[Pw_forum] Electron-phonon calculations in Examples 02 and 07.

Amos Leffler amosleffler at sbcglobal.net
Mon Aug 4 21:50:32 CEST 2008

Dear Stefano,
       In Example02 I compared the reference file to the results file outputs as below:
                       reference                                results
 si.phX.out           23065                                16206
 si.phXsingle.out   25830                                22505
At the end of the results file in each case was the message "from broyden file factorization error".  Using grep in the PH directory I found matches for broyden noted in the dynmat.x, matdyn.x, ph.x, and q2r.x binary files.
        All of the remaining listed files were either exactly or close to the same length.  This agrees with the error message.  The problem is that I don't know where the problem is in the PH directory.  Is there any way to debug the directory?  Nothing is said in the user_guide.  I did note in the phq_readin.f90 file line 154 it is possible to reset lnscf to true but I am not sure what this will tell me.
       Your comments would be appreciated.  
                                                                                                 Amos Leffler

Stefano de Gironcoli wrote: 
  Dear Amos Leffler, 
     what you are showing us is the  error found by the script, which says that ...there was an error. 
     have you verified the content of the several output files that are created by the codes in the result directory? they might be more informative and you may discover that you not even need our help... 
    best regards, 

  Amos Leffler wrote: 

    Dear Forum, 
            On May 12 Dong Hee Lim reported a problem with Example 02 when running espresso-4.0.1.  Paolo G. asked for more details but I have not seen any since then.  I am reporting a similar problem with some of the output.  These were run using espresso-4.0.1 in serial mode using a fortran g95 fortran compiler. 
    env LD_LIBRARY_PATH=/opt/intel/mkl/ ./run_example 
    This example shows how to use pw.x and ph.x to calculate phonon frequencies at Gamma and X for Si and C 
    in the diamond structure and for fcc-Ni 
      executables directory:  /home/amos/Desktop/espresso-4.0.1/bin 
      pseudo directory:         /home/amos/Desktop/espresso-4.0.1/pseudo 
      temporary directory      /home/amos/tmp 
      checking that needed directories and files exist... done 
      running pw.x as :        /home/amos/Desktop/espresso-4.0.1/bin/pw.x 
      running  ph.x as :       /home/amos/Desktop/espresso-4.0.1/bin/ph.x 
      cleaning /home/amos/tmp...  done 
      running the scf calculation...  done 
      running the phonon calculation at Gamma...  done 
      running the nscf calculation at X for a single mode...  done 
      running the phonon calculation at X for a single mode ...  STOP  2 
    Error  condition encountered during test:  exit status = 2 
    Example 07 
    This gives the same sort of sequence through running pw.x, ph.x, q2r.x, matdyn.x.  It then goes through: cleaning /home/amos/tmp. 
      running the scf calculation with dense k-point grid...  done 
      running the scf calculation... done 
      running the el-ph calculation...  STOP  2 
    Error condtion encountered during test: exit status = 2 
    Both examples stop in the same portion of the run_example and probably have the same cause.  Some other examples complete properly but I have not tested all of them 
                                                                                        Amos Leffler. 

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