[Pw_forum] Problems with pwscf at FERMI (CINECA)

Paolo Giannozzi paolo.giannozzi at uniud.it
Thu Jun 13 08:42:56 CEST 2013


Never mind, I found the PP files, they are readable.
I cannot reproduce your problem with the svn version
of QE I have compiled (the QE version installed on 
Fermi this morning is on strike for obscure reasons).

I suspect that there is something not working properly 
on that machine: I have heard and seen reports of other 
weird things happening. 

P.

On Wed, 2013-06-12 at 19:15 +0200, Pietro Bonfa' wrote:
> Dear prof. Giannozzi,
> 
> The pseudo is this one:
> 
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/H.pbe-rrkjus.UPF
> 
> [pbonfa00 at fen07 ppot]$ md5sum H.pbe-rrkjus.UPF
> 7cc9d459525c9a0585f487a71c3c9563  H.pbe-rrkjus.UPF
> 
> Btw, with the PAW pseudo in the PSL library (H.pbe-kjpaw_psl.0.1.UPF)
> the calculation runs smoothly.
> 
> Thanks in advances,
> Pietro Bonfa'
> 
> 
> 
> On 06/12/13 18:01, Paolo Giannozzi wrote:
> > Very strange. The number printed in the error message is 96^2,
> > so it looks like you have L in the augmentation function up to
> > 95, instead of 4 as expected. Could you please put a copy of your
> > UPF files somewhere on Fermi where they can be read by anybody?
> > 
> > P.
> > 
> > On Wed, 2013-06-12 at 15:24 +0200, Pietro Bonfa' wrote:
> >> 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
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> > 
> 
> 

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 
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     Program PWSCF v.5.0.2 (svn rev. 10309M) starts on 13Jun2013 at  8:26:52 

     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

     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
     Waiting for input...
     Reading input from standard input
Warning: card  &IONS ignored
Warning: card  / ignored

     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
               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:
     ELPA 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)

     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)

     Check: negative/imaginary core charge=   -0.000031    0.000000

     Initial potential from superposition of free atoms

     starting charge  808.61756, renormalised to  808.00000
     Starting wfc are  793 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is      117.5 secs

     per-process dynamical memory:   117.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.1

     total cpu time spent up to now is      221.6 secs

     total energy              =  -16055.32004725 Ry
     Harris-Foulkes estimate   =  -16078.64854865 Ry
     estimated scf accuracy    <      34.38757677 Ry

     iteration #  2     ecut=    50.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.26E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is      319.6 secs

     total energy              =  -16060.38939039 Ry
     Harris-Foulkes estimate   =  -16082.80635114 Ry
     estimated scf accuracy    <      54.14142054 Ry

     iteration #  3     ecut=    50.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  4.26E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is      417.4 secs

     total energy              =  -16066.73772069 Ry
     Harris-Foulkes estimate   =  -16073.75208857 Ry
     estimated scf accuracy    <      30.60040106 Ry

     iteration #  4     ecut=    50.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.79E-03,  avg # of iterations =  3.4

     total cpu time spent up to now is      489.9 secs

     total energy              =  -16070.96702460 Ry
     Harris-Foulkes estimate   =  -16072.18173637 Ry
     estimated scf accuracy    <       8.14978201 Ry

     iteration #  5     ecut=    50.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.01E-03,  avg # of iterations =  2.4

     total cpu time spent up to now is      563.1 secs

     total energy              =  -16070.78853219 Ry
     Harris-Foulkes estimate   =  -16071.33158261 Ry
     estimated scf accuracy    <       1.49079302 Ry

     Maximum CPU time exceeded

     max_seconds     =     500.00
     elapsed seconds =     539.83

     Writing output data file BaGeCuOsqrt.save
 
     init_run     :     94.06s CPU     94.06s WALL (       1 calls)
     electrons    :    458.77s CPU    458.77s WALL (       1 calls)

     Called by init_run:
     wfcinit      :     30.16s CPU     30.16s WALL (       1 calls)
     potinit      :     16.01s CPU     16.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :    348.69s CPU    348.69s WALL (       5 calls)
     sum_band     :     56.59s CPU     56.59s WALL (       5 calls)
     v_of_rho     :      2.27s CPU      2.27s WALL (       6 calls)
     newd         :     37.50s CPU     37.50s WALL (       6 calls)
     mix_rho      :      0.23s CPU      0.23s WALL (       5 calls)

     Called by c_bands:
     init_us_2    :      0.81s CPU      0.81s WALL (      22 calls)
     cegterg      :    323.32s CPU    323.32s WALL (      10 calls)

     Called by *egterg:
     h_psi        :    159.60s CPU    159.60s WALL (      51 calls)
     s_psi        :     26.11s CPU     26.11s WALL (      51 calls)
     g_psi        :      2.49s CPU      2.49s WALL (      39 calls)
     cdiaghg      :     87.53s CPU     87.53s WALL (      49 calls)

     Called by h_psi:
     add_vuspsi   :     27.32s CPU     27.32s WALL (      51 calls)

     General routines
     calbec       :     32.69s CPU     32.69s WALL (      61 calls)
     fft          :      2.24s CPU      2.24s WALL (      94 calls)
     ffts         :      0.07s CPU      0.07s WALL (      11 calls)
     fftw         :    114.11s CPU    114.09s WALL (   31860 calls)
     interpolate  :      0.25s CPU      0.25s WALL (      11 calls)
     davcio       :      0.23s CPU      0.23s WALL (      12 calls)
 
     Parallel routines
     fft_scatter  :     31.76s CPU     31.77s WALL (   31965 calls)
 
     PAW routines
     PAW_pot      :      2.67s CPU      2.67s WALL (       6 calls)
     PAW_symme    :      0.03s CPU      0.03s WALL (      11 calls)
 
     PWSCF        :  9m48.35s CPU     9m48.35s WALL

 
   This run was terminated on:   8:36:41  13Jun2013            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
2013-06-13 08:36:43.573 (WARN ) [0x40001059050] :305805:ibm.runjob.client.Job: normal termination with status 2 from rank 0
-------------- next part --------------
 &control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='BaGeCuOsqrt',
    tstress=.true.
    tprnfor=.true.
max_seconds=500
 /

 &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


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