[Pw_forum] iotk_scan_dat & dos.x

[Paul M. Grant]

Paolo, you're probably right.  I haven't had time to revisit the issue...I
had a book review due to Nature this week.  But I will check it out by
Friday.  For "simple silicon," the error is very reproducible, but perhaps
an input format problem.

I thought the question by Martinez on displaced vs. non-displaced MP points
was an interesting one.  For the few tests I've done, not on e-p coupling,
just scf, the choice between them doesn't seem to make much of a difference
in final energy or convergence rate.  The early papers in PR on "special
points" are not much help.  Can you suggest a good up-to-date review of the
subject?

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

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf
Of Paolo Giannozzi
Sent: Wednesday, May 02, 2007 5:12 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] iotk_scan_dat & dos.x


On Apr 27, 2007, at 20:41 , Paul M. Grant wrote:

> Yeah, I've done a fair amount of nscf post-processing with the PWscf
> package...DOS, band structures, Fermi surfaces, e-p coupling...without
> problems, but all on metals so far.  This is my first "homework  
> problem"
> on a semiconductor

If you have a reproducible error in a specific case, please
post all the information needed to reproduce it, but please
allow me to be a little bit skeptical that such an error exists:
the file format is the same for metals and semiconductors,
the file is read by the same routines for all postprocessing
codes.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy


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