[Pw_forum] Problems with pwscf at FERMI (CINECA)

Pietro Bonfa' pietro.bonfa at fis.unipr.it
Wed Jun 12 15:24:22 CEST 2013


Dear All,

I have a problem running a simulation on the Fermi supercomputer hosted
at Cineca. The same input runs fine on my local cluster (not sure if the
scf loop will ever converge, the calculation exceeds the capabilities of
my local resources)

I get the following error when I add an interstitial hydrogen atom to my
system:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #      1000
     from  ylmr : error #      9216
     l > 25 or wrong number of Ylm required
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


I checked the md5 hash of the H pseudo and concluded that the UPF is not
corrupted.

I get the same error message both when using the version compiled by
cineca (5.0.1 (svn rev. 9278)) and my own verison (5.0.2 (svn rev. 9656)).

You can find the input and the output of the calculation in attachment.

Thanks in advances for your help,
Pietro



-- 
Pietro Bonfa' - PhD student
Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy
-------------- next part --------------
 &control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='BaGeCuOsqrt',
    tprnfor = true,
    tstress = true,
    pseudo_dir = '/gpfs/scratch/userexternal/pbonfa00/BaCuGeO/ppot/',
    outdir='/gpfs/scratch/userexternal/pbonfa00/BaCuGeO/tmp/'
 /
 &system
    ibrav = 6, 
    celldm(1) = 22.625184, 
    celldm(3) = 0.9095656,
    nat = 97,
    ntyp = 5,
    ecutwfc = 50.0,
    ecutrho = 300.0,
    smearing='mv',
    occupations='smearing',
    degauss=0.002,
    tot_charge=+1 
 /
 &electrons
    mixing_beta = 0.5,
    conv_thr =  1.0d-9,
    electron_maxstep=10
 /
 &ions
 /

ATOMIC_SPECIES
  Ba 137.3     Ba.pbe-spn-kjpaw_psl.0.2.3.UPF
  Ge  72.6     Ge.pbe-dn-kjpaw_psl.0.2.2.UPF
  Cu  63.5     Cu.pbe-dn-kjpaw_psl.0.2.UPF
  O   16.0     O.pbe-paw-largerc-gipaw-nh.UPF
  H    0.2     H.pbe-rrkjus.UPF

ATOMIC_POSITIONS crystal 
  Ba	0.0842	0.25	0.24635
  Ba	0.5842	0.75	0.24635
  Ba	0.75	0.4158	0.25365
  Ba	0.25	0.9158	0.25365
  Ba	0.4158	0.25	0.24635
  Ba	0.9158	0.75	0.24635
  Ba	0.75	0.0842	0.25365
  Ba	0.25	0.5842	0.25365
  Cu	0	0	0
  Cu	0.5	0.5	0
  Cu	0.5	0	0
  Cu	0	0.5	0
  Ge	0.8893	0.25	0.01195
  Ge	0.3893	0.75	0.01195
  Ge	0.25	0.1107	0.48805
  Ge	0.75	0.6107	0.48805
  Ge	0.6107	0.25	0.01195
  Ge	0.1107	0.75	0.01195
  Ge	0.25	0.3893	0.48805
  Ge	0.75	0.8893	0.48805
  O	0.75	0.25	0.078
  O	0.25	0.75	0.078
  O	0.25	0.25	0.422
  O	0.75	0.75	0.422
  O	0.884	0.25	0.3522
  O	0.384	0.75	0.3522
  O	0.25	0.116	0.1478
  O	0.75	0.616	0.1478
  O	0.616	0.25	0.3522
  O	0.116	0.75	0.3522
  O	0.25	0.384	0.1478
  O	0.75	0.884	0.1478
  O	0.9486	0.1328	0.08645
  O	0.4486	0.6328	0.08645
  O	0.1328	0.0514	0.41355
  O	0.6328	0.5514	0.41355
  O	0.5514	0.3672	0.08645
  O	0.0514	0.8672	0.08645
  O	0.3672	0.4486	0.41355
  O	0.8672	0.9486	0.41355
  O	0.1328	0.4486	0.41355
  O	0.6328	0.9486	0.41355
  O	0.5514	0.1328	0.08645
  O	0.0514	0.6328	0.08645
  O	0.3672	0.0514	0.41355
  O	0.8672	0.5514	0.41355
  O	0.9486	0.3672	0.08645
  O	0.4486	0.8672	0.08645
  Ba	0.0842	0.25	0.74635
  Ba	0.5842	0.75	0.74635
  Ba	0.75	0.4158	0.75365
  Ba	0.25	0.9158	0.75365
  Ba	0.4158	0.25	0.74635
  Ba	0.9158	0.75	0.74635
  Ba	0.75	0.0842	0.75365
  Ba	0.25	0.5842	0.75365
  Cu	0	0	0.5
  Cu	0.5	0.5	0.5
  Cu	0.5	0	0.5
  Cu	0	0.5	0.5
  Ge	0.8893	0.25	0.51195
  Ge	0.3893	0.75	0.51195
  Ge	0.25	0.1107	0.98805
  Ge	0.75	0.6107	0.98805
  Ge	0.6107	0.25	0.51195
  Ge	0.1107	0.75	0.51195
  Ge	0.25	0.3893	0.98805
  Ge	0.75	0.8893	0.98805
  O	0.75	0.25	0.578
  O	0.25	0.75	0.578
  O	0.25	0.25	0.922
  O	0.75	0.75	0.922
  O	0.884	0.25	0.8522
  O	0.384	0.75	0.8522
  O	0.25	0.116	0.6478
  O	0.75	0.616	0.6478
  O	0.616	0.25	0.8522
  O	0.116	0.75	0.8522
  O	0.25	0.384	0.6478
  O	0.75	0.884	0.6478
  O	0.9486	0.1328	0.58645
  O	0.4486	0.6328	0.58645
  O	0.1328	0.0514	0.91355
  O	0.6328	0.5514	0.91355
  O	0.5514	0.3672	0.58645
  O	0.0514	0.8672	0.58645
  O	0.3672	0.4486	0.91355
  O	0.8672	0.9486	0.91355
  O	0.1328	0.4486	0.91355
  O	0.6328	0.9486	0.91355
  O	0.5514	0.1328	0.58645
  O	0.0514	0.6328	0.58645
  O	0.3672	0.0514	0.91355
  O	0.8672	0.5514	0.91355
  O	0.9486	0.3672	0.58645
  O	0.4486	0.8672	0.58645
  H     0.25    0.25    0.08


