[Pw_forum] error in phonon calculation

Jose C. Conesa jcconesa at icp.csic.es
Tue Nov 16 13:46:23 CET 2004


Dear all,
I tried to run a phonon calculation. When launching the ph.x program (after successfully 
completing the previous steps) I obtain the following output:

.............(start of output) .........

     Program PHONON    v.2.0    starts ...
     Today is 16Nov2004 at 11:24:56

     Parallel version (MPI)
     Number of processors in use:      4
     R & G space division: nprocp =    4


     Ultrasoft (Vanderbilt) Pseudopotentials

     Planes per process (thick) : nr3 = 30 npp =   8 ncplane =  900

 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1      8    166   3224    8    166   3224   48    502
  2      8    167   3225    8    167   3225   48    502
  3      7    166   3222    7    166   3222   48    502
  4      7    166   3222    7    166   3222   49    501
  0     30    665  12893   30    665  12893  193   2007


     nbndx  =    38  nbnd   =    30  natomwfc =    38  npwx   =     409
     nelec  =   41.00 nkb   =    71  ngl    =     178

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_setup : error #        -1

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     occupation numbers probably wrong
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_setup : error #        -1
     occupation numbers probably wrong
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_setup : error #        -1
     occupation numbers probably wrong
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_setup : error #        -1
     occupation numbers probably wrong
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


 (TITLE from input file)

     crystal is

     bravais-lattice index     =           12
     lattice parameter (a_0)   =      10.2030  a.u.
...
..................(ouput continues further)...............

The subsequent operation seems to go ahead without errors. Can someone tell me if these 
warning messages on occupation numbers imply that the calculation will not give good phonon 
results? 
Thanks,
Jose C. Conesa
Instituto de Catalisis y Petroleoquimica, CSIC
Campus de Cantoblanco
28049 Madrid  -  Spain
Phone Nr. 34-91-5854766
Fax Nr. 34-91-5854760




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