[Pw_forum] negative phonon frequencies for 1-D system

Ankit ankitjain.me.iitk at gmail.com
Sat Apr 12 05:34:38 CEST 2014


Hello all,

I am trying to calculate phonon dispersion for 1-D chain of polymer 
(insulator) system and I am getting some negative frequencies. The 
non-negative frequencies are for q-points close to gamma point, so I am 
guessing its not a "asr" issue. I am not sure sure what is going wrong. 
I have reduced my tr2_ph to a very small value, and my structure looks 
relaxed. I am wondering if someone can throw some insight on what I am 
doing wrong here.

I am attaching my pw.in, pw.out, ph.in and ph.out file.
Please note that I am using small amount of broadening to speed up the 
convergence.

Thanks in advance.

Ankit Jain,
PhD candidate
IIT Indore,
Indore,
India
-------------- next part --------------

     Program PHONON v.5.0.2 (svn rev. 9392) starts on 11Apr2014 at 23:12:58 

     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    32 processors
     R & G space division:  proc/nbgrp/npool/nimage =      32

     Ultrasoft (Vanderbilt) Pseudopotentials

   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
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         811     811    230                16400    16400    2477
     Max         813     813    232                16401    16401    2478
     Sum       26003   26003   7389               524829   524829   79285
 


     Dynamical matrices for ( 1, 1, 6)  uniform grid of q-points
     (   4q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2   0.000000000   0.000000000   0.169528822
       3   0.000000000   0.000000000   0.339057644
       4   0.000000000   0.000000000  -0.508586465

     Calculation of q =    0.0000000   0.0000000   0.0000000

                                                                                

     bravais-lattice index     =            0
     lattice parameter (alat)  =       4.8377  a.u.
     unit-cell volume          =    3884.9939 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            2
     kinetic-energy cut-off    =     100.0000  Ry
     charge density cut-off    =     400.0000  Ry
     convergence threshold     =      1.0E-14
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00


     celldm(1)=    4.83770  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  7.2350  0.0000  0.0000 )  
               a(2) = (  0.0000  4.8243  0.0000 )  
               a(3) = (  0.0000  0.0000  0.9831 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.1382  0.0000  0.0000 )  
               b(2) = (  0.0000  0.2073  0.0000 )  
               b(3) = (  0.0000  0.0000  1.0172 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (alat units)
        1        CA  12.0107   tau( 1) = (    0.67105    0.66009    0.00000  )
        2        HA   1.0079   tau( 2) = (    1.09418    0.57268    0.00000  )
        3        HA   1.0079   tau( 3) = (    0.64332    1.09125    0.00000  )
        4        CA  12.0107   tau( 4) = (    0.42866    0.44935    0.49156  )
        5        HA   1.0079   tau( 5) = (    0.00554    0.53674    0.49156  )
        6        HA   1.0079   tau( 6) = (    0.45641    0.01818    0.49156  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )
 
      3 Sym.Ops. (with q -> -q+G )


     G cutoff =  237.1254  (  16401 G-vectors)     FFT grid: (225,150, 32)

     number of k points=     4  gaussian smearing, width (Ry)=  0.0200

     PseudoPot. # 1 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

     PseudoPot. # 2 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: 


     Atomic displacements:
     There are  18 irreducible representations

     Representation     1      1 modes -A'  To be done

     Representation     2      1 modes -A'  To be done

     Representation     3      1 modes -A'  To be done

     Representation     4      1 modes -A'  To be done

     Representation     5      1 modes -A'  To be done

     Representation     6      1 modes -A'  To be done

     Representation     7      1 modes -A'  To be done

     Representation     8      1 modes -A'  To be done

     Representation     9      1 modes -A'  To be done

     Representation    10      1 modes -A'  To be done

     Representation    11      1 modes -A'  To be done

     Representation    12      1 modes -A'  To be done

     Representation    13      1 modes -A''  To be done

     Representation    14      1 modes -A''  To be done

     Representation    15      1 modes -A''  To be done

     Representation    16      1 modes -A''  To be done

     Representation    17      1 modes -A''  To be done

     Representation    18      1 modes -A''  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :     1.36s CPU         1.46s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.6117E+17     0.2980E-07

      iter #   1 total cpu time :     3.9 secs   av.it.:   6.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.101E-06
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.2104E+15     0.1490E-07

      iter #   2 total cpu time :     6.9 secs   av.it.:  12.2
      thresh= 0.318E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.505E-07
 
     Pert. #  1: Fermi energy shift (Ry) =     0.7079E+14    -0.5960E-07

      iter #   3 total cpu time :     9.8 secs   av.it.:  11.2
      thresh= 0.225E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.620E-10
 
     Pert. #  1: Fermi energy shift (Ry) =     0.8184E+13     0.4657E-09

      iter #   4 total cpu time :    12.9 secs   av.it.:  12.5
      thresh= 0.787E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.395E-11
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.3696E+13    -0.2980E-07

      iter #   5 total cpu time :    16.0 secs   av.it.:  12.8
      thresh= 0.199E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.539E-13
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.2698E+12    -0.2980E-07

      iter #   6 total cpu time :    19.0 secs   av.it.:  12.2
      thresh= 0.232E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.151E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     0.3996E+18     0.3815E-05

      iter #   1 total cpu time :    21.5 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.105E-06
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.1188E+15    -0.1907E-05

      iter #   2 total cpu time :    24.6 secs   av.it.:  13.0
      thresh= 0.325E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.496E-07
 
     Pert. #  1: Fermi energy shift (Ry) =     0.1657E+15     0.9537E-06

      iter #   3 total cpu time :    27.6 secs   av.it.:  12.0
      thresh= 0.223E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.447E-10
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.1076E+14     0.9537E-06

      iter #   4 total cpu time :    30.9 secs   av.it.:  13.0
      thresh= 0.668E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.113E-10
 
     Pert. #  1: Fermi energy shift (Ry) =     0.2993E+13     0.9537E-06

      iter #   5 total cpu time :    34.0 secs   av.it.:  12.8
      thresh= 0.337E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.261E-12
 
     Pert. #  1: Fermi energy shift (Ry) =     0.5094E+12     0.9537E-06

      iter #   6 total cpu time :    37.1 secs   av.it.:  12.2
      thresh= 0.511E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.110E-13
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.2148E+12     0.9537E-06

      iter #   7 total cpu time :    40.2 secs   av.it.:  13.0
      thresh= 0.105E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.242E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     0.2582E+18     0.4768E-06

      iter #   1 total cpu time :    42.5 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.448E-08
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.6597E+13    -0.4768E-06

      iter #   2 total cpu time :    45.7 secs   av.it.:  13.0
      thresh= 0.670E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.145E-08
 
     Pert. #  1: Fermi energy shift (Ry) =     0.5291E+14     0.8941E-07

      iter #   3 total cpu time :    48.7 secs   av.it.:  12.2
      thresh= 0.381E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.404E-10
 
     Pert. #  1: Fermi energy shift (Ry) =     0.4054E+13    -0.2794E-08

      iter #   4 total cpu time :    51.7 secs   av.it.:  12.0
      thresh= 0.635E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.103E-11
 