K_POINTS automatic
 4 4 4 0 0 0
-------------- next part --------------

     Program PWSCF v.5.0.2 (svn rev. 9656) starts on 11Jun2013 at 18:15:24 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI & OpenMP), running on    2016 processor cores
     Number of MPI processes:              1008
     Threads/MPI process:                     2
     K-points division:     npool     =      18
     R & G space division:  proc/nbgrp/npool/nimage =      56

     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
     Reading input from /gpfs/scratch/userexternal/pbonfa00/BaCuGeO/202.bacugeo.in
Warning: card  &IONS ignored
Warning: card  / ignored
               file Ge.pbe-dn-kjpaw_psl.0.2.2.UPF: wavefunction(s)  4P 3D renormalized
               file Cu.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s)  4S 3D renormalized
               file O.pbe-paw-largerc-gipaw-nh.UPF: wavefunction(s)  Xn Xn renormalized
               file H.pbe-rrkjus.UPF: wavefunction(s)  1S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     custom distributed-memory algorithm (size of sub-group:  5*  5 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         218     145     39                16508     8967    1245
     Max         219     146     40                16513     8991    1248
     Sum       12225    8121   2185               924513   502989   69751
 


     bravais-lattice index     =            6
     lattice parameter (alat)  =      22.6252  a.u.
     unit-cell volume          =   10534.4141 (a.u.)^3
     number of atoms/cell      =           97
     number of atomic types    =            5
     number of electrons       =       808.00
     number of Kohn-Sham states=          485
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-09
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1 4 3 4 0)
     EXX-fraction              =        0.00

     celldm(1)=  22.625184  celldm(2)=   0.000000  celldm(3)=   0.909566
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   0.909566 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.099426 )  


