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

W2AGZ w2agz at w2agz.com
Sun Jan 15 06:18:46 CET 2012


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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