     Pert. #  1: Fermi energy shift (Ry) =     0.3950E+12    -0.9313E-09

      iter #   5 total cpu time :    54.7 secs   av.it.:  12.0
      thresh= 0.101E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.447E-13
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.3128E+12    -0.6985E-09

      iter #   6 total cpu time :    57.7 secs   av.it.:  12.0
      thresh= 0.211E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.152E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  4 mode #   4

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.2589E+18     0.0000E+00

      iter #   1 total cpu time :    60.0 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.413E-08
 
     Pert. #  1: Fermi energy shift (Ry) =     0.9637E+14     0.0000E+00

      iter #   2 total cpu time :    63.2 secs   av.it.:  13.0
      thresh= 0.642E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.187E-08
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.3540E+14     0.0000E+00

      iter #   3 total cpu time :    66.2 secs   av.it.:  12.5
      thresh= 0.433E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.804E-11
 
     Pert. #  1: Fermi energy shift (Ry) =     0.4428E+13     0.0000E+00

      iter #   4 total cpu time :    69.3 secs   av.it.:  13.0
      thresh= 0.283E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.744E-12
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.7186E+12     0.0000E+00

      iter #   5 total cpu time :    72.4 secs   av.it.:  12.2
      thresh= 0.863E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.303E-13
 
     Pert. #  1: Fermi energy shift (Ry) =     0.5757E+11     0.0000E+00

      iter #   6 total cpu time :    75.6 secs   av.it.:  12.2
      thresh= 0.174E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.200E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  5 mode #   5

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     0.2646E+18    -0.4768E-06

      iter #   1 total cpu time :    77.9 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.428E-08
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.7684E+14     0.4768E-06

      iter #   2 total cpu time :    81.0 secs   av.it.:  13.0
      thresh= 0.655E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.179E-08
 
     Pert. #  1: Fermi energy shift (Ry) =     0.1688E+14    -0.1490E-07

      iter #   3 total cpu time :    84.1 secs   av.it.:  12.5
      thresh= 0.423E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.656E-11
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.4452E+13     0.5960E-07

      iter #   4 total cpu time :    87.2 secs   av.it.:  13.0
      thresh= 0.256E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.753E-12
 
     Pert. #  1: Fermi energy shift (Ry) =     0.5706E+12     0.2980E-07

      iter #   5 total cpu time :    90.3 secs   av.it.:  12.8
      thresh= 0.868E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.191E-13
 
     Pert. #  1: Fermi energy shift (Ry) =     0.7297E+11     0.2980E-07

      iter #   6 total cpu time :    93.4 secs   av.it.:  12.5
      thresh= 0.138E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.677E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  6 mode #   6

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.2438E+18     0.4768E-06

      iter #   1 total cpu time :    95.7 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.479E-08
 
     Pert. #  1: Fermi energy shift (Ry) =     0.9915E+14    -0.4768E-06

      iter #   2 total cpu time :    98.8 secs   av.it.:  13.0
      thresh= 0.692E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.168E-08
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.6528E+14     0.5960E-07

      iter #   3 total cpu time :   101.9 secs   av.it.:  12.5
      thresh= 0.410E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.376E-10
 
     Pert. #  1: Fermi energy shift (Ry) =     0.3594E+13     0.1490E-07

      iter #   4 total cpu time :   104.9 secs   av.it.:  12.0
      thresh= 0.613E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.109E-11
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.3536E+12     0.1490E-07

      iter #   5 total cpu time :   108.0 secs   av.it.:  12.2
      thresh= 0.104E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.645E-13
 
     Pert. #  1: Fermi energy shift (Ry) =     0.3175E+12     0.1490E-07

      iter #   6 total cpu time :   111.1 secs   av.it.:  12.0
      thresh= 0.254E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.686E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  7 mode #   7

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     0.2549E+18     0.9537E-06

      iter #   1 total cpu time :   113.3 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.294E-08
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.5118E+14    -0.7153E-06

      iter #   2 total cpu time :   116.5 secs   av.it.:  13.0
      thresh= 0.543E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.101E-08
 
     Pert. #  1: Fermi energy shift (Ry) =     0.6449E+13     0.3576E-06

      iter #   3 total cpu time :   119.7 secs   av.it.:  12.5
      thresh= 0.317E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.685E-11
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.4997E+13     0.2384E-06

      iter #   4 total cpu time :   122.8 secs   av.it.:  13.0
      thresh= 0.262E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.836E-12
 
     Pert. #  1: Fermi energy shift (Ry) =     0.5983E+12     0.2384E-06

      iter #   5 total cpu time :   125.9 secs   av.it.:  12.8
      thresh= 0.914E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.158E-13
 
     Pert. #  1: Fermi energy shift (Ry) =     0.1211E+12     0.2384E-06

      iter #   6 total cpu time :   129.1 secs   av.it.:  13.0
      thresh= 0.126E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.129E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  8 mode #   8

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     0.3203E+18     0.2384E-06

      iter #   1 total cpu time :   131.3 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.388E-08
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.5431E+14     0.2980E-07

      iter #   2 total cpu time :   134.4 secs   av.it.:  13.0
      thresh= 0.623E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.136E-08
 
     Pert. #  1: Fermi energy shift (Ry) =     0.1956E+14     0.1192E-06

      iter #   3 total cpu time :   137.5 secs   av.it.:  12.2
      thresh= 0.368E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.140E-10
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.2094E+13     0.1192E-06

      iter #   4 total cpu time :   140.5 secs   av.it.:  12.0
      thresh= 0.374E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.113E-11
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.6375E+11     0.1192E-06

      iter #   5 total cpu time :   143.5 secs   av.it.:  12.2
      thresh= 0.106E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.305E-13
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.3058E+12     0.1192E-06

      iter #   6 total cpu time :   146.7 secs   av.it.:  12.5
      thresh= 0.175E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.669E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  9 mode #   9

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.3892E+18    -0.3815E-05

      iter #   1 total cpu time :   149.2 secs   av.it.:   6.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.849E-07
 
     Pert. #  1: Fermi energy shift (Ry) =     0.7013E+14     0.1907E-05

      iter #   2 total cpu time :   152.3 secs   av.it.:  12.5
      thresh= 0.291E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.368E-07
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.1492E+15    -0.9537E-06

      iter #   3 total cpu time :   155.3 secs   av.it.:  12.2
      thresh= 0.192E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.538E-10
 
     Pert. #  1: Fermi energy shift (Ry) =     0.6304E+13    -0.9537E-06

      iter #   4 total cpu time :   158.4 secs   av.it.:  13.0
      thresh= 0.733E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.807E-11
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.1058E+13    -0.9537E-06

      iter #   5 total cpu time :   161.5 secs   av.it.:  12.8
      thresh= 0.284E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.100E-12
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.8876E+12    -0.9537E-06

      iter #   6 total cpu time :   164.7 secs   av.it.:  12.5
      thresh= 0.317E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.130E-13
 
     Pert. #  1: Fermi energy shift (Ry) =     0.8571E+11    -0.9537E-06

      iter #   7 total cpu time :   167.8 secs   av.it.:  13.0
      thresh= 0.114E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.281E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 10 mode #  10

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.4503E+17    -0.2384E-06

      iter #   1 total cpu time :   170.1 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.263E-08
 
