Search found 5 matches

by Manzoor
Tue Jul 14, 2015 7:18 am
Forum: VTSTTools
Topic: NEB calculation Problems
Replies: 2
Views: 14495

Re: NEB calculation Problems

Please find the attached tar directory.
by Manzoor
Tue Jul 14, 2015 7:14 am
Forum: VTSTTools
Topic: NEB calculation Problems
Replies: 2
Views: 14495

NEB calculation Problems

Dear Sir, I have compiled vasp.5.3 with your VTST Code successfully. However, when i am trying to do a NEB calculation, the job finishes abruptly, although other vasp jobs run successfully with this compiled vasp binary. I am attaching a tar file of my calculation directory. Kindly look into it and ...
by Manzoor
Tue Mar 31, 2015 8:36 am
Forum: VTSTTools
Topic: NEB Help
Replies: 4
Views: 11629

Re: NEB Help

Dear Graeme,

Thanks for your reply. May please know how to perform the calculation using the vtstcode and how to run a dynamical matrix calculation.

Thanks and Regards,
Manzoor
by Manzoor
Mon Mar 16, 2015 3:06 pm
Forum: VTSTTools
Topic: NEB Help
Replies: 4
Views: 11629

Re: NEB Help

I am attaching the NEB.tar file here which contains my calculations

Manzoor
by Manzoor
Mon Mar 16, 2015 2:34 pm
Forum: VTSTTools
Topic: NEB Help
Replies: 4
Views: 11629

NEB Help

I am new VASP and i am trying to find the minimum energy pathway for CO oxidation on Au8 cluster using NEB. I am using the INCAR given below. I have some questions and confusions which i am putting as under. 1) Whether my INCAR tags are appropriate for the calculation 2) How to know which image is a...