     PseudoPot. # 1 for Ba read from file:
     /gpfs/scratch/userexternal/pbonfa00/BaCuGeO/ppot/Ba.pbe-spn-kjpaw_psl.0.2.3.UPF
     MD5 check sum: 7e908981ad1264085f5ad3edba47ade1
     Pseudo is Projector augmented-wave + core cor, Zval = 10.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9677
     Shape of augmentation charge: PSQ
     Using radial grid of 1251 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for Ge read from file:
     /gpfs/scratch/userexternal/pbonfa00/BaCuGeO/ppot/Ge.pbe-dn-kjpaw_psl.0.2.2.UPF
     MD5 check sum: 13499f2e915f3cd5d86c9a7baa434833
     Pseudo is Projector augmented-wave + core cor, Zval = 14.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9677
     Shape of augmentation charge: PSQ
     Using radial grid of 1207 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 3 for Cu read from file:
     /gpfs/scratch/userexternal/pbonfa00/BaCuGeO/ppot/Cu.pbe-dn-kjpaw_psl.0.2.UPF
     MD5 check sum: f89b56fda7fb0d564c9c9450d2294418
     Pseudo is Projector augmented-wave + core cor, Zval = 11.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9677
     Shape of augmentation charge: BESSEL
     Using radial grid of 1199 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 4 for O  read from file:
     /gpfs/scratch/userexternal/pbonfa00/BaCuGeO/ppot/O.pbe-paw-largerc-gipaw-nh.UPF
     MD5 check sum: 0e5ee217a6bb38de433fd47f31031cfc
     Pseudo is Projector augmented-wave + core cor, Zval =  6.0
     Generated using ATOMPAW code
     Shape of augmentation charge: BESSEL
     Using radial grid of 2342 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 5 for H  read from file:
     /gpfs/scratch/userexternal/pbonfa00/BaCuGeO/ppot/H.pbe-rrkjus.UPF
     MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1061 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Ba            10.00   137.30000     Ba( 1.00)
        Ge            14.00    72.60000     Ge( 1.00)
        Cu            11.00    63.50000     Cu( 1.00)
        O              6.00    16.00000     O ( 1.00)
        H              1.00     0.20000     H ( 1.00)