     Pert. #  1: Fermi energy shift (Ry) =     0.8655E+12     0.2384E-06

      iter #   2 total cpu time :   173.1 secs   av.it.:  12.8
      thresh= 0.513E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.773E-09
 
     Pert. #  1: Fermi energy shift (Ry) =     0.1026E+14    -0.5960E-07

      iter #   3 total cpu time :   176.2 secs   av.it.:  12.0
      thresh= 0.278E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.525E-11
 
     Pert. #  1: Fermi energy shift (Ry) =     0.3987E+13    -0.2980E-07

      iter #   4 total cpu time :   179.4 secs   av.it.:  13.2
      thresh= 0.229E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.425E-12
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.9135E+12    -0.2980E-07

      iter #   5 total cpu time :   182.6 secs   av.it.:  13.0
      thresh= 0.652E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.350E-13
 
     Pert. #  1: Fermi energy shift (Ry) =     0.3081E+12    -0.2980E-07

      iter #   6 total cpu time :   185.7 secs   av.it.:  13.0
      thresh= 0.187E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.283E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 11 mode #  11

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.3081E+18     0.2384E-06

      iter #   1 total cpu time :   188.0 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.371E-08
 
     Pert. #  1: Fermi energy shift (Ry) =     0.1376E+14    -0.2384E-06

      iter #   2 total cpu time :   191.1 secs   av.it.:  13.0
      thresh= 0.609E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.143E-08
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.3977E+14     0.5960E-07

      iter #   3 total cpu time :   194.2 secs   av.it.:  12.2
      thresh= 0.378E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.189E-10
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.8840E+12     0.5960E-07

      iter #   4 total cpu time :   197.2 secs   av.it.:  12.0
      thresh= 0.435E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.117E-11
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.1266E+12     0.5960E-07

      iter #   5 total cpu time :   200.2 secs   av.it.:  12.0
      thresh= 0.108E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.414E-13
 
     Pert. #  1: Fermi energy shift (Ry) =     0.1561E+12     0.5960E-07

      iter #   6 total cpu time :   203.2 secs   av.it.:  11.8
      thresh= 0.204E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.649E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 12 mode #  12

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.1195E+18    -0.1907E-05

      iter #   1 total cpu time :   205.7 secs   av.it.:   6.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.809E-07
 
     Pert. #  1: Fermi energy shift (Ry) =     0.1239E+15     0.9537E-06

      iter #   2 total cpu time :   208.9 secs   av.it.:  12.5
      thresh= 0.284E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.377E-07
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.2744E+14    -0.4768E-06

      iter #   3 total cpu time :   211.9 secs   av.it.:  11.8
      thresh= 0.194E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.360E-10
 
     Pert. #  1: Fermi energy shift (Ry) =     0.9662E+13    -0.4768E-06

      iter #   4 total cpu time :   215.0 secs   av.it.:  13.0
      thresh= 0.600E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.309E-11
 
     Pert. #  1: Fermi energy shift (Ry) =    -0.2808E+13    -0.4768E-06

      iter #   5 total cpu time :   218.2 secs   av.it.:  13.0
      thresh= 0.176E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.279E-12
 
     Pert. #  1: Fermi energy shift (Ry) =     0.3450E+12    -0.4768E-06

      iter #   6 total cpu time :   221.3 secs   av.it.:  12.5
      thresh= 0.528E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.565E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 13 mode #  13

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   1 total cpu time :   223.7 secs   av.it.:   5.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.184E-08
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   2 total cpu time :   226.8 secs   av.it.:  12.5
      thresh= 0.429E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.584E-11
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   3 total cpu time :   229.8 secs   av.it.:  12.2
      thresh= 0.242E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.150E-12
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   4 total cpu time :   232.8 secs   av.it.:  12.0
      thresh= 0.387E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.426E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 14 mode #  14

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   1 total cpu time :   235.0 secs   av.it.:   3.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.576E-10
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   2 total cpu time :   238.1 secs   av.it.:  13.0
      thresh= 0.759E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.106E-11
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   3 total cpu time :   241.3 secs   av.it.:  13.5
      thresh= 0.103E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.314E-13
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   4 total cpu time :   244.5 secs   av.it.:  13.8
      thresh= 0.177E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.344E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 15 mode #  15

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   1 total cpu time :   246.7 secs   av.it.:   3.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.576E-10
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   2 total cpu time :   249.9 secs   av.it.:  13.0
      thresh= 0.759E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.105E-11
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   3 total cpu time :   253.1 secs   av.it.:  13.5
      thresh= 0.102E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.309E-13
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   4 total cpu time :   256.4 secs   av.it.:  13.8
      thresh= 0.176E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.339E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 16 mode #  16

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   1 total cpu time :   258.6 secs   av.it.:   3.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.576E-10
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   2 total cpu time :   261.8 secs   av.it.:  13.0
      thresh= 0.759E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.105E-11
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   3 total cpu time :   265.0 secs   av.it.:  13.5
      thresh= 0.102E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.309E-13
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   4 total cpu time :   268.1 secs   av.it.:  13.8
      thresh= 0.176E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.339E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 17 mode #  17

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   1 total cpu time :   270.6 secs   av.it.:   5.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.184E-08
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   2 total cpu time :   273.6 secs   av.it.:  12.5
      thresh= 0.429E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.584E-11
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   3 total cpu time :   276.7 secs   av.it.:  12.2
      thresh= 0.242E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.149E-12
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   4 total cpu time :   279.6 secs   av.it.:  12.0
      thresh= 0.387E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.426E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 18 mode #  18

     Self-consistent Calculation
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   1 total cpu time :   281.9 secs   av.it.:   3.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.576E-10
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   2 total cpu time :   285.0 secs   av.it.:  13.0
      thresh= 0.759E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.106E-11
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   3 total cpu time :   288.2 secs   av.it.:  13.5
      thresh= 0.103E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.314E-13
 
     Pert. #  1: Fermi energy shift (Ry) =     0.0000E+00     0.0000E+00

      iter #   4 total cpu time :   291.4 secs   av.it.:  13.8
      thresh= 0.177E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.344E-15

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     omega( 1) =      -1.427519 [THz] =     -47.616915 [cm-1]
     omega( 2) =       0.876093 [THz] =      29.223333 [cm-1]
     omega( 3) =       1.494034 [THz] =      49.835623 [cm-1]
     omega( 4) =       1.664458 [THz] =      55.520331 [cm-1]
     omega( 5) =      21.374520 [THz] =     712.977251 [cm-1]
     omega( 6) =      30.731730 [THz] =    1025.100180 [cm-1]
     omega( 7) =      32.567167 [THz] =    1086.323747 [cm-1]
     omega( 8) =      34.140826 [THz] =    1138.815372 [cm-1]
     omega( 9) =      34.509637 [THz] =    1151.117590 [cm-1]
     omega(10) =      34.587894 [THz] =    1153.727940 [cm-1]
     omega(11) =      37.687038 [THz] =    1257.104276 [cm-1]
     omega(12) =      40.736592 [THz] =    1358.826439 [cm-1]
     omega(13) =      42.153907 [THz] =    1406.102981 [cm-1]
     omega(14) =      43.078462 [THz] =    1436.942825 [cm-1]
     omega(15) =      87.135200 [THz] =    2906.517410 [cm-1]
     omega(16) =      87.741399 [THz] =    2926.738037 [cm-1]
     omega(17) =      87.830511 [THz] =    2929.710495 [cm-1]
     omega(18) =      89.261055 [THz] =    2977.428298 [cm-1]
 **************************************************************************

