[Pw_forum] A few questions about MD simulations

[Robert Hembree]

Dear all ,

  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. 

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?

 

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?

Third: In the source files where does the MD simulation start? For example,
an scf cycle is handled in the file electrons.f90. 

 

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 
USE wavefunctions_module, ONLY : psic
if so what do the individual indicies indicate?

 

Thank you.

Robert Hembree

Grad Student

Quantum Theory Project

University of Florida

 

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