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<P>It was said to resolve this problem by using the proceeding of <FONT
color=#ff6633>kpoints.x</FONT>.<BR><BR></P></DIV>
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<DIV></DIV>From: <I>pw_forum-request@pwscf.org</I><BR>Reply-To: <I>pw_forum@pwscf.org</I><BR>To: <I>pw_forum@pwscf.org</I><BR>Subject: <I>Pw_forum
digest, Vol 1 #1059 - 1 msg</I><BR>Date: <I>Mon, 17 Jul 2006
07:37:24 +0200</I><BR>>Send Pw_forum mailing list submissions to<BR>>
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send a message with subject or body 'help' to<BR>>
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please edit your Subject line so it is more specific<BR>>than "Re:
Contents of Pw_forum digest..."<BR>><BR>><BR>>Today's
Topics:<BR>><BR>> 1. q not allowed (Katalin
Gaal-Nagy)<BR>><BR>>--__--__--<BR>><BR>>Message: 1<BR>>Date:
Sun, 16 Jul 2006 15:25:56 +0200 (CEST)<BR>>From: Katalin Gaal-Nagy
<katalin.gaal-nagy@physik.uni-regensburg.de><BR>>To:
pw_forum@pwscf.org<BR>>Subject: [Pw_forum] q not
allowed<BR>>Reply-To: pw_forum@pwscf.org<BR>><BR>>Dear
all,<BR>><BR>>I am presently working on some phonon calculations for
silicon in an<BR>>two-atomic orthorhombic cell and I got an error
message from the
q2r:<BR>><BR>>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>>
from init : error #
1<BR>> q not
allowed<BR>><BR>>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>><BR>>I
have to admit that I was not working with the "ESPRESSO" for quite
a<BR>>while (mayby I overlook something ...), and I just need some hints
where<BR>>to start with the search for the error.<BR>><BR>>Time
ago (a long time ago...), I did some phonons on a 4x4x4 grid (at
that<BR>>time with the pw.1.2.0) and now I would like to extend this to
a 4x4x8<BR>>grid by calculating the "missing" q points for that grid. I
succeded to<BR>>receive the dynamical matrices for the missing q points
from calculations<BR>>I did on CINECA with the espresso-3.0
version.<BR>><BR>>The first use of q2r yields an error due to the
masses (last two digits<BR>>...) which I solved
already.<BR>><BR>>Now my questions are:<BR>>1) Is there anything
essential which I could have overlooked?<BR>>2) Is there a problem due
to the use of different versions of
ESPRESSO?<BR>> Maybe some change related to
symmetry operations?<BR>> Or a bug in the "old"
version I use for the q2r which is solved now?<BR>>3) Besides installing
the new espresso and looking through q2r.f90,
is<BR>> there anything else which I could
do?<BR>><BR>>Thanks in
advance,<BR>>Katalin<BR>><BR>><BR>><BR>><BR>><BR>><BR>>--__--__--<BR>><BR>>_______________________________________________<BR>>Pw_forum
mailing
list<BR>>Pw_forum@pwscf.org<BR>>http://www.democritos.it/mailman/listinfo/pw_forum<BR>><BR>><BR>>End
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