     Mode symmetry, C_s (m)     point group:

     omega(  1 -  1) =        -47.6  [cm-1]   --> A'              I+R
     omega(  2 -  2) =         29.2  [cm-1]   --> A'              I+R
     omega(  3 -  3) =         49.8  [cm-1]   --> A'              I+R
     omega(  4 -  4) =         55.5  [cm-1]   --> A''             I+R
     omega(  5 -  5) =        713.0  [cm-1]   --> A'              I+R
     omega(  6 -  6) =       1025.1  [cm-1]   --> A''             I+R
     omega(  7 -  7) =       1086.3  [cm-1]   --> A''             I+R
     omega(  8 -  8) =       1138.8  [cm-1]   --> A''             I+R
     omega(  9 -  9) =       1151.1  [cm-1]   --> A'              I+R
     omega( 10 - 10) =       1153.7  [cm-1]   --> A'              I+R
     omega( 11 - 11) =       1257.1  [cm-1]   --> A''             I+R
     omega( 12 - 12) =       1358.8  [cm-1]   --> A''             I+R
     omega( 13 - 13) =       1406.1  [cm-1]   --> A'              I+R
     omega( 14 - 14) =       1436.9  [cm-1]   --> A'              I+R
     omega( 15 - 15) =       2906.5  [cm-1]   --> A'              I+R
     omega( 16 - 16) =       2926.7  [cm-1]   --> A'              I+R
     omega( 17 - 17) =       2929.7  [cm-1]   --> A'              I+R
     omega( 18 - 18) =       2977.4  [cm-1]   --> A'              I+R

     Calculation of q =    0.0000000   0.0000000   0.1695288
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         811     811    230                16400    16400    2477
     Max         813     813    232                16401    16401    2478
     Sum       26003   26003   7389               524829   524829   79285
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       4.8377  a.u.
     unit-cell volume          =    3884.9939 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            2
     number of electrons       =        12.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =     100.0000  Ry
     charge density cutoff     =     400.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     celldm(1)=   4.837700  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) = (   7.235000   0.000000   0.000000 )  
               a(2) = (   0.000000   4.824250   0.000000 )  
               a(3) = (   0.000000   0.000000   0.983117 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.138217  0.000000  0.000000 )  
               b(2) = (  0.000000  0.207286  0.000000 )  
               b(3) = (  0.000000  0.000000  1.017173 )  


     PseudoPot. # 1 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

     PseudoPot. # 2 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: 

     atomic species   valence    mass     pseudopotential
        CA             4.00    12.01070     C ( 1.00)
        HA             1.00     1.00794     H ( 1.00)

      2 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           CA  tau(   1) = (   0.6710535   0.6600877   0.0000000  )
         2           HA  tau(   2) = (   1.0941780   0.5726819   0.0000000  )
         3           HA  tau(   3) = (   0.6433203   1.0912502   0.0000000  )
         4           CA  tau(   4) = (   0.4286607   0.4493490   0.4915585  )
         5           HA  tau(   5) = (   0.0055359   0.5367364   0.4915585  )
         6           HA  tau(   6) = (   0.4564142   0.0181846   0.4915585  )

     number of k points=     8  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.3333333
        k(    2) = (   0.0000000   0.0000000   0.1695288), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.1695288), wk =   0.6666667
        k(    4) = (   0.0000000   0.0000000   0.3390576), wk =   0.0000000
        k(    5) = (   0.0000000   0.0000000   0.3390576), wk =   0.6666667
        k(    6) = (   0.0000000   0.0000000   0.5085865), wk =   0.0000000
        k(    7) = (   0.0000000   0.0000000  -0.5085865), wk =   0.3333333
        k(    8) = (   0.0000000   0.0000000  -0.3390576), wk =   0.0000000

     Dense  grid:   524829 G-vectors     FFT dimensions: ( 225, 150,  32)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.31 Mb     (   2046,   10)
        NL pseudopotentials             0.06 Mb     (   2046,    2)
        Each V/rho on FFT grid          0.51 Mb     (  33750)
        Each G-vector array             0.13 Mb     (  16401)
        G-vector shells                 0.06 Mb     (   8361)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         1.25 Mb     (   2046,   40)
        Each subspace H/S matrix        0.00 Mb     (  10,  10)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      2,   10)

     The potential is recalculated from file :
     /scratch/_ph0/GEPH_dfpt.save/charge-density.dat

     Starting wfc are   12 atomic wfcs

     total cpu time spent up to now is        0.6 secs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  8.33E-11,  avg # of iterations = 37.5

     total cpu time spent up to now is       13.3 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000     band energies (ev):

   -19.9522 -13.7940 -11.8224  -7.3912  -7.0603  -6.4965  -0.3044   0.0206
     0.1632   0.5730

          k = 0.0000 0.0000 0.1695     band energies (ev):

   -19.4789 -13.4807 -11.3517  -8.4051  -7.4634  -6.9673   0.1885   0.6523
     0.7950   1.2246

          k = 0.0000 0.0000 0.1695     band energies (ev):

   -19.4789 -13.4807 -11.3517  -8.4051  -7.4634  -6.9673   0.1885   0.6523
     0.7950   1.2246

          k = 0.0000 0.0000 0.3391     band energies (ev):

   -18.0799 -13.5118 -10.6246 -10.0461  -8.1247  -7.1438   1.3404   2.5168
     2.6798   2.9410

          k = 0.0000 0.0000 0.3391     band energies (ev):

   -18.0799 -13.5118 -10.6246 -10.0461  -8.1247  -7.1438   1.3404   2.5168
     2.6798   2.9410

          k = 0.0000 0.0000 0.5086     band energies (ev):

   -15.8594 -15.8594  -9.6272  -9.6272  -8.3355  -8.3355   3.3960   3.3960
     4.3355   4.3355

          k = 0.0000 0.0000-0.5086     band energies (ev):

   -15.8594 -15.8594  -9.6272  -9.6272  -8.3355  -8.3355   3.3960   3.3960
     4.3355   4.3355

          k = 0.0000 0.0000-0.3391     band energies (ev):

   -18.0799 -13.5118 -10.6246 -10.0461  -8.1247  -7.1438   1.3404   2.5168
     2.6798   2.9410

     the Fermi energy is    -4.6363 ev

     Writing output data file GEPH_dfpt.save

                                                                                

     bravais-lattice index     =            0
     lattice parameter (alat)  =       4.8377  a.u.
     unit-cell volume          =    3884.9939 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            2
     kinetic-energy cut-off    =     100.0000  Ry
     charge density cut-off    =     400.0000  Ry
     convergence threshold     =      1.0E-14
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00


     celldm(1)=    4.83770  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  7.2350  0.0000  0.0000 )  
               a(2) = (  0.0000  4.8243  0.0000 )  
               a(3) = (  0.0000  0.0000  0.9831 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.1382  0.0000  0.0000 )  
               b(2) = (  0.0000  0.2073  0.0000 )  
               b(3) = (  0.0000  0.0000  1.0172 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (alat units)
        1        CA  12.0107   tau( 1) = (    0.67105    0.66009    0.00000  )
        2        HA   1.0079   tau( 2) = (    1.09418    0.57268    0.00000  )
        3        HA   1.0079   tau( 3) = (    0.64332    1.09125    0.00000  )
        4        CA  12.0107   tau( 4) = (    0.42866    0.44935    0.49156  )
        5        HA   1.0079   tau( 5) = (    0.00554    0.53674    0.49156  )
        6        HA   1.0079   tau( 6) = (    0.45641    0.01818    0.49156  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.1695288 )
 
