[Pw_forum] From davcio: error #10

Patrick Holvey pholvey at nd.edu
Thu Feb 18 17:28:38 CET 2010


Good morning everyone!  I'm new at this so I hope this posts properly.

I'm attempting to perform an SCF calculation on an Au slab with a single
polarized ion above it.  However, every instance crashes with the error from
davcio: error #10.  I've included both the input and output files below.
This error results from, according to what I've found in this forum results
from corrupted wavefiles?  I have all permissions necessary on this
environment and the disk is not dying, so those options are out.  Any help
in the matter would be greatly appreciated.

Many Thanks,

Patrick Holvey
University of Notre Dame

INPUT:
----------------------------------------------------------
 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/dscratch/pholvey/espresso/tmp3' ,
                  pseudo_dir = '/afs/
crc.nd.edu/group/gezelter/espresso/4.1.2/peudo' ,
                      prefix = 'AuSlab-li+-10.5' ,
                       nstep = 200 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                  wf_collect = .true. ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 30.0,
                   celldm(3) = 2.979,
                         nat = 13,
                        ntyp = 2,
                     ecutwfc = 30 ,
                     ecutrho = 300 ,
                  tot_charge = 1.000000,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.2,
   starting_magnetization(2) = 0.5,
   starting_magnetization(3) = 1.0,
 /
 &ELECTRONS
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.4D0 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
   Au  196.96569  Au.pbe-nd-rrkjus.UPF
   Li  6.941 Li.pbe-s-mt.UPF
ATOMIC_POSITIONS angstrom
Li       2.774511948   0.000118907   15.44640680    1   1   1
Au       2.775000000   1.602000000   0.000000000    0   0   0
Au       0.000000000   3.204000000   2.265000000    0   0   0
Au       0.000095442   0.000159091   4.946851613    0   0   0
Au       1.387000000   4.005000000   0.000000000    0   0   0
Au       1.387000000   0.801000000   2.265000000    0   0   0
Au      -1.387039610   2.402849200   4.946626283    0   0   0
Au      -1.387000000   4.005000000   0.000000000    0   0   0
Au       4.162000000   0.801000000   2.265000000    0   0   0
Au       1.387455156   2.402979759   4.946182797    0   0   0
Au       0.000000000   1.602000000   0.000000000    0   0   0
Au       2.775000000   3.204000000   2.265000000    0   0   0
Au       2.774511948   0.000118907   4.946406801    0   0   0
K_POINTS automatic
  4 4 1   1 1 1


OUTPUT:
-------------------------------------------------------------------
     Program PWSCF     v.4.1.2  starts ...
     Today is 15Feb2010 at 23:39:52

     Parallel version (MPI)

     Number of processors in use:      16
     R & G space division:  proc/pool =   16

     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

     Current dimensions of program pwscf are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
Warning: card  &IONS ignored
Warning: card                 ION_DYNAMICS = 'BFGS' , ignored
Warning: card  / ignored

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a parallel distributed memory algorithm will be used,
     eigenstates matrixes will be distributed block like on
     ortho sub-group =    4*   4 procs


     Planes per process (thick) : nr3 =500 npp =  32 ncplane =32400
     Planes per process (smooth): nr3s=320 npps=  20 ncplanes=11664

     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    32   1162   382028   20    465    96661    123    13177
        2    32   1163   382035   20    465    96645    123    13177
        3    32   1163   382035   20    465    96625    122    13172
        4    32   1163   382037   20    465    96639    122    13172
        5    31   1162   382022   20    465    96633    122    13172
        6    31   1162   382022   20    465    96641    122    13172
        7    31   1162   382022   20    465    96633    124    13176
        8    31   1162   382022   20    465    96643    124    13176
        9    31   1162   382022   20    465    96623    124    13176
       10    31   1162   382022   20    466    96666    123    13173
       11    31   1163   382035   20    466    96688    123    13173
       12    31   1163   382035   20    466    96694    123    13175
       13    31   1163   382035   20    466    96680    123    13175
       14    31   1163   382035   20    466    96662    124    13172
       15    31   1163   382035   20    466    96688    124    13172
       16    31   1163   382035   20    466    96684    123    13175
     tot    500  18601  6112477  320   7447  1546505   1969   210785



