[Pw_forum] CO/Cu(100) phonon calculation problem.

Alcantara Ortigoza, Marisol alcantar at phys.ksu.edu
Tue Aug 23 17:43:06 CEST 2005


Dear all,

I've been running a phonon calculation (54 modes). Everything was OK but
suddenly things went wrong at mode 22; it cannot converge. I do not what
happened, do I have to restart from the very beginning? Is everything
lost? 

I'd appreciate your commments. Below I show the input and output files.

--------------------input---------------

Phonons of COCu atX
 &inputph
  tr2_ph=1.0d-16,
  prefix = 'co_cu100'
  epsil=.false.,
  alpha_mix(1) = 0.1
  amass(1)=63.546,
  amass(2)=15.9994
  amass(3)=12.0107
  time_max= 85500
  outdir='/home/ac/stolbov/scratch/tmpcoculdaphX/',
  fildyn='co_cu100_.dynX'
 /
0.5 0.0 0.0

---------------------output--------------------

     Program PHONON    v.2.1.3  starts ...
     Today is 23Aug2005 at  2: 4:46

     Parallel version (MPI)

     Number of processors in use:      16
     R & G space division:  nprocp =   16

     Ultrasoft (Vanderbilt) Pseudopotentials

     Reading file co_cu100.save ...
     read complete

     Reading file co_cu100.save ...
     read complete

     Planes per process (thick) : nr3 =432 npp =  27 ncplane = 2916

     Planes per process (smooth): nr3s=243 npps=  16 ncplanes= 1024
 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1     27    134  37464   16     45   7215   15   1329
  2     27    134  37464   16     45   7221   15   1329
  3     27    135  37487   16     45   7225   15   1329
  4     27    134  37454   15     45   7229   15   1329
  5     27    134  37468   15     45   7225   15   1329
  6     27    134  37468   15     45   7225   14   1316
  7     27    134  37464   15     45   7211   14   1316
  8     27    134  37464   15     44   7202   15   1321
  9     27    134  37464   15     44   7210   15   1317
 10     27    134  37464   15     44   7190   14   1322
 11     27    134  37464   15     45   7211   15   1321
 12     27    134  37462   15     45   7215   14   1322
 13     27    134  37462   15     45   7217   14   1322
 14     27    134  37462   15     45   7215   14   1322
 15     27    134  37462   15     45   7213   14   1320
 16     27    134  37462   15     45   7229   15   1325
  0    432   2145 599435  243    717 115453  233  21169


     nbndx  =   104  nbnd   =   104  natomwfc =   100  npwx   =    1013
     nelec  =  174.00 nkb   =   214  ngl    =    6742

     starting from an old run
     Doing now the calculation for q point nr   1

     Restart from Iteration #    2 of Representation #   22

     Phonons of COCu atX

     crystal is

     bravais-lattice index     =            6
     lattice parameter (a_0)   =       6.7096  a.u.
     unit-cell volume          =    2416.4615 (a.u.)^3
     number of atoms/cell      =           18
     number of atomic types    =            3
     kinetic-energy cut-off    =      50.0000  Ry
     charge density cut-off    =     600.0000  Ry
     convergence threshold     =      1.0E-16
     beta                      =       0.1000
     number of iterations used =            4

     celldm(1)=    6.70960  celldm(2)=    0.00000  celldm(3)=    8.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.0000  0.0000  0.0000 )
               a(2) = (  0.0000  1.0000  0.0000 )
               a(3) = (  0.0000  0.0000  8.0000 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.0000  0.0000  0.0000 )
               b(2) = (  0.0000  1.0000  0.0000 )
               b(3) = (  0.0000  0.0000  0.1250 )


     Atoms inside the unit cell:

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        O   15.9994   tau( 1) = (    0.00000    0.50000
2.33471  )
        2        C   12.0107   tau( 2) = (    0.00000    0.50000
2.01237  )
        3        Cu  63.5460   tau( 3) = (    0.00000    0.50000
1.49940  )
        4        Cu  63.5460   tau( 4) = (    0.50000    0.00000
1.48473  )
        5        Cu  63.5460   tau( 5) = (    0.50000    0.50000
0.99696  )
        6        Cu  63.5460   tau( 6) = (    0.00000    0.00000
0.99695  )
        7        Cu  63.5460   tau( 7) = (    0.00000    0.50000
0.49791  )
        8        Cu  63.5460   tau( 8) = (    0.50000    0.00000
0.49377  )
        9        Cu  63.5460   tau( 9) = (    0.00000    0.00000
0.00000  )
       10        Cu  63.5460   tau(10) = (    0.50000    0.50000
0.00000  )
       11        Cu  63.5460   tau(11) = (    0.50000    0.00000
-0.49377  )
       12        Cu  63.5460   tau(12) = (    0.00000    0.50000
-0.49791  )
       13        Cu  63.5460   tau(13) = (    0.00000    0.00000
-0.99695  )
       14        Cu  63.5460   tau(14) = (    0.50000    0.50000
-0.99696  )
       15        Cu  63.5460   tau(15) = (    0.50000    0.00000
-1.48473  )
       16        Cu  63.5460   tau(16) = (    0.00000    0.50000
-1.49940  )
       17        C   12.0107   tau(17) = (    0.00000    0.50000
-2.01237  )
       18        O   15.9994   tau(18) = (    0.00000    0.50000
-2.33471  )