      2 Sym.Ops. (with q -> -q+G )


     G cutoff =  237.1254  (  16401 G-vectors)     FFT grid: (225,150, 32)

     number of k points=     8  gaussian smearing, width (Ry)=  0.0200

     PseudoPot. # 1 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

     PseudoPot. # 2 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: 


     Atomic displacements:
     There are  18 irreducible representations

     Representation     1      1 modes -A  To be done

     Representation     2      1 modes -A  To be done

     Representation     3      1 modes -A  To be done

     Representation     4      1 modes -A  To be done

     Representation     5      1 modes -A  To be done

     Representation     6      1 modes -A  To be done

     Representation     7      1 modes -A  To be done

     Representation     8      1 modes -A  To be done

     Representation     9      1 modes -A  To be done

     Representation    10      1 modes -A  To be done

     Representation    11      1 modes -A  To be done

     Representation    12      1 modes -A  To be done

     Representation    13      1 modes -A  To be done

     Representation    14      1 modes -A  To be done

     Representation    15      1 modes -A  To be done

     Representation    16      1 modes -A  To be done

     Representation    17      1 modes -A  To be done

     Representation    18      1 modes -A  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :  4m34.91s CPU     5m 5.35s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   307.1 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.159E-08

      iter #   2 total cpu time :   309.9 secs   av.it.:  12.5
      thresh= 0.398E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.957E-10

      iter #   3 total cpu time :   312.8 secs   av.it.:  12.5
      thresh= 0.978E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.528E-11

      iter #   4 total cpu time :   315.7 secs   av.it.:  13.0
      thresh= 0.230E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.482E-12

      iter #   5 total cpu time :   318.5 secs   av.it.:  12.2
      thresh= 0.694E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.192E-13

      iter #   6 total cpu time :   321.4 secs   av.it.:  13.0
      thresh= 0.139E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.602E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   323.5 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.338E-07

      iter #   2 total cpu time :   326.4 secs   av.it.:  13.0
      thresh= 0.184E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.784E-08

      iter #   3 total cpu time :   329.3 secs   av.it.:  12.5
      thresh= 0.885E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.228E-09

      iter #   4 total cpu time :   332.1 secs   av.it.:  12.2
      thresh= 0.151E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.220E-11

      iter #   5 total cpu time :   335.0 secs   av.it.:  12.8
      thresh= 0.148E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.516E-13

      iter #   6 total cpu time :   337.9 secs   av.it.:  13.2
      thresh= 0.227E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.976E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   339.8 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.135E-08

      iter #   2 total cpu time :   342.7 secs   av.it.:  12.8
      thresh= 0.367E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.687E-10

      iter #   3 total cpu time :   345.7 secs   av.it.:  13.2
      thresh= 0.829E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.424E-11

      iter #   4 total cpu time :   348.7 secs   av.it.:  13.2
      thresh= 0.206E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.253E-12

      iter #   5 total cpu time :   351.6 secs   av.it.:  12.8
      thresh= 0.503E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.105E-13

      iter #   6 total cpu time :   354.5 secs   av.it.:  13.5
      thresh= 0.102E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.786E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :   356.4 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.135E-08

      iter #   2 total cpu time :   359.3 secs   av.it.:  13.0
      thresh= 0.367E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.129E-09

      iter #   3 total cpu time :   362.2 secs   av.it.:  13.2
      thresh= 0.114E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.586E-11

      iter #   4 total cpu time :   365.2 secs   av.it.:  13.0
      thresh= 0.242E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.489E-12

      iter #   5 total cpu time :   368.0 secs   av.it.:  12.5
      thresh= 0.699E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.132E-13

      iter #   6 total cpu time :   370.9 secs   av.it.:  13.2
      thresh= 0.115E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.845E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :   372.9 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.185E-08

      iter #   2 total cpu time :   375.9 secs   av.it.:  13.2
      thresh= 0.431E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.803E-09

      iter #   3 total cpu time :   378.7 secs   av.it.:  12.8
      thresh= 0.283E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.485E-11

      iter #   4 total cpu time :   381.6 secs   av.it.:  12.5
      thresh= 0.220E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.437E-12

      iter #   5 total cpu time :   384.7 secs   av.it.:  13.0
      thresh= 0.661E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.157E-13

      iter #   6 total cpu time :   387.6 secs   av.it.:  13.2
      thresh= 0.125E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.252E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :   389.9 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.346E-07

      iter #   2 total cpu time :   392.8 secs   av.it.:  13.0
      thresh= 0.186E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.103E-07

      iter #   3 total cpu time :   395.6 secs   av.it.:  12.5
      thresh= 0.102E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.128E-09

      iter #   4 total cpu time :   398.4 secs   av.it.:  12.5
      thresh= 0.113E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.360E-11

      iter #   5 total cpu time :   401.3 secs   av.it.:  12.2
      thresh= 0.190E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.107E-12

      iter #   6 total cpu time :   404.2 secs   av.it.:  13.0
      thresh= 0.328E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.924E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :   406.1 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.160E-08

      iter #   2 total cpu time :   409.1 secs   av.it.:  13.5
      thresh= 0.400E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.817E-09

      iter #   3 total cpu time :   412.0 secs   av.it.:  12.5
      thresh= 0.286E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.541E-11

      iter #   4 total cpu time :   414.8 secs   av.it.:  12.8
      thresh= 0.232E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.334E-12

      iter #   5 total cpu time :   417.8 secs   av.it.:  13.2
      thresh= 0.578E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.222E-13

      iter #   6 total cpu time :   420.7 secs   av.it.:  13.0
      thresh= 0.149E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.270E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :   422.6 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.119E-08

      iter #   2 total cpu time :   425.5 secs   av.it.:  13.0
      thresh= 0.345E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.160E-09

      iter #   3 total cpu time :   428.3 secs   av.it.:  12.5
      thresh= 0.126E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.261E-11

      iter #   4 total cpu time :   431.3 secs   av.it.:  13.2
      thresh= 0.162E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.271E-12

      iter #   5 total cpu time :   434.4 secs   av.it.:  13.2
      thresh= 0.521E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.749E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :   436.5 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.340E-07

      iter #   2 total cpu time :   439.5 secs   av.it.:  13.2
      thresh= 0.184E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.994E-08

      iter #   3 total cpu time :   442.4 secs   av.it.:  12.5
      thresh= 0.997E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.121E-09

      iter #   4 total cpu time :   445.3 secs   av.it.:  12.8
      thresh= 0.110E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.319E-11

      iter #   5 total cpu time :   448.2 secs   av.it.:  12.8
      thresh= 0.179E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.834E-13

      iter #   6 total cpu time :   451.1 secs   av.it.:  13.0
      thresh= 0.289E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.916E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 10 mode #  10

