Neb under external stress

Vasp transition state theory tools

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solarmoon
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Joined: Mon May 23, 2022 4:53 pm

Neb under external stress

Post by solarmoon »

Dear experts,
I wonder if the VTST code could do neb under constant external shear stress. In vasp, it seems only external isotropic stress can be applpied in vasp as by PSTRESS. Thank you very much!

Best wishes

Chen
graeme
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Re: Neb under external stress

Post by graeme »

Yes, that should work with the ss-neb method as implemented in our vtst code.
solarmoon
Posts: 2
Joined: Mon May 23, 2022 4:53 pm

Re: Neb under external stress

Post by solarmoon »

Thank you for the kind reply! So if I want to apply external shear stress, i.e. stress_13, how could I set the stress in INCAR ? Is it by PSTRESS? But in vasp PSTRESS is only set by one value, not a tensor. Thank you very much!
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