Search found 5 matches
- Tue Jul 14, 2015 7:18 am
- Forum: VTSTTools
- Topic: NEB calculation Problems
- Replies: 2
- Views: 14853
Re: NEB calculation Problems
Please find the attached tar directory.
- Tue Jul 14, 2015 7:14 am
- Forum: VTSTTools
- Topic: NEB calculation Problems
- Replies: 2
- Views: 14853
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 ...
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
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
Re: NEB Help
I am attaching the NEB.tar file here which contains my calculations
Manzoor
Manzoor
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...