      4 Sym. Ops. (no inversion) found ( 3 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ba  tau(   1) = (   0.0842000   0.2500000   0.2240715  )
         2           Ba  tau(   2) = (   0.5842000   0.7500000   0.2240715  )
         3           Ba  tau(   3) = (   0.7500000   0.4158000   0.2307113  )
         4           Ba  tau(   4) = (   0.2500000   0.9158000   0.2307113  )
         5           Ba  tau(   5) = (   0.4158000   0.2500000   0.2240715  )
         6           Ba  tau(   6) = (   0.9158000   0.7500000   0.2240715  )
         7           Ba  tau(   7) = (   0.7500000   0.0842000   0.2307113  )
         8           Ba  tau(   8) = (   0.2500000   0.5842000   0.2307113  )
         9           Cu  tau(   9) = (   0.0000000   0.0000000   0.0000000  )
        10           Cu  tau(  10) = (   0.5000000   0.5000000   0.0000000  )
        11           Cu  tau(  11) = (   0.5000000   0.0000000   0.0000000  )
        12           Cu  tau(  12) = (   0.0000000   0.5000000   0.0000000  )
        13           Ge  tau(  13) = (   0.8893000   0.2500000   0.0108693  )
        14           Ge  tau(  14) = (   0.3893000   0.7500000   0.0108693  )
        15           Ge  tau(  15) = (   0.2500000   0.1107000   0.4439135  )
        16           Ge  tau(  16) = (   0.7500000   0.6107000   0.4439135  )
        17           Ge  tau(  17) = (   0.6107000   0.2500000   0.0108693  )
        18           Ge  tau(  18) = (   0.1107000   0.7500000   0.0108693  )
        19           Ge  tau(  19) = (   0.2500000   0.3893000   0.4439135  )
        20           Ge  tau(  20) = (   0.7500000   0.8893000   0.4439135  )
        21           O   tau(  21) = (   0.7500000   0.2500000   0.0709461  )
        22           O   tau(  22) = (   0.2500000   0.7500000   0.0709461  )
        23           O   tau(  23) = (   0.2500000   0.2500000   0.3838367  )
        24           O   tau(  24) = (   0.7500000   0.7500000   0.3838367  )
        25           O   tau(  25) = (   0.8840000   0.2500000   0.3203490  )
        26           O   tau(  26) = (   0.3840000   0.7500000   0.3203490  )
        27           O   tau(  27) = (   0.2500000   0.1160000   0.1344338  )
        28           O   tau(  28) = (   0.7500000   0.6160000   0.1344338  )
        29           O   tau(  29) = (   0.6160000   0.2500000   0.3203490  )
        30           O   tau(  30) = (   0.1160000   0.7500000   0.3203490  )
        31           O   tau(  31) = (   0.2500000   0.3840000   0.1344338  )
        32           O   tau(  32) = (   0.7500000   0.8840000   0.1344338  )
        33           O   tau(  33) = (   0.9486000   0.1328000   0.0786319  )
        34           O   tau(  34) = (   0.4486000   0.6328000   0.0786319  )
        35           O   tau(  35) = (   0.1328000   0.0514000   0.3761509  )
        36           O   tau(  36) = (   0.6328000   0.5514000   0.3761509  )
        37           O   tau(  37) = (   0.5514000   0.3672000   0.0786319  )
        38           O   tau(  38) = (   0.0514000   0.8672000   0.0786319  )
        39           O   tau(  39) = (   0.3672000   0.4486000   0.3761509  )
        40           O   tau(  40) = (   0.8672000   0.9486000   0.3761509  )
        41           O   tau(  41) = (   0.1328000   0.4486000   0.3761509  )
        42           O   tau(  42) = (   0.6328000   0.9486000   0.3761509  )
        43           O   tau(  43) = (   0.5514000   0.1328000   0.0786319  )
        44           O   tau(  44) = (   0.0514000   0.6328000   0.0786319  )
        45           O   tau(  45) = (   0.3672000   0.0514000   0.3761509  )
        46           O   tau(  46) = (   0.8672000   0.5514000   0.3761509  )
        47           O   tau(  47) = (   0.9486000   0.3672000   0.0786319  )
        48           O   tau(  48) = (   0.4486000   0.8672000   0.0786319  )
        49           Ba  tau(  49) = (   0.0842000   0.2500000   0.6788543  )
        50           Ba  tau(  50) = (   0.5842000   0.7500000   0.6788543  )
        51           Ba  tau(  51) = (   0.7500000   0.4158000   0.6854941  )
        52           Ba  tau(  52) = (   0.2500000   0.9158000   0.6854941  )
        53           Ba  tau(  53) = (   0.4158000   0.2500000   0.6788543  )
        54           Ba  tau(  54) = (   0.9158000   0.7500000   0.6788543  )
        55           Ba  tau(  55) = (   0.7500000   0.0842000   0.6854941  )
        56           Ba  tau(  56) = (   0.2500000   0.5842000   0.6854941  )
        57           Cu  tau(  57) = (   0.0000000   0.0000000   0.4547828  )
        58           Cu  tau(  58) = (   0.5000000   0.5000000   0.4547828  )
        59           Cu  tau(  59) = (   0.5000000   0.0000000   0.4547828  )
        60           Cu  tau(  60) = (   0.0000000   0.5000000   0.4547828  )
        61           Ge  tau(  61) = (   0.8893000   0.2500000   0.4656521  )
        62           Ge  tau(  62) = (   0.3893000   0.7500000   0.4656521  )
        63           Ge  tau(  63) = (   0.2500000   0.1107000   0.8986963  )
        64           Ge  tau(  64) = (   0.7500000   0.6107000   0.8986963  )
        65           Ge  tau(  65) = (   0.6107000   0.2500000   0.4656521  )
        66           Ge  tau(  66) = (   0.1107000   0.7500000   0.4656521  )
        67           Ge  tau(  67) = (   0.2500000   0.3893000   0.8986963  )
        68           Ge  tau(  68) = (   0.7500000   0.8893000   0.8986963  )
        69           O   tau(  69) = (   0.7500000   0.2500000   0.5257289  )
        70           O   tau(  70) = (   0.2500000   0.7500000   0.5257289  )
        71           O   tau(  71) = (   0.2500000   0.2500000   0.8386195  )
        72           O   tau(  72) = (   0.7500000   0.7500000   0.8386195  )
        73           O   tau(  73) = (   0.8840000   0.2500000   0.7751318  )
        74           O   tau(  74) = (   0.3840000   0.7500000   0.7751318  )
        75           O   tau(  75) = (   0.2500000   0.1160000   0.5892166  )
        76           O   tau(  76) = (   0.7500000   0.6160000   0.5892166  )
        77           O   tau(  77) = (   0.6160000   0.2500000   0.7751318  )
        78           O   tau(  78) = (   0.1160000   0.7500000   0.7751318  )
        79           O   tau(  79) = (   0.2500000   0.3840000   0.5892166  )
        80           O   tau(  80) = (   0.7500000   0.8840000   0.5892166  )
        81           O   tau(  81) = (   0.9486000   0.1328000   0.5334147  )
        82           O   tau(  82) = (   0.4486000   0.6328000   0.5334147  )
        83           O   tau(  83) = (   0.1328000   0.0514000   0.8309337  )
        84           O   tau(  84) = (   0.6328000   0.5514000   0.8309337  )
        85           O   tau(  85) = (   0.5514000   0.3672000   0.5334147  )
        86           O   tau(  86) = (   0.0514000   0.8672000   0.5334147  )
        87           O   tau(  87) = (   0.3672000   0.4486000   0.8309337  )
        88           O   tau(  88) = (   0.8672000   0.9486000   0.8309337  )
        89           O   tau(  89) = (   0.1328000   0.4486000   0.8309337  )
        90           O   tau(  90) = (   0.6328000   0.9486000   0.8309337  )
        91           O   tau(  91) = (   0.5514000   0.1328000   0.5334147  )
        92           O   tau(  92) = (   0.0514000   0.6328000   0.5334147  )
        93           O   tau(  93) = (   0.3672000   0.0514000   0.8309337  )
        94           O   tau(  94) = (   0.8672000   0.5514000   0.8309337  )
        95           O   tau(  95) = (   0.9486000   0.3672000   0.5334147  )
        96           O   tau(  96) = (   0.4486000   0.8672000   0.5334147  )
        97           H   tau(  97) = (   0.2500000   0.2500000   0.0727652  )