     Self-consistent Calculation

      iter #   1 total cpu time :   453.3 secs   av.it.:   6.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.332E-07

      iter #   2 total cpu time :   456.1 secs   av.it.:  12.2
      thresh= 0.182E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.742E-08

      iter #   3 total cpu time :   458.9 secs   av.it.:  12.2
      thresh= 0.861E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.845E-11

      iter #   4 total cpu time :   461.9 secs   av.it.:  13.0
      thresh= 0.291E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.284E-11

      iter #   5 total cpu time :   464.7 secs   av.it.:  12.5
      thresh= 0.169E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.213E-13

      iter #   6 total cpu time :   467.6 secs   av.it.:  13.0
      thresh= 0.146E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.842E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 11 mode #  11

     Self-consistent Calculation

      iter #   1 total cpu time :   469.5 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.131E-08

      iter #   2 total cpu time :   472.5 secs   av.it.:  13.2
      thresh= 0.363E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.472E-09

      iter #   3 total cpu time :   475.4 secs   av.it.:  12.5
      thresh= 0.217E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.116E-10

      iter #   4 total cpu time :   478.2 secs   av.it.:  12.2
      thresh= 0.341E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.298E-12

      iter #   5 total cpu time :   481.2 secs   av.it.:  12.8
      thresh= 0.546E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.161E-13

      iter #   6 total cpu time :   484.2 secs   av.it.:  13.0
      thresh= 0.127E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.127E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 12 mode #  12

     Self-consistent Calculation

      iter #   1 total cpu time :   486.1 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.147E-08

      iter #   2 total cpu time :   489.1 secs   av.it.:  13.5
      thresh= 0.384E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.405E-09

      iter #   3 total cpu time :   492.0 secs   av.it.:  12.8
      thresh= 0.201E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.750E-11

      iter #   4 total cpu time :   494.9 secs   av.it.:  12.8
      thresh= 0.274E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.506E-12

      iter #   5 total cpu time :   497.8 secs   av.it.:  12.8
      thresh= 0.711E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.126E-13

      iter #   6 total cpu time :   500.8 secs   av.it.:  13.2
      thresh= 0.112E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.205E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 13 mode #  13

     Self-consistent Calculation

      iter #   1 total cpu time :   502.8 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.224E-08

      iter #   2 total cpu time :   505.8 secs   av.it.:  13.5
      thresh= 0.473E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.119E-08

      iter #   3 total cpu time :   508.6 secs   av.it.:  12.5
      thresh= 0.344E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.244E-11

      iter #   4 total cpu time :   511.6 secs   av.it.:  13.2
      thresh= 0.156E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.216E-12

      iter #   5 total cpu time :   514.5 secs   av.it.:  13.2
      thresh= 0.465E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.249E-13

      iter #   6 total cpu time :   517.4 secs   av.it.:  12.8
      thresh= 0.158E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.345E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 14 mode #  14

     Self-consistent Calculation

      iter #   1 total cpu time :   519.4 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.220E-08

      iter #   2 total cpu time :   522.4 secs   av.it.:  13.5
      thresh= 0.469E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.120E-08

      iter #   3 total cpu time :   525.3 secs   av.it.:  12.5
      thresh= 0.346E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.170E-11

      iter #   4 total cpu time :   528.3 secs   av.it.:  13.2
      thresh= 0.130E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.233E-12

      iter #   5 total cpu time :   531.2 secs   av.it.:  12.8
      thresh= 0.482E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.214E-13

      iter #   6 total cpu time :   534.1 secs   av.it.:  13.0
      thresh= 0.146E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.265E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 15 mode #  15

     Self-consistent Calculation

      iter #   1 total cpu time :   536.3 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.334E-07

      iter #   2 total cpu time :   539.2 secs   av.it.:  13.2
      thresh= 0.183E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.722E-08

      iter #   3 total cpu time :   542.1 secs   av.it.:  12.2
      thresh= 0.850E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.112E-10

      iter #   4 total cpu time :   545.0 secs   av.it.:  13.2
      thresh= 0.334E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.222E-11

      iter #   5 total cpu time :   548.0 secs   av.it.:  13.2
      thresh= 0.149E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.576E-13

      iter #   6 total cpu time :   550.9 secs   av.it.:  13.0
      thresh= 0.240E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.343E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 16 mode #  16

     Self-consistent Calculation

      iter #   1 total cpu time :   552.8 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.125E-08

      iter #   2 total cpu time :   555.7 secs   av.it.:  12.8
      thresh= 0.354E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.112E-09

      iter #   3 total cpu time :   558.5 secs   av.it.:  12.5
      thresh= 0.106E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.333E-11

      iter #   4 total cpu time :   561.4 secs   av.it.:  12.8
      thresh= 0.183E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.776E-13

      iter #   5 total cpu time :   564.5 secs   av.it.:  13.8
      thresh= 0.279E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.318E-13

      iter #   6 total cpu time :   567.3 secs   av.it.:  12.8
      thresh= 0.178E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.335E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 17 mode #  17

     Self-consistent Calculation

      iter #   1 total cpu time :   569.6 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.333E-07

      iter #   2 total cpu time :   572.5 secs   av.it.:  12.8
      thresh= 0.183E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.727E-08

      iter #   3 total cpu time :   575.3 secs   av.it.:  12.2
      thresh= 0.852E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.244E-09

      iter #   4 total cpu time :   578.1 secs   av.it.:  12.0
      thresh= 0.156E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.175E-11

      iter #   5 total cpu time :   580.9 secs   av.it.:  12.5
      thresh= 0.132E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.378E-13

      iter #   6 total cpu time :   583.9 secs   av.it.:  13.0
      thresh= 0.195E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.776E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 18 mode #  18

     Self-consistent Calculation

      iter #   1 total cpu time :   585.8 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.164E-08

      iter #   2 total cpu time :   588.6 secs   av.it.:  12.2
      thresh= 0.405E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.131E-09

      iter #   3 total cpu time :   591.4 secs   av.it.:  12.5
      thresh= 0.114E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.752E-11

      iter #   4 total cpu time :   594.3 secs   av.it.:  12.8
      thresh= 0.274E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.478E-12

      iter #   5 total cpu time :   597.1 secs   av.it.:  12.2
      thresh= 0.691E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.229E-13

      iter #   6 total cpu time :   600.0 secs   av.it.:  12.8
      thresh= 0.151E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.556E-15

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    2
     List of q in the star:
          1   0.000000000   0.000000000   0.169528822
          2   0.000000000   0.000000000  -0.169528822

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.169528822 ) 

 **************************************************************************
     omega( 1) =     -12.299826 [THz] =    -410.278043 [cm-1]
     omega( 2) =      -9.489961 [THz] =    -316.551017 [cm-1]
     omega( 3) =       5.315442 [THz] =     177.304053 [cm-1]
     omega( 4) =      11.474179 [THz] =     382.737403 [cm-1]
     omega( 5) =      22.490844 [THz] =     750.213803 [cm-1]
     omega( 6) =      25.377428 [THz] =     846.499887 [cm-1]
     omega( 7) =      30.562279 [THz] =    1019.447878 [cm-1]
     omega( 8) =      31.072466 [THz] =    1036.465903 [cm-1]
     omega( 9) =      34.880387 [THz] =    1163.484481 [cm-1]
     omega(10) =      35.024735 [THz] =    1168.299416 [cm-1]
     omega(11) =      36.118592 [THz] =    1204.786561 [cm-1]
     omega(12) =      39.853072 [THz] =    1329.355389 [cm-1]
     omega(13) =      43.066208 [THz] =    1436.534073 [cm-1]
     omega(14) =      43.352106 [THz] =    1446.070615 [cm-1]
     omega(15) =      89.586266 [THz] =    2988.276183 [cm-1]
     omega(16) =      89.799273 [THz] =    2995.381341 [cm-1]
     omega(17) =      90.547292 [THz] =    3020.332544 [cm-1]
     omega(18) =      91.476345 [THz] =    3051.322418 [cm-1]
 **************************************************************************

     Mode symmetry, C_1 (1)     point group:

     omega(  1 -  1) =       -410.3  [cm-1]   --> A                  
     omega(  2 -  2) =       -316.6  [cm-1]   --> A                  
     omega(  3 -  3) =        177.3  [cm-1]   --> A                  
     omega(  4 -  4) =        382.7  [cm-1]   --> A                  
     omega(  5 -  5) =        750.2  [cm-1]   --> A                  
     omega(  6 -  6) =        846.5  [cm-1]   --> A                  
     omega(  7 -  7) =       1019.4  [cm-1]   --> A                  
     omega(  8 -  8) =       1036.5  [cm-1]   --> A                  
     omega(  9 -  9) =       1163.5  [cm-1]   --> A                  
     omega( 10 - 10) =       1168.3  [cm-1]   --> A                  
     omega( 11 - 11) =       1204.8  [cm-1]   --> A                  
     omega( 12 - 12) =       1329.4  [cm-1]   --> A                  
     omega( 13 - 13) =       1436.5  [cm-1]   --> A                  
     omega( 14 - 14) =       1446.1  [cm-1]   --> A                  
     omega( 15 - 15) =       2988.3  [cm-1]   --> A                  
     omega( 16 - 16) =       2995.4  [cm-1]   --> A                  
     omega( 17 - 17) =       3020.3  [cm-1]   --> A                  
     omega( 18 - 18) =       3051.3  [cm-1]   --> A                  

     Calculation of q =    0.0000000   0.0000000   0.3390576
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         811     811    239                16400    16400    2642
     Max         813     813    241                16401    16401    2643
     Sum       26003   26003   7689               524829   524829   84569
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       4.8377  a.u.
     unit-cell volume          =    3884.9939 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            2
     number of electrons       =        12.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =     100.0000  Ry
     charge density cutoff     =     400.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     celldm(1)=   4.837700  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) = (   7.235000   0.000000   0.000000 )  
               a(2) = (   0.000000   4.824250   0.000000 )  
               a(3) = (   0.000000   0.000000   0.983117 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.138217  0.000000  0.000000 )  
               b(2) = (  0.000000  0.207286  0.000000 )  
               b(3) = (  0.000000  0.000000  1.017173 )  


     PseudoPot. # 1 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

     PseudoPot. # 2 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: 

     atomic species   valence    mass     pseudopotential
        CA             4.00    12.01070     C ( 1.00)
        HA             1.00     1.00794     H ( 1.00)

      2 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           CA  tau(   1) = (   0.6710535   0.6600877   0.0000000  )
         2           HA  tau(   2) = (   1.0941780   0.5726819   0.0000000  )
         3           HA  tau(   3) = (   0.6433203   1.0912502   0.0000000  )
         4           CA  tau(   4) = (   0.4286607   0.4493490   0.4915585  )
         5           HA  tau(   5) = (   0.0055359   0.5367364   0.4915585  )
         6           HA  tau(   6) = (   0.4564142   0.0181846   0.4915585  )

     number of k points=     8  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.3333333
        k(    2) = (   0.0000000   0.0000000   0.3390576), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.1695288), wk =   0.6666667
        k(    4) = (   0.0000000   0.0000000   0.5085865), wk =   0.0000000
        k(    5) = (   0.0000000   0.0000000   0.3390576), wk =   0.6666667
        k(    6) = (   0.0000000   0.0000000   0.6781153), wk =   0.0000000
        k(    7) = (   0.0000000   0.0000000  -0.5085865), wk =   0.3333333
        k(    8) = (   0.0000000   0.0000000  -0.1695288), wk =   0.0000000

     Dense  grid:   524829 G-vectors     FFT dimensions: ( 225, 150,  32)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.31 Mb     (   2059,   10)
        NL pseudopotentials             0.06 Mb     (   2059,    2)
        Each V/rho on FFT grid          0.51 Mb     (  33750)
        Each G-vector array             0.13 Mb     (  16401)
        G-vector shells                 0.06 Mb     (   8362)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         1.26 Mb     (   2059,   40)
        Each subspace H/S matrix        0.00 Mb     (  10,  10)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      2,   10)

     The potential is recalculated from file :
     /scratch/_ph0/GEPH_dfpt.save/charge-density.dat

     Starting wfc are   12 atomic wfcs

     total cpu time spent up to now is       14.0 secs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  8.33E-11,  avg # of iterations = 37.5

     total cpu time spent up to now is       26.7 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 ( 65727 PWs)   bands (ev):

   -19.9522 -13.7940 -11.8224  -7.3912  -7.0603  -6.4965  -0.3044   0.0206
     0.1632   0.5730

          k = 0.0000 0.0000 0.3391 ( 65535 PWs)   bands (ev):

   -18.0799 -13.5118 -10.6246 -10.0461  -8.1247  -7.1438   1.3404   2.5168
     2.6798   2.9410

          k = 0.0000 0.0000 0.1695 ( 65633 PWs)   bands (ev):

   -19.4789 -13.4807 -11.3517  -8.4051  -7.4634  -6.9673   0.1885   0.6523
     0.7950   1.2246

          k = 0.0000 0.0000 0.5086 ( 65460 PWs)   bands (ev):

   -15.8594 -15.8594  -9.6272  -9.6272  -8.3355  -8.3355   3.3960   3.3960
     4.3355   4.3355

          k = 0.0000 0.0000 0.3391 ( 65535 PWs)   bands (ev):

   -18.0799 -13.5118 -10.6246 -10.0461  -8.1247  -7.1438   1.3404   2.5168
     2.6798   2.9410

          k = 0.0000 0.0000 0.6781 ( 65535 PWs)   bands (ev):

   -18.0799 -13.5118 -10.6246 -10.0461  -8.1247  -7.1438   1.3404   2.5168
     2.6798   2.9410

          k = 0.0000 0.0000-0.5086 ( 65460 PWs)   bands (ev):

   -15.8594 -15.8594  -9.6272  -9.6272  -8.3355  -8.3355   3.3960   3.3960
     4.3355   4.3355

          k = 0.0000 0.0000-0.1695 ( 65633 PWs)   bands (ev):

