 14576

NEB terminated problems

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
by ColinDCG
Wed Sep 19, 2018 1:35 am
Forum: eOn
Topic: NEB terminated problems
Replies: 1
Views: 8607

NEB terminated problems

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 ...