     bravais-lattice index     =            4
     lattice parameter (a_0)   =      30.0000  a.u.
     unit-cell volume          =   69657.0213 (a.u.)^3
     number of atoms/cell      =           13
     number of atomic types    =            2
     number of electrons       =       134.00
     number of Kohn-Sham states=           80
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.4000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PBE  PBE (1434)

     celldm(1)=  30.000000  celldm(2)=   0.000000  celldm(3)=   2.979000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )
               a(2) = ( -0.500000  0.866025  0.000000 )
               a(3) = (  0.000000  0.000000  2.979000 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.577350  0.000000 )
               b(2) = (  0.000000  1.154701  0.000000 )
               b(3) = (  0.000000  0.000000  0.335683 )


     PseudoPot. # 1 for Au read from file Au.pbe-nd-rrkjus.UPF
     Pseudo is Ultrasoft + core correction, Zval = 11.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1279 points,  3 beta functions with:
                l(1) =   2
                l(2) =   2
                l(3) =   1
     Q(r) pseudized with 0 coefficients


     PseudoPot. # 2 for Li read from file Li.pbe-s-mt.UPF
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  881 points,  1 beta functions with:
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        Au            11.00   196.96569     Au( 1.00)
        Li             3.00     6.94100     Li( 1.00)

     Starting magnetic structure
     atomic species   magnetization
        Au           0.200
        Li           0.500

     No symmetry!

   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Li  tau(  1) = (   0.1747689   0.0000075   0.9729826  )
         2           Au  tau(  2) = (   0.1747997   0.1009114   0.0000000  )
         3           Au  tau(  3) = (   0.0000000   0.2018228   0.1426743  )
         4           Au  tau(  4) = (   0.0000060   0.0000100   0.3116065  )
         5           Au  tau(  5) = (   0.0873683   0.2522784   0.0000000  )
         6           Au  tau(  6) = (   0.0873683   0.0504557   0.1426743  )
         7           Au  tau(  7) = (  -0.0873708   0.1513576   0.3115923  )
         8           Au  tau(  8) = (  -0.0873683   0.2522784   0.0000000  )
         9           Au  tau(  9) = (   0.2621680   0.0504557   0.1426743  )
        10           Au  tau( 10) = (   0.0873970   0.1513658   0.3115644  )
        11           Au  tau( 11) = (   0.0000000   0.1009114   0.0000000  )
        12           Au  tau( 12) = (   0.1747997   0.2018228   0.1426743  )
        13           Au  tau( 13) = (   0.1747689   0.0000075   0.3115785  )

