[Pw_forum] PlotPhon Problems

[W2AGZ]

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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