     Computing dynamical matrix for
                    q = (    0.50000    0.00000    0.00000 )

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


     G cutoff =  684.2027  (  37464 G-vectors)     FFT grid: ( 54,
54,432)
     G cutoff =  228.0676  (   7215 G-vectors)  smooth grid: ( 32,
32,243)
     number of k points=   72  gaussian broad. (ryd)=  0.0147     ngauss
=   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =
0.0200000
        k(    2) = (   0.5000000   0.0000000   0.0000000), wk =
0.0000000
        k(    3) = (   0.0000000   0.1000000   0.0000000), wk =
0.0400000
        k(    4) = (   0.5000000   0.1000000   0.0000000), wk =
0.0000000
        k(    5) = (   0.0000000   0.2000000   0.0000000), wk =
0.0400000
        k(    6) = (   0.5000000   0.2000000   0.0000000), wk =
0.0000000
        k(    7) = (   0.0000000   0.3000000   0.0000000), wk =
0.0400000
        k(    8) = (   0.5000000   0.3000000   0.0000000), wk =
0.0000000
        k(    9) = (   0.0000000   0.4000000   0.0000000), wk =
0.0400000
        k(   10) = (   0.5000000   0.4000000   0.0000000), wk =
0.0000000
        k(   11) = (   0.0000000  -0.5000000   0.0000000), wk =
0.0200000
        k(   12) = (   0.5000000  -0.5000000   0.0000000), wk =
0.0000000
        k(   13) = (   0.1000000   0.1000000   0.0000000), wk =
0.0800000
        k(   14) = (   0.6000000   0.1000000   0.0000000), wk =
0.0000000
        k(   15) = (   0.1000000   0.2000000   0.0000000), wk =
0.0800000
        k(   16) = (   0.6000000   0.2000000   0.0000000), wk =
0.0000000
        k(   17) = (   0.1000000   0.3000000   0.0000000), wk =
0.0800000
        k(   18) = (   0.6000000   0.3000000   0.0000000), wk =
0.0000000
        k(   19) = (   0.1000000   0.4000000   0.0000000), wk =
0.0800000
        k(   20) = (   0.6000000   0.4000000   0.0000000), wk =
0.0000000
        k(   21) = (   0.1000000  -0.5000000   0.0000000), wk =
0.0400000
        k(   22) = (   0.6000000  -0.5000000   0.0000000), wk =
0.0000000
        k(   23) = (   0.2000000   0.2000000   0.0000000), wk =
0.0800000
        k(   24) = (   0.7000000   0.2000000   0.0000000), wk =
0.0000000
        k(   25) = (   0.2000000   0.3000000   0.0000000), wk =
0.0800000
        k(   26) = (   0.7000000   0.3000000   0.0000000), wk =
0.0000000
        k(   27) = (   0.2000000   0.4000000   0.0000000), wk =
0.0800000
        k(   28) = (   0.7000000   0.4000000   0.0000000), wk =
0.0000000
        k(   29) = (   0.2000000  -0.5000000   0.0000000), wk =
0.0400000
        k(   30) = (   0.7000000  -0.5000000   0.0000000), wk =
0.0000000
        k(   31) = (   0.3000000   0.3000000   0.0000000), wk =
0.0800000
        k(   32) = (   0.8000000   0.3000000   0.0000000), wk =
0.0000000
        k(   33) = (   0.3000000   0.4000000   0.0000000), wk =
0.0800000
        k(   34) = (   0.8000000   0.4000000   0.0000000), wk =
