it's the current estimate of the pressure 1/3 of the trace of the stress tensor stefano
On 08/10/2016 15:03, quantum wrote: > Dear QE Friends: > > I am working on the high-pressure mechanical characteristics of crystals. > > At the end of a scf computation, the following lines are in the output file, > > ------------------------------------------------------------------------------------ > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > 241.85 > 0.00051810 -0.00000000 -0.00008740 76.22 -0.00 -12.86 > -0.00000000 0.00304364 0.00000000 -0.00 447.74 0.00 > -0.00008740 0.00000000 0.00137038 -12.86 0.00 201.59 > ------------------------------------------------------------------------------------ > > Two questions: > > (1) What is the meaning of "P= 241.85"? > (2) Could you please point me to the proper references to understand the > meanings > of the above output lines? > > Thank you in advance. > > Sincerely, > Tsung-Lung Li > > > Tsung-Lung Li, Ph. D. > Professor > Department of Applied Physics > National Chia-Yi University > 300 Hsueh-Fu Road, Chiayi 60004, Taiwan > Phone: 886-5-2717904. FAX: 886-5-2717909. > E-mail:[email protected] > URL:http://web.ncyu.edu.tw/~quantum > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
