VASP Forum

Dear VASP developers,

I am using VASP 6.4.3 (gam) to perform single-point energy calculations at the HSE06 level. However, I cannot find any stress tensor output in the OUTCAR file. When I simply switch the functional to PBE (i.e., by removing LHFCALC, AEXX, and HFSCREEN), the stress tensors are printed as expected. Based on this behavior, I suspect that this is a bug in VASP.

Because stress tensors are essential for my study, this issue has caused a significant loss of time and computational resources. I would like to ask whether there are any quick solutions, for example, by modifying a few lines in the source files and recompiling VASP. Thank you.

Sincerely,
Tian Hua

Dear Tian Hua,

Thank you for your question and for uploading the relevant files. By default, ISIF=0 if LHFCALC=.TRUE., as the stress tensor can be quite expensive to calculate. When a hybrid functional calculation is performed, the stress tensor will not be calculated unless you set ISIF=2 in the INCAR file. The stress tensor will then be printed to the OUTCAR file. I hope that this solves your problem.

I have added that the stress is not calculated by default to the LHFCALC tag wiki page and made it more explicit on the ISIF page.

Best wishes,

Chris