[Pw_forum] example07...again

W2AGZ w2agz at w2agz.com
Sat Dec 11 21:56:37 CET 2010

Eyvaz, thanks for getting back so fast.


My bad (mea culpa).  I thought I had inserted the “new Fortran code” you sent me a few months ago, but on replacement and “make,” I must have screwed up something...I’ll check.


In the meantime, you state the new matdyn.x “replaces all the old stuff, e.g. lambda.x” used in example07.  Is there an “updated example07” that illustrates the new methodology?  I follow the path illustrated in example07 a fair amount in my attempts to simulate electron-phonon mediated Eliashberg-McMillan pairing.  


Last September you sent me a tar-file with the f90 code for elphon, lambda, matdyn, phcom and qr2 along with matdyn.in.dos and qr2.in.  I take it all are required to “fix” example07?  Or just matdyn?  I see the two text input files must be “plugged into” run_example because of the new nsig flag.  Anyway, I’ll see if I can get the “old” example07 to work.


BTW, I’ve observed one can have gfortran compiler issues with example07...go to http://www.democritos.it/pipermail/pw_forum/2010-March/016356.html


I note phq_readin still contains the error message 'The phonon code with LDA+U is not yet available.'  Any idea when it might be available?  I would be a very willing beta tester.


BTW (again), I’m having occasional iotk problems running the PH code on both 4.0 and 4.2.1...see my original forum posting at http://www.democritos.it/pipermail/pw_forum/2010-March/016356.html and Paolo’s reply http://www.democritos.it/pipermail/pw_forum/2010-December/018852.html


On the other hand, backing off to 3.2.3 always works!  :-)


Regards, -Paul


w2agz at w2agz.com



From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Eyvaz Isaev
Sent: Saturday, December 11, 2010 5:33 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] example07...again


Dear Paul,

May I suppose, you used an old version of lambda.f90, as I can see from the last edition of  lambda.f90  a  line with "(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)" is commented. 

Besides, as already it was pointed out by Paolo, lambda.f90 somewhat obsolete, but will be supported, I guess. Now lambda can be calculated  by means of  matdyn.x.  





From: W2AGZ <w2agz at w2agz.com>
To: pw_forum at pwscf.org
Sent: Sat, December 11, 2010 7:38:53 AM
Subject: [Pw_forum] example07...again

Eyvaz, I still get gfortran errors in QE-4.2.1 after “re-making” the changes you sent last August.  See below:


running pw.x as:  /home/pmpgrant/espresso-4.2.1/bin/pw.x 

  running ph.x as:  /home/pmpgrant/espresso-4.2.1/bin/ph.x 

  running q2r.x as:  /home/pmpgrant/espresso-4.2.1/bin/q2r.x 

  running matdyn.x as:  /home/pmpgrant/espresso-4.2.1/bin/matdyn.x 

  running lambda.x as: /home/pmpgrant/espresso-4.2.1/bin/lambda.x 


  cleaning /home/pmpgrant/tmp...  done

  running the scf calculation with dense k-point grid...  done

  running the scf calculation...  done

  running the el-ph calculation...  done

  running q2r...  done

  running matdyn for frequency calculation...  done                                                          

  running matdyn for a2F(omega) calculation...  done

  running lambda.x for lambda calculation...At line 98 of file lambda.f90 (unit = 4, file = 'elph. 0.000000. 0.000000. 0.000000')

Fortran runtime error: Constant string in input format

(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4)


Error condition encountered during test: exit status = 2





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