[Pw_forum] A few questions about MD simulations

[Robert Hembree]

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-bounces at 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 

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