Missing stress tensor output in HSE06 single-point calculations

[Heseri]

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

[christopher_sheldon1]

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