0.0000000
        k(   35) = (   0.3000000  -0.5000000   0.0000000), wk =
0.0400000
        k(   36) = (   0.8000000  -0.5000000   0.0000000), wk =
0.0000000
        k(   37) = (   0.4000000   0.4000000   0.0000000), wk =
0.0800000
        k(   38) = (   0.9000000   0.4000000   0.0000000), wk =
0.0000000
        k(   39) = (   0.4000000  -0.5000000   0.0000000), wk =
0.0400000
        k(   40) = (   0.9000000  -0.5000000   0.0000000), wk =
0.0000000
        k(   41) = (  -0.5000000  -0.5000000   0.0000000), wk =
0.0200000
        k(   42) = (   0.0000000  -0.5000000   0.0000000), wk =
0.0000000
        k(   43) = (   0.1000000   0.0000000   0.0000000), wk =
0.0400000
        k(   44) = (   0.6000000   0.0000000   0.0000000), wk =
0.0000000
        k(   45) = (   0.2000000   0.0000000   0.0000000), wk =
0.0400000
        k(   46) = (   0.7000000   0.0000000   0.0000000), wk =
0.0000000
        k(   47) = (   0.3000000   0.0000000   0.0000000), wk =
0.0400000
        k(   48) = (   0.8000000   0.0000000   0.0000000), wk =
0.0000000
        k(   49) = (   0.4000000   0.0000000   0.0000000), wk =
0.0400000
        k(   50) = (   0.9000000   0.0000000   0.0000000), wk =
0.0000000
        k(   51) = (  -0.5000000   0.0000000   0.0000000), wk =
0.0200000
        k(   52) = (   0.0000000   0.0000000   0.0000000), wk =
0.0000000
        k(   53) = (   0.2000000   0.1000000   0.0000000), wk =
0.0800000
        k(   54) = (   0.7000000   0.1000000   0.0000000), wk =
0.0000000
        k(   55) = (   0.3000000   0.1000000   0.0000000), wk =
0.0800000
        k(   56) = (   0.8000000   0.1000000   0.0000000), wk =
0.0000000
        k(   57) = (   0.4000000   0.1000000   0.0000000), wk =
0.0800000
        k(   58) = (   0.9000000   0.1000000   0.0000000), wk =
0.0000000
        k(   59) = (  -0.5000000   0.1000000   0.0000000), wk =
0.0400000
        k(   60) = (   0.0000000   0.1000000   0.0000000), wk =
0.0000000
        k(   61) = (   0.3000000   0.2000000   0.0000000), wk =
0.0800000
        k(   62) = (   0.8000000   0.2000000   0.0000000), wk =
0.0000000
        k(   63) = (   0.4000000   0.2000000   0.0000000), wk =
0.0800000
        k(   64) = (   0.9000000   0.2000000   0.0000000), wk =
0.0000000
        k(   65) = (  -0.5000000   0.2000000   0.0000000), wk =
0.0400000
        k(   66) = (   0.0000000   0.2000000   0.0000000), wk =
0.0000000
        k(   67) = (   0.4000000   0.3000000   0.0000000), wk =
0.0800000
        k(   68) = (   0.9000000   0.3000000   0.0000000), wk =
0.0000000
        k(   69) = (  -0.5000000   0.3000000   0.0000000), wk =
0.0400000
        k(   70) = (   0.0000000   0.3000000   0.0000000), wk =
0.0000000
        k(   71) = (  -0.5000000   0.4000000   0.0000000), wk =
0.0400000
        k(   72) = (   0.0000000   0.4000000   0.0000000), wk =
0.0000000

