[Pw_forum] inconsistent number of sticks

[Bhagawan Sahu]

Hi Paolo,

Here is the input (as the number of atoms are about 400, I trimmed it at 
the atomic position list in order not to make the mail long) 

&control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='pwscf'
    pseudo_dir = '.',
    outdir='tmp/'
 /
 &system
    ibrav= 0, celldm(1)= 4.648728, nat= 388, ntyp= 3,
    ecutwfc =30.0, ecutrho =300.0
    occupations='smearing', smearing='methfessel-paxton', degauss=0.02
    nspin = 2,
    starting_magnetization(1)= 1,
    starting_magnetization(2)= -1,
    starting_magnetization(3)= 0.1,
    report=1
 /
 &electrons
    conv_thr =  1.0d-7
    mixing_beta = 0.1
 /
CELL_PARAMETERS {cubic}
           1            0            0
           0      5.42683            0
           0            0      87.2035
ATOMIC_SPECIES
 C1  12.0107  Cpw91.vdb
 C2  12.0107  Cpw91.vdb
  H  1.00794  Hpw91.vdb
ATOMIC_POSITIONS {crystal}
C1          0.5     0.124532   0.00505313
C2            0     0.124532   0.00836349
C1            0     0.124532    0.0149842
C2          0.5     0.124532    0.0182946
 ...........

and the output is

 Program PWSCF     v.3.2    starts ...
   0:     Today is  2Sep2007 at  9: 0: 5
   0:
   0:     Parallel version (MPI)
   0:
   0:     Number of processors in use:     200
   0:     K-points division:     npool     =   20
   0:     R & G space division:  proc/pool =   10
   0:
   0:     Ultrasoft (Vanderbilt) Pseudopotentials
   0:
   0:     Current dimensions of program pwscf are:
   0:
   0:     ntypx = 10   npk = 40000  lmax =  3
   0:     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8
   0:
   0:    ============================================================
   0:    |  pseudopotential report for atomic species:  1           |
   0:    |        pseudo potential version   7   3   6              |
   0:    ------------------------------------------------------------
   0:    |  C  (US d-loc)       PW91                 exchange-corr  |
   0:    |  z =   6.    zv( 1) =   4.    exfact =   4.00000         |
   0:    |  ifpcor =  0           atomic energy = -10.74612 Ry      |
   0:    |  index    orbital      occupation    energy              |
   0:    |    1        200           2.00       -1.01               |
   0:    |    2        210           2.00       -0.39               |
   0:    |  rinner =  0.6000  0.6000  0.6000                        |
   0:    |    new generation scheme:                                |
   0:    |    nbeta =  4     kkbeta =  569     rcloc =    1.5400    |
   0:    |    ibeta    l     epsilon   rcut                         |
   0:    |      1       0      -1.01   1.50                         |
   0:    |      2       0      -0.39   1.50                         |
   0:    |      3       1      -1.01   1.54                         |
   0:    |      4       1      -0.39   1.54                         |
   0:    ============================================================


   0:    ============================================================
   0:    |  pseudopotential report for atomic species:  2           |
   0:    |        pseudo potential version   7   3   6              |
   0:    ------------------------------------------------------------
   0:    |  C  (US d-loc)       PW91                 exchange-corr  |
   0:    |  z =   6.    zv( 2) =   4.    exfact =   4.00000         |
   0:    |  ifpcor =  0           atomic energy = -10.74612 Ry      |
   0:    |  index    orbital      occupation    energy              |
   0:    |    1        200           2.00       -1.01               |
   0:    |    2        210           2.00       -0.39               |
   0:    |  rinner =  0.6000  0.6000  0.6000                        |
   0:    |    new generation scheme:                                |
   0:    |    nbeta =  4     kkbeta =  569     rcloc =    1.5400    |
   0:    |    ibeta    l     epsilon   rcut                         |
   0:    |      1       0      -1.01   1.50                         |
   0:    |      2       0      -0.39   1.50                         |
   0:    |      3       1      -1.01   1.54                         |
   0:    |      4       1      -0.39   1.54                         |
   0:    ============================================================
   0:
   0:    ============================================================
   0:    |  pseudopotential report for atomic species:  3           |
   0:    |        pseudo potential version   7   3   6              |
   0:    ------------------------------------------------------------
   0:    |  hydrogen            PW91                 exchange-corr  |
   0:    |  z =   1.    zv( 3) =   1.    exfact =   4.00000         |
   0:    |  ifpcor =  0           atomic energy =  -0.92034 Ry      |
   0:    |  index    orbital      occupation    energy              |
   0:    |    1        100           1.00       -0.48               |
   0:    |  rinner =  0.7000                                        |
   0:    |    new generation scheme:                                |
   0:    |    nbeta =  2     kkbeta =  395     rcloc =    0.9000    |
   0:    |    ibeta    l     epsilon   rcut                         |
   0:    |      1       0      -0.48   0.90                         |
   0:    |      2       0       0.90   0.90                         |
   0:    ============================================================

   0:  *  1  *  11  /=  35
   0:  *  2  *  11  /=  35
   0:  *  3  *  11  /=  35
   0:  *  4  *  11  /=  35
   0:  *  5  *  11  /=  35
   0:  *  6  *  11  /=  35
   0:  *  7  *  11  /=  35
   0:  *  8  *  11  /=  35
   0:  *  9  *  11  /=  35
   0:  *  10  *  11  /=  34
   0:
   0: 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   0:     from  fft_dlay_set  : error #         7
   0:      inconsistent number of sticks
   0: 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


The job is run on the IBM-SP5 machine.

Bhagawan Sahu
Universityy of Texas at Austin
Austin TX 78758 USA



On Mon, 3 Sep 2007, Paolo Giannozzi wrote:

> 
> On Sep 3, 2007, at 6:31 , brsahu at physics.utexas.edu wrote:
> 
> >  I can provide the input if asked.
> 
> please provide the input AND the output
> 
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
> 
> 
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