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How to calculate the Pulay stress

The Pulay stress shows only a weak dependency on volume and the ionic configuration. It is mainly determined by the composition. The simplest way to estimate the Pulay stress is to relax the structure with a large basis-set (1.3 $ \times$ default cutoff is usually sufficient, or PREC=High in VASP.4.4). Then re-run VASP for the final relaxed positions and cell parameters with the default cutoff or the desired cutoff. Look for the line 'external pressure' in the OUTCAR file:

  external pressure =    -100.29567 kB
The corresponding (negative) pressure gives a good estimation of the Pulay stress.



N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at