     number of k points=    27  Marzari-Vanderbilt smearing, width (Ry)=  0.0020
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0312500
        k(    2) = (   0.0000000   0.0000000   0.2748565), wk =   0.0625000
        k(    3) = (   0.0000000   0.0000000  -0.5497130), wk =   0.0312500
        k(    4) = (   0.0000000   0.2500000   0.0000000), wk =   0.0625000
        k(    5) = (   0.0000000   0.2500000   0.2748565), wk =   0.1250000
        k(    6) = (   0.0000000   0.2500000  -0.5497130), wk =   0.0625000
        k(    7) = (   0.0000000  -0.5000000   0.0000000), wk =   0.0312500
        k(    8) = (   0.0000000  -0.5000000   0.2748565), wk =   0.0625000
        k(    9) = (   0.0000000  -0.5000000  -0.5497130), wk =   0.0312500
        k(   10) = (   0.2500000   0.2500000   0.0000000), wk =   0.1250000
        k(   11) = (   0.2500000   0.2500000   0.2748565), wk =   0.2500000
        k(   12) = (   0.2500000   0.2500000  -0.5497130), wk =   0.1250000
        k(   13) = (   0.2500000  -0.5000000   0.0000000), wk =   0.0625000
        k(   14) = (   0.2500000  -0.5000000   0.2748565), wk =   0.1250000
        k(   15) = (   0.2500000  -0.5000000  -0.5497130), wk =   0.0625000
        k(   16) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.0312500
        k(   17) = (  -0.5000000  -0.5000000   0.2748565), wk =   0.0625000
        k(   18) = (  -0.5000000  -0.5000000  -0.5497130), wk =   0.0312500
        k(   19) = (   0.2500000   0.0000000   0.0000000), wk =   0.0625000
        k(   20) = (   0.2500000   0.0000000  -0.2748565), wk =   0.1250000
        k(   21) = (   0.2500000   0.0000000   0.5497130), wk =   0.0625000
        k(   22) = (  -0.5000000   0.0000000   0.0000000), wk =   0.0312500
        k(   23) = (  -0.5000000   0.0000000  -0.2748565), wk =   0.0625000
        k(   24) = (  -0.5000000   0.0000000   0.5497130), wk =   0.0312500
        k(   25) = (  -0.5000000   0.2500000   0.0000000), wk =   0.0625000
        k(   26) = (  -0.5000000   0.2500000  -0.2748565), wk =   0.1250000
        k(   27) = (  -0.5000000   0.2500000   0.5497130), wk =   0.0625000

     Dense  grid:   924513 G-vectors     FFT dimensions: ( 126, 126, 120)

     Smooth grid:   502989 G-vectors     FFT dimensions: ( 110, 110,  96)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         8.40 Mb     (   1135,  485)
        NL pseudopotentials            20.26 Mb     (   1135, 1170)
        Each V/rho on FFT grid          0.73 Mb     (  47628)
        Each G-vector array             0.13 Mb     (  16513)
        G-vector shells                 0.06 Mb     (   7909)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        33.60 Mb     (   1135, 1940)
        Each subspace H/S matrix        2.30 Mb     ( 388, 388)
        Each <psi_i|beta_j> matrix      8.66 Mb     (   1170,  485)
        Arrays for rho mixing           5.81 Mb     (  47628,   8)
2013-06-11 18:16:01.376 (WARN ) [0x40000ca9050] :301409:ibm.runjob.client.Job: terminated by signal 6
2013-06-11 18:16:01.376 (WARN ) [0x40000ca9050] :301409:ibm.runjob.client.Job: abnormal termination by signal 6 from rank 999
-------------- next part --------------

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #      1000
     from  ylmr : error #      9216
     l > 25 or wrong number of Ylm required
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



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