[Pw_forum] iotk_scan_dat & dos.x

Paul M. Grant w2agz at pacbell.net
Wed May 2 16:56:16 CEST 2007

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

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

-----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

Paolo Giannozzi, Democritos and University of Udine, Italy

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