On Thu, 2014-12-04 at 10:26 -0800, David Foster wrote: > My main problem is final section of the output: > total stress (Ry/bohr**3) (kbar) P= -24.51 > -0.00007691 0.00000000 -0.00000000 -11.31 0.00 -0.00 > 0.00000000 -0.00032173 0.00000000 0.00 -47.33 0.00 > -0.00000000 0.00000000 -0.00010117 -0.00 0.00 -14.88
> As you see final stress is -24.51 kbar ??????!!!!!!!!!!!!!! Maybe the explanation is here ??????!!!!!!!!!!!!!! http://www.quantum-espresso.org/faq/self-consistency/#6.10 Before the last step, the code should have printed the following message: A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. If your plane-wave basis set is not very converged, and if your final unit cell volume is significantly different from the starting one, you may easily get a few tens of kBar as final pressure (corresponding to a very small change in volume anyway) Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
