[Pw_forum] A few questions about MD simulations

Axel Kohlmeyer akohlmey at gmail.com
Sat Jun 1 19:50:07 CEST 2013

Nevertheless significant compression should be possible using some knowledge of the physics, e.g. through projecting on atomic wavefunctions. Mind you, this is a lossy compression if a minimal basis is used. I've seen pretty good compression and a decent completeness for example by projecting on an STO-6G basis for example. That was with a different coff though, but still using plane waves and DFT. 

------Original Message------
From: Paolo Giannozzi
Sender: pw_forum-bounces at pwscf.org
To: PWSCF Forum
ReplyTo: PWSCF Forum
Subject: Re: [Pw_forum] A few questions about MD simulations
Sent: Jun 1, 2013 7:36 PM

On Sat, 2013-06-01 at 10:06 -0400, Mike Marchywka wrote:

> Don't ignore the possibility of adding compression code, 
> something like gzip 

large data files are written in binary format, so there
is little to be gained from compression.

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

Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

More information about the users mailing list