NEB calculation Problems

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Manzoor
Posts: 5
Joined: Sat Mar 14, 2015 6:03 am

NEB calculation Problems

Post by Manzoor » Tue Jul 14, 2015 7:14 am

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 suggest me where i am going wrong.

Best Wishes & Regards,
Manzoor

Manzoor
Posts: 5
Joined: Sat Mar 14, 2015 6:03 am

Re: NEB calculation Problems

Post by Manzoor » Tue Jul 14, 2015 7:18 am

Please find the attached tar directory.
Attachments
NEB.tar
(210 KiB) Downloaded 288 times

graeme
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Re: NEB calculation Problems

Post by graeme » Thu Mar 31, 2016 1:31 am

You could use our TSASE code, which uses forces and energy from LAMMPS. In this way you can use our NEB (which will not enforce minimization of the endpoints) with the same forces and energy that you are using in LAMMPS.

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