
     Program PW4GWW v.4.3.2     starts on 16Sep2011 at 15:24:28 

     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), running on     2 processors
     R & G space division:  proc/pool =    2

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want

               file H.pz-vbc.UPF: wavefunction(s)  1S renormalized
 ATT1.1.1
 ATT1.1.2
 ATT1.1.3
 ATT1.1.4
 ATT1.1.5
 ATT1.1.6

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1434    1434    357                57654    57654    7179
     Max        1435    1435    360                57659    57659    7184
     Sum        2869    2869    717               115313   115313   14363
     Tot        1435    1435    359


     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     EXX fraction changed:   0.00
     EXX Screening parameter changed:    0.0000000
 nkstot= 1
 after first init
 after g stuff
 after wfc waves
 after davcio


     bravais-lattice index     =            1
     lattice parameter (alat)  =      15.0000  a.u.
     unit-cell volume          =    3375.0000 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            5
     kinetic-energy cutoff     =      40.0000  Ry
     charge density cutoff     =     160.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     celldm(1)=  15.000000  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 alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     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  1.000000 )  


     PseudoPot. # 1 for H  read from file:
     ./H.pz-vbc.UPF
     MD5 check sum: 90becb985b714f09656c73597998d266
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  131 points,  0 beta functions with: 

     PseudoPot. # 2 for C  read from file:
     ./C.pz-vbc.UPF
     MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  269 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00000     H ( 1.00)
        C              4.00    12.00000     C ( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (   0.0798803   0.0798803   0.0798803  )
         2           H   tau(   2) = (  -0.0798803  -0.0798803   0.0798803  )
         3           H   tau(   3) = (   0.0798803  -0.0798803  -0.0798803  )
         4           H   tau(   4) = (  -0.0798803   0.0798803  -0.0798803  )
         5           C   tau(   5) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    57657 G-vectors     FFT dimensions: (  64,  64,  64)

          k = 0.0000 0.0000 0.0000     band energies (ev):

   -16.6118  -9.1110  -9.1110  -9.1110  -0.5651

     highest occupied, lowest unoccupied level (ev):    -9.1110   -0.5651
 MAX_NGM: 3590 28830
 KS energy: 1 -16.612458104558677
 KS energy: 2 -9.111608390881141
 KS energy: 3 -9.111608391016569
 KS energy: 4 -9.111608391090758
 KS energy: 5 -0.5651693753102617
 Routine energies_xc : 1 -14.31029927641566
 Routine energies_xc : 2 -13.427202235642545
 Routine energies_xc : 3 -13.427202235993297
 Routine energies_xc : 4 -13.427202235772315
 Routine energies_xc : 5 -2.0960479151122957
 Routine energies_h : 1 67.23563581947754
 Routine energies_h : 2 61.094752506545284
 Routine energies_h : 3 61.094752508792766
 Routine energies_h : 4 61.094752507441406
 Routine energies_h : 5 4.9260709082213605
stop_clock: clock # 12 for        h_psi not running
 Transform to real wfcs
 MATRIX BIG1
 NRS 64 64 64
 NRXS 64 64 64
 Calculate grid
 MATRIX BIG2
 MATRIX IIW 1
 MATRIX JJW 1
 Calculate US
 Out of matrix_wannier_gamma_big
 LOCALIZING WANNIER FUNCTIONS: 212.29991707558295
 Spread 233.24633419566493 212.29991707558295 5 4
 Spread 234.8634536752529 233.24633419566493 5 4
 Spread 234.8646232632614 234.8634536752529 5 4
 Spread 234.86463119300876 234.8646232632614 5 4
 Spread 234.86463119688253 234.86463119300876 5 4
 Spread 234.86463119693542 234.86463119688253 5 4
 Center Wannier: 0.7945510000164457 0.7945509529358443 0.7945509529358443
 Center Wannier: 0.7945508943176969 14.205449042173475 14.205449042173475
 Center Wannier: 14.205449059102676 14.205449063312946 14.205449063312946
 Center Wannier: 14.205449048421887 0.7945509394245194 0.7945509394245194
 USE RESTART: 1
 Call initialize_fft_custom
 ATT1
 ATT2
 ATT1.0
 ATT1.1
 ATT1.2
 ATT1.3
 ATT1.1.1
 ATT1.1.2
 ATT1.1.3
 ATT1.1.4
 ATT1.1.5
 ATT1.1.6
 ATT1.3.1
 ATT1.5
 ATT1.6