     pseudo 1 is Cu (US)    zval = 11.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code

     Using log mesh of   899 points

     The pseudopotential has  3 beta functions with:

                l(1) =   2
                l(2) =   2
                l(3) =   1

     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000
0.000
                                                             0.000
0.000

     pseudo 2 is O  (US)    zval =  6.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code

     Using log mesh of  1269 points

     The pseudopotential has  4 beta functions with:

                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1

     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000
0.000
                                                             0.000
0.000

     pseudo 3 is C  (US)    zval =  4.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code

     Using log mesh of  1425 points

     The pseudopotential has  4 beta functions with:

                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1

     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000
0.000
                                                             0.000
0.000

     Atomic displacements:
     There are  54 irreducible representations

     Representation     1      1 modes -  Done

     Representation     2      1 modes -  Done

     Representation     3      1 modes -  Done

     Representation     4      1 modes -  Done

     Representation     5      1 modes -  Done

     Representation     6      1 modes -  Done

     Representation     7      1 modes -  Done

     Representation     8      1 modes -  Done

     Representation     9      1 modes -  Done

     Representation    10      1 modes -  Done

     Representation    11      1 modes -  Done

     Representation    12      1 modes -  Done

     Representation    13      1 modes -  Done

     Representation    14      1 modes -  Done

     Representation    15      1 modes -  Done

     Representation    16      1 modes -  Done

     Representation    17      1 modes -  Done

     Representation    18      1 modes -  Done

     Representation    19      1 modes -  Done

     Representation    20      1 modes -  Done

     Representation    21      1 modes -  Done

     Representation    22      1 modes - To be done

     Representation    23      1 modes - To be done

     Representation    24      1 modes - To be done

     Representation    25      1 modes - To be done

     Representation    26      1 modes - To be done

     Representation    27      1 modes - To be done

     Representation    28      1 modes - To be done

     Representation    29      1 modes - To be done

     Representation    30      1 modes - To be done

     Representation    31      1 modes - To be done

     Representation    32      1 modes - To be done

     Representation    33      1 modes - To be done

     Representation    34      1 modes - To be done

     Representation    35      1 modes - To be done

     Representation    36      1 modes - To be done

     Representation    37      1 modes - To be done

     Representation    38      1 modes - To be done

     Representation    39      1 modes - To be done

     Representation    40      1 modes - To be done

     Representation    41      1 modes - To be done

     Representation    42      1 modes - To be done

     Representation    43      1 modes - To be done

     Representation    44      1 modes - To be done

     Representation    45      1 modes - To be done

     Representation    46      1 modes - To be done

     Representation    47      1 modes - To be done

     Representation    48      1 modes - To be done

     Representation    49      1 modes - To be done

     Representation    50      1 modes - To be done

     Representation    51      1 modes - To be done

     Representation    52      1 modes - To be done

     Representation    53      1 modes - To be done

     Representation    54      1 modes - To be done
     PHONON       :    42.45s CPU time


     Representation # 22 mode #  22

     Self-consistent Calculation

      iter #   2 total cpu time :   505.7 secs   av.it.:  14.7
      thresh= 0.151E-03 alpha_mix =  0.100 |ddv_scf|^2 =  0.437E-06

      iter #   3 total cpu time :   986.8 secs   av.it.:  15.7
      thresh= 0.661E-04 alpha_mix =  0.100 |ddv_scf|^2 =  0.532E-07
     kpoint   1 ibnd  87 linter: root not converged  NaN
     kpoint   2 ibnd  87 linter: root not converged  NaN
     kpoint   3 ibnd  88 linter: root not converged  NaN
     kpoint   4 ibnd  89 linter: root not converged  NaN
     kpoint   5 ibnd  90 linter: root not converged  NaN
     kpoint   6 ibnd  90 linter: root not converged  NaN
     kpoint   7 ibnd  87 linter: root not converged  NaN
     kpoint   8 ibnd  88 linter: root not converged  NaN
     kpoint   9 ibnd  89 linter: root not converged  NaN
     kpoint  10 ibnd  90 linter: root not converged  NaN
     kpoint  11 ibnd  90 linter: root not converged  NaN
     kpoint  12 ibnd  87 linter: root not converged  NaN
     kpoint  13 ibnd  89 linter: root not converged  NaN
     kpoint  14 ibnd  90 linter: root not converged  NaN
     kpoint  15 ibnd  90 linter: root not converged  NaN
     kpoint  16 ibnd  91 linter: root not converged  NaN
     kpoint  17 ibnd  90 linter: root not converged  NaN
     kpoint  18 ibnd  90 linter: root not converged  NaN
     kpoint  19 ibnd  93 linter: root not converged  NaN
     kpoint  20 ibnd  95 linter: root not converged  NaN
     kpoint  21 ibnd  95 linter: root not converged  NaN
     kpoint  22 ibnd  87 linter: root not converged  NaN
     kpoint  23 ibnd  88 linter: root not converged  NaN
     kpoint  24 ibnd  89 linter: root not converged  NaN
     kpoint  25 ibnd  90 linter: root not converged  NaN
     kpoint  26 ibnd  90 linter: root not converged  NaN
     kpoint  27 ibnd  88 linter: root not converged  NaN
     kpoint  28 ibnd  89 linter: root not converged  NaN
     kpoint  29 ibnd  90 linter: root not converged  NaN
     kpoint  30 ibnd  90 linter: root not converged  NaN
     kpoint  31 ibnd  89 linter: root not converged  NaN
     kpoint  32 ibnd  90 linter: root not converged  NaN
     kpoint  33 ibnd  90 linter: root not converged  NaN
     kpoint  34 ibnd  90 linter: root not converged  NaN
     kpoint  35 ibnd  90 linter: root not converged  NaN
     kpoint  36 ibnd  95 linter: root not converged  NaN

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from broyden : error #         1
     factorization
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...


------------------------------------------------------------------------
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