Thank you for the detailed reply. > wavefunctions do not "disappear", but only those at the last step (or the last two, or three, if wavefunctionn interpolation is used) are kept I wonder if I might have encountered a bug then because when the run completes and the program exits the *.wfc files are gone. I can probably build a new one using an nscf calculation and the charge density though as the title.save directory is still completely intact. I noticed that by increasing the amount of information stored to disk I am left with these .mix files. I haven't checked yet but I guess they could be stored there.
Thank you, Robert hembree -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Paolo Giannozzi Sent: Saturday, June 01, 2013 9:50 AM To: PWSCF Forum Subject: Re: [Pw_forum] A few questions about MD simulations On Fri, 2013-05-31 at 12:49 -0400, Robert Hembree wrote: > I noticed that upon completion of the simulation that the > wavefunction files seem to have disappeared. wavefunctions do not "disappear", but only those at the last step (or the last two, or three, if wavefunctionn interpolation is used) are kept > Is there an easy way to access this information? Or would it require > large changes to the code base? it would require a lot of disk space. It should be relatively easy to modify the code in such a way that it saves all wavefunctions. Please look into the code that performs wavefunction interpolation, "update_wfc", for inspiration. Or, you can do the simulation one step at the time, save wavefunction files under a different name. > Third: In the source files where does the MD simulation start? For > example, an scf cycle is handled in the file electrons.f90. look into "move_ions.f90". The MD code is unfortunately very confusing. > is the correct way to access the planewave expansion coefficients > through the USE wavefunctions_module, ONLY : psic no. Wavefunctions are contained in variable evc(i,j), i=plane-wave index, j=band index P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum