[Pw_forum] Recurring problem when starting "from_scratch" with pw.x

Alcantara Ortigoza, Marisol alcantar at phys.ksu.edu
Wed Apr 13 21:40:59 CEST 2005


Dear all, 

I am having problems when trying to do 'scf' calculations starting from
"scratch". Strangely, if I restart a calculation, either 'rx' or 'scf',
where the starting potential and wavefunctions are copied from old
files, then there is no problem. 

To test pw.x and to track the problem I tried to do a 'scf' using an old
input file (I know worked perfectly two weeks ago), I just change the
output directory. But again, it presents same error again and again.
These are input file, output file and error file:

Please let me know how to solve this problem.

Thank you very much

Marisol Alcantara Ortigoza.

=================================INPUT
FILE==============================================

 &control
    title = ' Cu 100 9 layers +  9 vacuum '
    calculation = 'scf'
    restart_mode = 'from_scratch',
    tprnfor = .TRUE.,
    prefix = 'cu100'
    pseudo_dir='/home/ac/akara/scratch/alcantara/ncu100gga/',
    outdir='/home/ac/akara/scratch/alcantara/test/'
 /
 &system
    ibrav= 0, celldm(1) = 6.9423,
    nat=9, ntyp=1,
    ecutwfc = 30.0,
    ecutrho = 360.0,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.05
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.1
    startingpot = 'atomic'
    startingwfc = 'atomic'
 /
ATOMIC_SPECIES
 Cu 63.546  Cu.pbe-d-rrkjus.UPF
ATOMIC_POSITIONS {alat}
Cu       0.000000000   0.000000000   0.008682351
Cu       0.000000000   0.500000000   0.494857015
Cu       0.000000000   0.000000000   0.998341606
Cu       0.000000000   0.500000000   1.499013527
Cu       0.000000000   0.000000000   2.000000000
Cu       0.000000000   0.500000000   2.500986473
Cu       0.000000000   0.000000000   3.001658394
Cu       0.000000000   0.500000000   3.505142985
Cu       0.000000000   0.000000000   3.991317649
K_POINTS {automatic}
 15 15 01 0 0 0
CELL_PARAMETERS {cubic}
  0.5 0.5 0.0
 -0.5 0.5 0.0
  0.0 0.0 8.0

========================================================================
==================

     Program PWSCF     v.2.1.2  starts ...
     Today is 12Apr2005 at 17: 3:55

     Parallel version (MPI)

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

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:
     ntypx =10   npk =40000  lmax = 3
     nchix = 6  ndmx = 2000  nbrx =14 nqfx = 8

     Planes per process (thick) : nr3 =360 npp =  23 ncplane =  900

     Planes per process (smooth): nr3s=200 npps=  13 ncplanes=  324

 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1     23     43   9635   13     14   1856    5    375
  2     23     43   9635   13     14   1850    4    336
  3     23     43   9637   13     14   1852    4    336
  4     23     43   9645   13     14   1858    4    336
  5     23     43   9635   13     14   1858    4    336
  6     23     43   9645   13     15   1857    4    336
  7     23     42   9624   13     15   1865    4    336
  8     23     42   9616   13     15   1845    4    334
  9     22     43   9637   12     15   1847    4    334
 10     22     42   9616   12     15   1865    5    375
 11     22     42   9616   12     15   1863    5    375
 12     22     42   9618   12     15   1863    5    373
 13     22     42   9618   12     15   1865    5    373
 14     22     42   9618   12     14   1858    4    332
 15     22     43   9667   12     14   1854    4    332
 16     22     43   9633   12     15   1841    4    328
  0    360    681 154095  200    233  29697   69   5547


     Title:
      Cu 100 9 layers +  9 vacuum


     bravais-lattice index     =            0
     lattice parameter (a_0)   =       6.9423  a.u.
     unit-cell volume          =    1338.3513 (a.u.)^3
     number of atoms/cell      =            9
     number of atomic types    =            1
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     360.0000  Ry
     convergence threshold     =      1.0E-08
     beta                      =       0.1000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     iswitch =  0

     celldm(1)=   6.942300  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  0.500000  0.500000  0.000000 )
               a(2) = ( -0.500000  0.500000  0.000000 )
               a(3) = (  0.000000  0.000000  8.000000 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  1.000000  0.000000 )
               b(2) = ( -1.000000  1.000000  0.000000 )
               b(3) = (  0.000000  0.000000  0.125000 )


     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

     atomic species   valence    mass     pseudopotential
        Cu            11.00    63.54600     Cu( 1.00)

     16 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Cu  tau(  1) = (   0.0000000   0.0000000
0.0086824  )
         2           Cu  tau(  2) = (   0.0000000   0.5000000
0.4948570  )
         3           Cu  tau(  3) = (   0.0000000   0.0000000
0.9983416  )
         4           Cu  tau(  4) = (   0.0000000   0.5000000
1.4990135  )
         5           Cu  tau(  5) = (   0.0000000   0.0000000
2.0000000  )
         6           Cu  tau(  6) = (   0.0000000   0.5000000
2.5009865  )
         7           Cu  tau(  7) = (   0.0000000   0.0000000
3.0016584  )
         8           Cu  tau(  8) = (   0.0000000   0.5000000
3.5051430  )
         9           Cu  tau(  9) = (   0.0000000   0.0000000
3.9913176  )

     number of k points=   36  gaussian broad. (ryd)=  0.0500     ngauss
=   1
                       cart. coord. in units 2pi/a_0
        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =
0.0088889
        k(   2) = (  -0.0666667   0.0666667   0.0000000), wk =
0.0355556
        k(   3) = (  -0.1333333   0.1333333   0.0000000), wk =
0.0355556
        k(   4) = (  -0.2000000   0.2000000   0.0000000), wk =
0.0355556
        k(   5) = (  -0.2666667   0.2666667   0.0000000), wk =
0.0355556
        k(   6) = (  -0.3333333   0.3333333   0.0000000), wk =
0.0355556
        k(   7) = (  -0.4000000   0.4000000   0.0000000), wk =
0.0355556
        k(   8) = (  -0.4666667   0.4666667   0.0000000), wk =
0.0355556
        k(   9) = (   0.0000000   0.1333333   0.0000000), wk =
0.0355556
        k(  10) = (  -0.0666667   0.2000000   0.0000000), wk =
0.0711111
        k(  11) = (  -0.1333333   0.2666667   0.0000000), wk =
0.0711111
        k(  12) = (  -0.2000000   0.3333333   0.0000000), wk =
0.0711111
        k(  13) = (  -0.2666667   0.4000000   0.0000000), wk =
0.0711111
        k(  14) = (  -0.3333333   0.4666667   0.0000000), wk =
0.0711111
        k(  15) = (  -0.4000000   0.5333333   0.0000000), wk =
0.0711111
        k(  16) = (   0.0000000   0.2666667   0.0000000), wk =
0.0355556
        k(  17) = (  -0.0666667   0.3333333   0.0000000), wk =
0.0711111
        k(  18) = (  -0.1333333   0.4000000   0.0000000), wk =
0.0711111
        k(  19) = (  -0.2000000   0.4666667   0.0000000), wk =
0.0711111
        k(  20) = (  -0.2666667   0.5333333   0.0000000), wk =
0.0711111
        k(  21) = (  -0.3333333   0.6000000   0.0000000), wk =
0.0711111
        k(  22) = (   0.0000000   0.4000000   0.0000000), wk =
0.0355556
        k(  23) = (  -0.0666667   0.4666667   0.0000000), wk =
0.0711111
        k(  24) = (  -0.1333333   0.5333333   0.0000000), wk =
0.0711111
        k(  25) = (  -0.2000000   0.6000000   0.0000000), wk =
0.0711111
        k(  26) = (  -0.2666667   0.6666667   0.0000000), wk =
0.0711111
        k(  27) = (   0.0000000   0.5333333   0.0000000), wk =
0.0355556
        k(  28) = (  -0.0666667   0.6000000   0.0000000), wk =
0.0711111
        k(  29) = (  -0.1333333   0.6666667   0.0000000), wk =
0.0711111
        k(  30) = (  -0.2000000   0.7333333   0.0000000), wk =
0.0711111
        k(  31) = (   0.0000000   0.6666667   0.0000000), wk =
0.0355556
        k(  32) = (  -0.0666667   0.7333333   0.0000000), wk =
0.0711111
        k(  33) = (  -0.1333333   0.8000000   0.0000000), wk =
0.0711111
        k(  34) = (   0.0000000   0.8000000   0.0000000), wk =
0.0355556
        k(  35) = (  -0.0666667   0.8666667   0.0000000), wk =
0.0711111
        k(  36) = (   0.0000000   0.9333333   0.0000000), wk =
0.0355556

     G cutoff =  439.4905  ( 154095 G-vectors)     FFT grid: ( 30,
30,360)
     G cutoff =  146.4968  (  29697 G-vectors)  smooth grid: ( 18,
18,200)

     nbndx  =   236  nbnd   =    59  natomwfc =    54  npwx   =     262
     nelec  =   99.00 nkb   =   117  ngl    =    2724

     Initial potential from superposition of free atoms

  Warning: negative or imaginary starting charge   -35.934602
0.000000  1
     Starting wfc are atomic +   5 random wfc

     total cpu time spent up to now is    179.81 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 ryd     beta=0.10
     Davidson diagonalization (with overlap)
   WARNING:    57 eigenvalues not converged
   WARNING:    56 eigenvalues not converged
   WARNING:    53 eigenvalues not converged
   WARNING:    48 eigenvalues not converged
   WARNING:    32 eigenvalues not converged
   WARNING:    25 eigenvalues not converged


 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...


 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...


 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

========================================================================
========================================= ERROR
FILE========================================================

[8] MPI Abort by user Aborting program !
[8] Aborting program!
[9] MPI Abort by user Aborting program !
[9] Aborting program!
[13] MPI Abort by user Aborting program !
[13] Aborting program!
[3] MPI Abort by user Aborting program !
[3] Aborting program!
[7] MPI Abort by user Aborting program !
[7] Aborting program!
[6] MPI Abort by user Aborting program !
[6] Aborting program!
[12] MPI Abort by user Aborting program !
[12] Aborting program!
[2] MPI Abort by user Aborting program !
[2] Aborting program!
[5] MPI Abort by user Aborting program !
[4] MPI Abort by user Aborting program !
[5] Aborting program!
[4] Aborting program!
[10] MPI Abort by user Aborting program !
[10] Aborting program!
[11] MPI Abort by user Aborting program !
[11] Aborting program!

========================================================================
==================




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