UT theoretical chemistry code forum

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

Yes, that should work with the ss-neb method as implemented in our vtst code.

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!