     Planes per process (custom) : nr3t =  32 npp =   16 ncplane =  1024

     Proc/  planes cols     G    

        1    16    357     7179
        2    16    360     7184
     tot     32    717    14363

 ATT3
 ATT4
 Number of projected orthonormalized plane waves: 305
 FK state: 1 16384 3590 305
 FK GS 140
 FK state: 2 16384 3590 305
 FK GS 74
 FK state: 3 16384 3590 305
 FK GS 39
 FK state: 4 16384 3590 305
 FK GS 26
 Calculate FK matrix
 ATT1 279
 ATT2 279
 ATT3 279
 ATT4 279
 ATT5 279
 POLARIZABILITY eigen: 1 2.7548602709571997
 POLARIZABILITY eigen: 2 2.7566456570222195
 POLARIZABILITY eigen: 3 2.759885197491636
 POLARIZABILITY eigen: 4 3.0593021032510643
 POLARIZABILITY eigen: 5 3.0612483265937582
 POLARIZABILITY eigen: 6 3.0631616516434566
 POLARIZABILITY eigen: 7 3.521842954060495
 POLARIZABILITY eigen: 8 5.069714078148258
 POLARIZABILITY eigen: 9 5.072475185260758
 POLARIZABILITY eigen: 10 5.591566186360086
 POLARIZABILITY eigen: 11 5.8776025666501335
 POLARIZABILITY eigen: 12 5.882553592682455
 POLARIZABILITY eigen: 13 5.883106218240038
 POLARIZABILITY eigen: 14 6.721031134643045
 POLARIZABILITY eigen: 15 6.72491831484368
 POLARIZABILITY eigen: 16 6.728955809959694
 POLARIZABILITY eigen: 17 7.705671241891559
 POLARIZABILITY eigen: 18 7.707358993799592
 POLARIZABILITY eigen: 19 8.987550889624615
 POLARIZABILITY eigen: 20 9.446006130967866
 POLARIZABILITY eigen: 21 9.45278460069272
 POLARIZABILITY eigen: 22 9.459739266949885
 POLARIZABILITY eigen: 23 11.80639278796411
 POLARIZABILITY eigen: 24 11.811788123926434
 POLARIZABILITY eigen: 25 11.816259427824601
 POLARIZABILITY eigen: 26 15.262051658754341
 POLARIZABILITY eigen: 27 15.264487728822733
 POLARIZABILITY eigen: 28 15.266555489692806
 POLARIZABILITY eigen: 29 18.211632031111254
 POLARIZABILITY eigen: 30 22.995074344532238
 POLARIZABILITY eigen: 31 22.999376680718555
 POLARIZABILITY eigen: 32 23.001204744933457
 POLARIZABILITY eigen: 33 25.339181925892746
 POLARIZABILITY eigen: 34 25.34046836954088
 POLARIZABILITY eigen: 35 29.155812572512545
 POLARIZABILITY eigen: 36 29.162551535646305
 POLARIZABILITY eigen: 37 29.16902653810903
 POLARIZABILITY eigen: 38 32.81599012295253
 POLARIZABILITY eigen: 39 32.8177970151562
 POLARIZABILITY eigen: 40 32.82130231952408
 POLARIZABILITY eigen: 41 39.901509242398205
 POLARIZABILITY eigen: 42 39.90875835978045
 POLARIZABILITY eigen: 43 50.446579636890604
 POLARIZABILITY eigen: 44 50.454514892909245
 POLARIZABILITY eigen: 45 50.46247032916405
 POLARIZABILITY eigen: 46 51.608682895206954
 POLARIZABILITY eigen: 47 100.3827687763671
 POLARIZABILITY eigen: 48 100.38545650803488
 POLARIZABILITY eigen: 49 100.39512972523767
 POLARIZABILITY eigen: 50 155.73065220564922
 NGM MAX: 3590 28830
 Routine wannier_uterms : start
 NGM MAX: 3590 28830
 uterms iiw 1
 uterms jjw 1
 USE RESTART: 1 LANCZOS RESTART:0
 Routine pola_basis_lanczos
 ATT1
 ATT2
 ATT1.0
 ATT1.1
 ATT1.2
 ATT1.3
 ATT1.1.1
 ATT1.1.2
 ATT1.1.3
 ATT1.1.4
 ATT1.1.5
 ATT1.1.6
 ATT1.3.1
 ATT1.5
 ATT1.6

