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--></style></head><body lang=PL link="#467886" vlink="#96607D" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'>Dear all,<br><br>I am trying to run BOMD with pw.x, and I have a question regarding the files being produced (.for, .pos, .vel). I found in the source code (move_ions.f90) that all the values are multiplied by alat:<br><br> if (mod(istep, iprint)==0) then<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> iunit = printout_base_open('.pos')<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> call printout_pos(iunit, tau*alat, nat, tps=simulation_time, nfi=istep)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> call printout_base_close(iunit)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> iunit = printout_base_open('.cel')<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> call printout_cell(iunit,at*alat,istep,simulation_time)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> call printout_base_close(iunit)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> iunit = printout_base_open('.for')<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> call printout_pos(iunit, force*alat, nat, tps=simulation_time, nfi=istep)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> call printout_base_close(iunit)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> iunit = printout_base_open('.vel')<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> call printout_pos(iunit, vel*alat, nat, tps=simulation_time, nfi=istep)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> call printout_base_close(iunit)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:11.0pt'> endif<br><br>is there any physical meaning to do this? For comparison, I did not found such operation in the output files produced by cp.x. So what is the reason behind this?<br><br>Kind regards,<br>Mateusz<o:p></o:p></span></p></div></body></html>
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