     number of k points=   48  gaussian broad. (Ry)=  0.0200     ngauss =
1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.1250000   0.2165064  -0.1678416), wk =   0.0416667
        k(    2) = (   0.1250000   0.5051815  -0.1678416), wk =   0.0416667
        k(    3) = (   0.1250000  -0.3608439  -0.1678416), wk =   0.0416667
        k(    4) = (   0.1250000  -0.0721688  -0.1678416), wk =   0.0416667
        k(    5) = (   0.3750000   0.6495191  -0.1678416), wk =   0.0416667
        k(    6) = (   0.3750000  -0.2165064  -0.1678416), wk =   0.0416667
        k(    7) = (  -0.1250000   0.2165064   0.1678416), wk =   0.0416667
        k(    8) = (   0.2500000   0.0000000  -0.1678416), wk =   0.0416667
        k(    9) = (  -0.1250000   0.5051815   0.1678416), wk =   0.0416667
        k(   10) = (  -0.3750000   0.3608439  -0.1678416), wk =   0.0416667
        k(   11) = (   0.5000000   0.1443376  -0.1678416), wk =   0.0416667
        k(   12) = (  -0.3750000  -0.3608439   0.1678416), wk =   0.0416667
        k(   13) = (   0.5000000  -0.1443376   0.1678416), wk =   0.0416667
        k(   14) = (  -0.1250000  -0.3608439   0.1678416), wk =   0.0416667
        k(   15) = (   0.3750000  -0.0721688  -0.1678416), wk =   0.0416667
        k(   16) = (  -0.2500000  -0.2886751  -0.1678416), wk =   0.0416667
        k(   17) = (   0.3750000   0.0721688   0.1678416), wk =   0.0416667
        k(   18) = (  -0.2500000   0.2886751   0.1678416), wk =   0.0416667
        k(   19) = (  -0.1250000  -0.0721688   0.1678416), wk =   0.0416667
        k(   20) = (   0.0000000  -0.1443376  -0.1678416), wk =   0.0416667
        k(   21) = (  -0.3750000   0.6495191   0.1678416), wk =   0.0416667
        k(   22) = (   0.7500000   0.0000000  -0.1678416), wk =   0.0416667
        k(   23) = (  -0.3750000  -0.2165064   0.1678416), wk =   0.0416667
        k(   24) = (   0.0000000  -0.4330127  -0.1678416), wk =   0.0416667
        k(   25) = (   0.1250000   0.2165064  -0.1678416), wk =   0.0416667
        k(   26) = (   0.1250000   0.5051815  -0.1678416), wk =   0.0416667
        k(   27) = (   0.1250000  -0.3608439  -0.1678416), wk =   0.0416667
        k(   28) = (   0.1250000  -0.0721688  -0.1678416), wk =   0.0416667
        k(   29) = (   0.3750000   0.6495191  -0.1678416), wk =   0.0416667
        k(   30) = (   0.3750000  -0.2165064  -0.1678416), wk =   0.0416667
        k(   31) = (  -0.1250000   0.2165064   0.1678416), wk =   0.0416667
        k(   32) = (   0.2500000   0.0000000  -0.1678416), wk =   0.0416667
        k(   33) = (  -0.1250000   0.5051815   0.1678416), wk =   0.0416667
        k(   34) = (  -0.3750000   0.3608439  -0.1678416), wk =   0.0416667
        k(   35) = (   0.5000000   0.1443376  -0.1678416), wk =   0.0416667
        k(   36) = (  -0.3750000  -0.3608439   0.1678416), wk =   0.0416667
        k(   37) = (   0.5000000  -0.1443376   0.1678416), wk =   0.0416667
        k(   38) = (  -0.1250000  -0.3608439   0.1678416), wk =   0.0416667
        k(   39) = (   0.3750000  -0.0721688  -0.1678416), wk =   0.0416667
        k(   40) = (  -0.2500000  -0.2886751  -0.1678416), wk =   0.0416667
        k(   41) = (   0.3750000   0.0721688   0.1678416), wk =   0.0416667
        k(   42) = (  -0.2500000   0.2886751   0.1678416), wk =   0.0416667
        k(   43) = (  -0.1250000  -0.0721688   0.1678416), wk =   0.0416667
        k(   44) = (   0.0000000  -0.1443376  -0.1678416), wk =   0.0416667
        k(   45) = (  -0.3750000   0.6495191   0.1678416), wk =   0.0416667
        k(   46) = (   0.7500000   0.0000000  -0.1678416), wk =   0.0416667
        k(   47) = (  -0.3750000  -0.2165064   0.1678416), wk =   0.0416667
        k(   48) = (   0.0000000  -0.4330127  -0.1678416), wk =   0.0416667

     G cutoff = 6839.1799  (6112477 G-vectors)     FFT grid: (180,180,500)
     G cutoff = 2735.6720  (1546505 G-vectors)  smooth grid: (108,108,320)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        14.81 Mb     (  12134,  80)
        NL pseudopotentials            29.07 Mb     (  12134, 157)
        Each V/rho on FFT grid         31.64 Mb     (1036800,   2)
        Each G-vector array             2.91 Mb     ( 382028)
        G-vector shells                 1.02 Mb     ( 133817)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        59.25 Mb     (  12134, 320)
        Each subspace H/S matrix        1.56 Mb     (    320, 320)
        Each <psi_i|beta_j> matrix      0.19 Mb     (    157,  80)
        Arrays for rho mixing         126.56 Mb     (1036800,   8)

     Check: negative/imaginary core charge=   -0.000006    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.017143
     Check: negative starting charge=(component2):   -0.005642

     starting charge  134.96666, renormalised to  134.00000

     negative rho (up, down):  0.170E-01 0.560E-02
     Starting wfc are  113 atomic wfcs

     total cpu time spent up to now is    273.74 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.40
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     error while writing to file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
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