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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Dear all ,<o:p></o:p></p><p class=MsoNormal> I have recently moved to needing to do MD simulations using pwscf. There are a number of things that are unclear to me which simple searches have not answered. <o:p></o:p></p><p class=MsoNormal>First: In the temp directory at the conclusion of the simulation I find three output files. It is unclear to me what information is stored in them. What information is stored in title.md and title.msd.dat?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Second: For a calculation I need to do I need to have access to the plane wave coefficients at each time step? I noticed that upon completion of the simulation that the wavefunction files seem to have disappeared. Is there an easy way to access this information? Or would it require large changes to the code base?<br><br>Third: In the source files where does the MD simulation start? For example, an scf cycle is handled in the file electrons.f90. <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Fourth: This isn’t about an MD simulation exactly, but more of a question of how the program works. When reading the input files is the correct way to access the planewave expansion coefficients through the <br>USE wavefunctions_module, ONLY : psic<br>if so what do the individual indicies indicate?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thank you.<o:p></o:p></p><p class=MsoNormal>Robert Hembree<o:p></o:p></p><p class=MsoNormal><i><span style='font-size:10.0pt;font-family:"Courier New";color:black'>Grad Student<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='font-size:10.0pt;font-family:"Courier New";color:black'>Quantum Theory Project<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='font-size:10.0pt;font-family:"Courier New";color:black'>University of Florida</span></i><span style='font-size:10.0pt;font-family:"Courier New";color:black'><o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>