[Pw_forum] ph.x, q2r.x and low symmetries

[W2AGZ]

Mea Culpa (that's Italian...hmm...actually Latin).  It appears that some
"leftovers" in temp files persisted between ph.x runs employing "qx"
wavevector bases and  subsequent "nq" input.  As Dick Feynman reportedly
observed, " The first principle is that you must not fool yourself, and you
are the easiest person to fool."  Erase the past...and least what's
temporary!

-Paul

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of W2AGZ
Sent: Saturday, January 14, 2012 11:27 AM
To: 'PWSCF Forum'
Subject: Re: [Pw_forum] ph.x, q2r.x and low symmetries

Still working on this issue to make sure (well, as best I can) that I've
made no egregiously stupid blunders.  The e-p run is quite long...24
IRs...about a day on 8 processors.  Should the problem persist, would it be
useful to post the input files to ph.x and q2r.x?  About 30 lines total?

-Paul

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Saturday, January 14, 2012 7:47 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] ph.x, q2r.x and low symmetries


On Jan 14, 2012, at 7:59 , W2AGZ wrote:
> I'm getting (...) errors after the ph.x step from q2r.x to wit: "nc 
> already filled: wrong q grid or wrong nr"and, yes, nq = 2 and there is 
> no xq.
>

no way to say anyrthing sensible without a (simple!) example

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via
delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax
+39-0432-558222




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