[QE-users] Files produced by pw.x in MD run

[mateusz.pokora at cbmm.lodz.pl]

Dear all,

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:

     if (mod(istep, iprint)==0) then

        iunit = printout_base_open('.pos')

        call printout_pos(iunit, tau*alat, nat, tps=simulation_time,
nfi=istep)

        call printout_base_close(iunit)

        iunit = printout_base_open('.cel')

        call printout_cell(iunit,at*alat,istep,simulation_time)

        call printout_base_close(iunit)

        iunit = printout_base_open('.for')

        call printout_pos(iunit, force*alat, nat, tps=simulation_time,
nfi=istep)

        call printout_base_close(iunit)

        iunit = printout_base_open('.vel')

        call printout_pos(iunit, vel*alat, nat, tps=simulation_time,
nfi=istep)

        call printout_base_close(iunit)

     endif

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?

Kind regards,
Mateusz


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