[Pw_forum] PlotPhon Problems

[Eyvaz Isaev]

Paul,

>worked like a charm!

Very good! Nice!

13 is a good number, as 13^2=12^2+5^2 !!!

> I was trying out YBCO as a “homework” problem

Nice homework!

 
Phonons  for 13 atoms is a hard job for home computer! And 10^{-8} is very  
high  limit (not so strong) convergence criteria.  Default is 10^{-12}.  


Ooops, thanks reminding about this anniversary! It is really worth celebrating.

Bests,
Eyvaz,
 


________________________________
From: W2AGZ <w2agz at w2agz.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Wed, January 12, 2011 12:12:07 AM
Subject: Re: [Pw_forum] PlotPhon Problems


Eyvaz...thanks...worked like a charm!  At first I thought it might have been due 
to having 13 unlucky atoms in the unit cell :-)
 
As you might have guessed, I was trying out YBCO as a “homework” problem.  With 
39 irreducible representations, the spectrum is a mess, with a number of the 
acoustic modes at negative frequencies, almost certainly due to a non-serious 
choice for tr2_ph=1.0d-8 in order to get ph.x to converge impatiently within a 
couple of days...on a single processor!
 
Thanks again, -Paul
 
PS...as you know, this year marks the 100th anniversary of superconductivity and 
the 25th of high-Tc.  I may be attending a celebration at IBM Rueschlikon in 
May, and if possible, try to visit Trieste.
 
From:pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of 
Eyvaz Isaev
Sent: Tuesday, January 11, 2011 12:48 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] PlotPhon Problems
 
Dear Paul, 

I apologize very much not responding yet to your previous mail. In fact, I have 
it written, but did not send in time, but will send as soon as possible.

As concerns this error, most likely it is caused by a mistake in   Lines file. 
To fix it please find 

 /PlotPhon/Scripts/Lines where you can find 

 elif [ $cell == 8 ]; then

    b2a=`head -1 $FC_name.fc | cut -c 22-33 `

and change  22 to 23.

Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
 
 

________________________________

From:W2AGZ <w2agz at w2agz.com>
To: pw_forum at pwscf.org
Sent: Tue, January 11, 2011 9:28:29 PM
Subject: [Pw_forum] PlotPhon Problems
I have successfully run all four examples supplied in the PlotPhon directory, 
including some I set up myself.
 
However, on attempting to process a simple orthorhombic *.fc file, the following 
occurred:
 
Plot Phonon Dispersion Relations
Eyvaz Isaev
IFM, Linkoping University, Sweden
Moscow State Institute of Steel and Alloys, Russia
eyvaz_isaev at yahoo.com, isaev at ifm.liu.se
8
(standard_in) 1: syntax error
0 1.0200000
3.0600000
Simple Orthorhombic
At line 47 of file K_for_bands.f90
Fortran runtime error: Bad real number in item 1 of list input
cat: ph.grid: No such file or directory
Recalculating omega(q) from C(R) ...
At line 297 of file matdyn.f90
Fortran runtime error: End of file       
 
The first line of the .fc file is
  4   13  8  7.2200000  1.0200000  3.0600000  0.0000000  0.0000000  0.0000000    

 
Could this be a compiler problem?  I’m using gfortran.  Yet all other examples 
execute correctly.
 
-Paul Grant
IBM Research Staff Member Emeritus


      
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