NEB calculation Problems

Vasp transition state theory tools

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

NEB calculation Problems

Post by Manzoor »

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 »

Please find the attached tar directory.
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NEB.tar
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graeme
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Re: NEB calculation Problems

Post by graeme »

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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