[Pw_forum] Example 06 - problem with phonon calculation

[Eric Landry]

Hi,

I'm trying to run example 6, but I'm running into some problems. The scf
calculation appears to work but I get an error message when running the
phonon calculation (below). I've also included the full output from the
alas.ph.out file. Thanks in advance.

Eric Landry
Mechanical Engineering Ph.D. Candidate, Carnegie Mellon University

SCREEN OUTPUT:

"/home/eric/espresso-4.0.4/examples/example06 : starting

This example shows how to calculate interatomic force constants in real
space for AlAs in zincblende structure.

  executables directory: /home/eric/espresso-4.0.4/bin
  pseudo directory:      /home/eric/espresso-4.0.4/pseudo
  temporary directory:   /home/eric/tmp
  checking that needed directories and files exist... done

  running pw.x as:      /home/eric/espresso-4.0.4/bin/pw.x 
  running ph.x as:      /home/eric/espresso-4.0.4/bin/ph.x 
  running q2r.x as:     /home/eric/espresso-4.0.4/bin/q2r.x 
  running matdyn.x as:  /home/eric/espresso-4.0.4/bin/matdyn.x 

  cleaning /home/eric/tmp... done
  running the scf calculation... done
  running the phonon calculation ..../run_example: line 136: 28035 Aborted
$PH_COMMAND < alas.ph.in > alas.ph.out Error condition encountered during
test: exit status = 134 Aborting"



alas.ph.out FILE:


"
     Program PHONON    v.4.0.4  starts ...
     Today is 12Feb2009 at 11:53:48 

     Parallel version (MPI)

     Number of processors in use:       1

     Ultrasoft (Vanderbilt) Pseudopotentials

     Planes per process (thick) : nr3 = 20 npp =  20 ncplane =  400

     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
       1     20    241     2445   20    241     2445     85      459



     Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points
     (   8q-points):
       N       xq(1)       xq(2)       xq(3) 
       1     0.00000     0.00000     0.00000
       2    -0.25000     0.25000    -0.25000
       3     0.50000    -0.50000     0.50000
       4     0.00000     0.50000     0.00000
       5     0.75000    -0.25000     0.75000
       6     0.50000     0.00000     0.50000
       7     0.00000    -1.00000     0.00000
       8    -0.50000    -1.00000     0.00000

 


     bravais-lattice index     =            2
     lattice parameter (a_0)   =      10.5000  a.u.
     unit-cell volume          =     289.4063 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     kinetic-energy cut-off    =      16.0000  Ry
     charge density cut-off    =      64.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)


     celldm(1)=   10.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Al  26.9800   tau( 1) = (    0.00000    0.00000    0.00000
)
        2        As  74.9200   tau( 2) = (    0.25000    0.25000    0.25000
)

     Computing dynamical matrix for 
                    q = (    0.00000    0.00000    0.00000 )

     25 Sym.Ops. (with q -> -q+G )


     G cutoff =  178.7306  (   2445 G-vectors)     FFT grid: ( 20, 20, 20)
     number of k points=    2
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.2500000   0.2500000   0.2500000), wk =   0.5000000
        k(    2) = (   0.2500000   0.2500000   0.7500000), wk =   1.5000000

     PseudoPot. # 1 for Al read from file Al.vbc.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for As read from file As.gon.UPF
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1


     Atomic displacements:
     There are   2 irreducible representations

     Representation     1      3 modes - To be done

     Representation     2      3 modes - To be done
     PHONON       :     0.52s CPU time,    0.48s wall time


     Alpha used in Ewald sum =   0.7000

     Electric Fields Calculation"