Dear Stefano: Thank you for your answers.
The crystal I am working on is monoclinic. Is the stress given in QE outout the components on the three adjacent planes of a monoclinic lattice? or on the three perpendicular Cartesian planes of a cube? Tsung-Lung Li On 10/08/2016 09:12 PM, stefano de gironcoli wrote: > 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 > > > -- Tsung-Lung Li, Ph. D. Professor Department of Electrophysics National Chia-Yi University 300 Hsueh-Fu Road, Chiayi 60004, Taiwan Phone: 886-5-2717904. FAX: 886-5-2717909. E-mail:[email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
