[Pw_forum] Running examples in espresso-4.0

[Paul M. Grant]

Paolo, one "standardization" which would be nice would be to assign a "grep
tag" to the final values of an scf run that are otherwise iterated under the
same name during the course of its execution.  For example, you do this the
final value of "total energy" using an "!".  (This nice little feature is
undocumented it seems).  With your help, I was able to go into electrons.f90
and do similar for "estimated scf accuracy" as it uses a separate FORMAT
statement to print the final value, but not the "magnetizations" or "spin
eigenvalues."  I suppose a real "bash-er" could find something close by like
"Fermi energy" and slog around to get the others.

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com
 
 


-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Monday, June 23, 2008 7:49 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Running examples in espresso-4.0


On Jun 23, 2008, at 3:31 , Paul M. Grant wrote:

> On the subject of command interpreters, I spend a lot of time writing
> scripts to generate and analyze text I/O from the PWscf executables,
> and bash is tedious, to say the least.

it would be interesting to know what kind of information you want to
extract from text, and if minor changes in output could make your
(and other people's) task easier.

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222



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