     Planes per process (custom) : nr3t =  32 npp =   16 ncplane =  1024

     Proc/  planes cols     G    

        1    16    357     7179
        2    16    360     7184
     tot     32    717    14363

 ATT3
 ATT4
 pola_basis update merge-split 1 1
 pola_basis update merge-split 2 1
 pola_basis update merge-split 3 3
 pola_basis update merge-split 4 3
 USE RESTART: 1 LANCZOS_RESTART:1
 EIGEN: 1 0.006445886408227394
 EIGEN: 50 53369.774892709924
 orthonormalize_two_manifolds: basis dimension: 86
 EIGEN: 1 0.0026621714995799317
 EIGEN: 50 38249.09073478801
 orthonormalize_two_manifolds: basis dimension: 115
 EIGEN: 1 0.0016581425556961827
 EIGEN: 50 27278.87726392915
 orthonormalize_two_manifolds: basis dimension: 137
 lanczos_state: 1 1
 lanczos_state: 1 1
 USE RESTART: 1 LANCZOS_RESTART:2
 Routine self_basis_lanczos
 ATT1
 ATT2
 ATT1.0
 ATT1.1
 ATT1.2
 ATT1.3
 ATT1.1.1
 ATT1.1.2
 ATT1.1.3
 ATT1.1.4
 ATT1.1.5
 ATT1.1.6
 ATT1.3.1
 ATT1.5
 ATT1.6

     Planes per process (custom) : nr3t =  32 npp =   16 ncplane =  1024

     Proc/  planes cols     G    

        1    16    357     7179
        2    16    360     7184
     tot     32    717    14363

 ATT3
 ATT4
 do merge split 1 1
 do merge split 2 1
 do merge split 3 3
 do merge split 4 3
 do merge split 5 5
 USE RESTART: 1 LANCZOS_RESTART:3
 EIGEN: 1 6.8975019676562E-13
 EIGEN: 50 2.956373994133227E-7
 orthonormalize_two_manifolds: basis dimension: 99
 EIGEN: 1 9.147885175697577E-14
 EIGEN: 50 5.739285214937278E-8
 orthonormalize_two_manifolds: basis dimension: 145
 EIGEN: 1 2.173527214610195E-14
 EIGEN: 50 2.1157371170768474E-8
 orthonormalize_two_manifolds: basis dimension: 179
 EIGEN: 1 2.714282167662945E-13
 EIGEN: 50 6.563138828937006E-8
 orthonormalize_two_manifolds: basis dimension: 221
 lanczos_state: 1 1
 lanczos_state: 1 1
 Total number of s vectors: 221
 USE RESTART: 4 LANCZOS_RESTART /=3
 Exchange energy 1 1 -1.6915500334996363
 Exchange energy 2 1 -1.3772671108061427
 Exchange energy 3 1 -1.377267110841976
 Exchange energy 4 1 -1.3772671108166437
 Exchange energy 5 1 -0.04633261007090452
 USE RESTART: 5 LANCZOS_RESTART /=3
 USE RESTART: 6 LANCZOS_RESTART /=3
 PW4GWW COMPLETED
