Dear Tsung-Lung Li, stress is given in Cartesian coordinates. stefano On 09/10/2016 05:40, Tsung-Lung Li wrote: > 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 >> >>
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