[Pw_forum] k_point generation in ph.x for a grid‎

[Ezad Shojaee]

Hi,
this is the output file of the code ph.x, in the parallel mode which ran on 8 cpu's and defining npool=4, (deviding the k_points to 4 parts)
as you see qualitatively, the last 12 k_points in the list have zero instead of their eigenvalues. The # of k_points for the same point in the grid is dependent to the number of pools (may be trivial) but in all cases there are some k_points with zero in their eigenvalues and also the final result differs! where may be the problem?
Thanx for any suggestion! 
 
 
Calculation of q =  ###
     Planes per process (thick) : nr3 = 72 npp =  36 ncplane = 5184
 
     Planes per process (smooth): nr3s= 48 npps=  24 ncplanes= 2304
 
 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1     36   1095  31079   24    553  10976  190   2259
  2     36   1096  31078   24    554  10989  191   2260
  0     72   2191  62157   48   1107  21965  381   4519
 
 
number of k points=  136
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0246914
        k(    2) = (  -0.2500000   0.0000000   0.0994589), wk =   0.0000000
        .
        .
        .   
        k(  135) = (  -0.3750000  -0.2500000   0.2486474), wk =   0.0246914
        k(  136) = (  -0.6250000  -0.2500000   0.3481063), wk =   0.0000000
 
          
        
     Band Structure Calculation
     Davidson diagonalization with overlap
         .
         .
     End of band structure calculation
 
          k = 0.0000 0.0000 0.0000     band energies (ev):
 
   -49.1240 -49.0635 -25.5839 -25.3454 -25.3454 -25.2735 -25.2735 -25.1898
   -10.4104  -9.4033  -9.2501  -8.9222   3.2904   3.4159   3.4165   3.7791
     5.1375   5.1380   5.1959   6.4344   6.4402   6.4405   6.7349   6.7353
 
               .
               .
              
          k = 0.0000-0.3750 0.3481     band energies (ev):
 
   -49.1038 -49.0825 -25.4806 -25.4059 -25.3684 -25.3096 -25.2518 -25.2464
    -9.9189  -9.5090  -9.2043  -9.0437   3.1063   3.2098   3.6205   3.6679
     4.7623   5.0586   5.6381   5.7352   6.0354   6.3572   6.5759   6.7423
 
          k = 0.2500 0.3750-0.2486     band energies (ev):
 
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
 
         .
         .
       
          k =-0.6250-0.2500 0.3481     band energies (ev):
 
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
 
 
 
                                                                                
 
       
 
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