   -19.4789 -13.4807 -11.3517  -8.4051  -7.4634  -6.9673   0.1885   0.6523
     0.7950   1.2246

     the Fermi energy is    -4.6363 ev

     Writing output data file GEPH_dfpt.save

                                                                                

     bravais-lattice index     =            0
     lattice parameter (alat)  =       4.8377  a.u.
     unit-cell volume          =    3884.9939 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            2
     kinetic-energy cut-off    =     100.0000  Ry
     charge density cut-off    =     400.0000  Ry
     convergence threshold     =      1.0E-14
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00


     celldm(1)=    4.83770  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  7.2350  0.0000  0.0000 )  
               a(2) = (  0.0000  4.8243  0.0000 )  
               a(3) = (  0.0000  0.0000  0.9831 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.1382  0.0000  0.0000 )  
               b(2) = (  0.0000  0.2073  0.0000 )  
               b(3) = (  0.0000  0.0000  1.0172 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (alat units)
        1        CA  12.0107   tau( 1) = (    0.67105    0.66009    0.00000  )
        2        HA   1.0079   tau( 2) = (    1.09418    0.57268    0.00000  )
        3        HA   1.0079   tau( 3) = (    0.64332    1.09125    0.00000  )
        4        CA  12.0107   tau( 4) = (    0.42866    0.44935    0.49156  )
        5        HA   1.0079   tau( 5) = (    0.00554    0.53674    0.49156  )
        6        HA   1.0079   tau( 6) = (    0.45641    0.01818    0.49156  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.3390576 )
 
      2 Sym.Ops. (with q -> -q+G )


     G cutoff =  237.1254  (  16401 G-vectors)     FFT grid: (225,150, 32)

     number of k points=     8  gaussian smearing, width (Ry)=  0.0200

     PseudoPot. # 1 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

     PseudoPot. # 2 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: 


     Atomic displacements:
     There are  18 irreducible representations

     Representation     1      1 modes -A  To be done

     Representation     2      1 modes -A  To be done

     Representation     3      1 modes -A  To be done

     Representation     4      1 modes -A  To be done

     Representation     5      1 modes -A  To be done

     Representation     6      1 modes -A  To be done

     Representation     7      1 modes -A  To be done

     Representation     8      1 modes -A  To be done

     Representation     9      1 modes -A  To be done

     Representation    10      1 modes -A  To be done

     Representation    11      1 modes -A  To be done

     Representation    12      1 modes -A  To be done

     Representation    13      1 modes -A  To be done

     Representation    14      1 modes -A  To be done

     Representation    15      1 modes -A  To be done

     Representation    16      1 modes -A  To be done

     Representation    17      1 modes -A  To be done

     Representation    18      1 modes -A  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :  9m10.20s CPU    10m14.12s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   615.9 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.115E-08

      iter #   2 total cpu time :   618.8 secs   av.it.:  13.0
      thresh= 0.339E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.229E-09

      iter #   3 total cpu time :   621.7 secs   av.it.:  12.5
      thresh= 0.151E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.101E-10

      iter #   4 total cpu time :   624.6 secs   av.it.:  13.0
      thresh= 0.318E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.250E-12

      iter #   5 total cpu time :   627.6 secs   av.it.:  12.8
      thresh= 0.500E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.146E-13

      iter #   6 total cpu time :   630.5 secs   av.it.:  12.5
      thresh= 0.121E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.121E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   632.6 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.329E-07

      iter #   2 total cpu time :   635.6 secs   av.it.:  13.2
      thresh= 0.181E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.139E-07

      iter #   3 total cpu time :   638.5 secs   av.it.:  12.5
      thresh= 0.118E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.999E-10

      iter #   4 total cpu time :   641.4 secs   av.it.:  12.5
      thresh= 0.999E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.767E-12

      iter #   5 total cpu time :   644.4 secs   av.it.:  13.0
      thresh= 0.876E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.132E-12

      iter #   6 total cpu time :   647.3 secs   av.it.:  12.8
      thresh= 0.364E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.849E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   649.2 secs   av.it.:   4.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.900E-09

      iter #   2 total cpu time :   652.2 secs   av.it.:  13.5
      thresh= 0.300E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.149E-09

      iter #   3 total cpu time :   655.1 secs   av.it.:  13.0
      thresh= 0.122E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.871E-11

      iter #   4 total cpu time :   658.0 secs   av.it.:  13.0
      thresh= 0.295E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.215E-12

      iter #   5 total cpu time :   661.1 secs   av.it.:  12.8
      thresh= 0.464E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.121E-13

      iter #   6 total cpu time :   664.0 secs   av.it.:  12.8
      thresh= 0.110E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.129E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :   665.9 secs   av.it.:   4.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.821E-09

      iter #   2 total cpu time :   668.9 secs   av.it.:  13.5
      thresh= 0.287E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.155E-09

      iter #   3 total cpu time :   671.8 secs   av.it.:  12.8
      thresh= 0.125E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.825E-11

      iter #   4 total cpu time :   674.8 secs   av.it.:  13.0
      thresh= 0.287E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.187E-12

      iter #   5 total cpu time :   677.7 secs   av.it.:  13.0
      thresh= 0.433E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.101E-13

      iter #   6 total cpu time :   680.7 secs   av.it.:  13.0
      thresh= 0.100E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.105E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :   682.6 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.113E-08

      iter #   2 total cpu time :   685.6 secs   av.it.:  13.8
      thresh= 0.336E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.586E-09

      iter #   3 total cpu time :   688.5 secs   av.it.:  12.5
      thresh= 0.242E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.236E-11

      iter #   4 total cpu time :   691.5 secs   av.it.:  13.2
      thresh= 0.154E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.146E-12

      iter #   5 total cpu time :   694.5 secs   av.it.:  13.5
      thresh= 0.382E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.162E-13

      iter #   6 total cpu time :   697.4 secs   av.it.:  13.0
      thresh= 0.127E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.130E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :   699.5 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.111E-07

      iter #   2 total cpu time :   702.5 secs   av.it.:  13.0
      thresh= 0.105E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.186E-08

      iter #   3 total cpu time :   705.5 secs   av.it.:  12.5
      thresh= 0.431E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.137E-09

      iter #   4 total cpu time :   708.3 secs   av.it.:  12.2
      thresh= 0.117E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.739E-12

      iter #   5 total cpu time :   711.2 secs   av.it.:  12.5
      thresh= 0.859E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.408E-13

      iter #   6 total cpu time :   714.1 secs   av.it.:  12.5
      thresh= 0.202E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.106E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :   716.0 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.965E-09

      iter #   2 total cpu time :   719.1 secs   av.it.:  13.8
      thresh= 0.311E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.577E-09

      iter #   3 total cpu time :   721.9 secs   av.it.:  12.5
      thresh= 0.240E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.136E-11

      iter #   4 total cpu time :   724.9 secs   av.it.:  13.2
      thresh= 0.116E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.133E-12

      iter #   5 total cpu time :   727.9 secs   av.it.:  13.2
      thresh= 0.364E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.142E-13

      iter #   6 total cpu time :   730.8 secs   av.it.:  12.8
      thresh= 0.119E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.117E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :   732.7 secs   av.it.:   4.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.462E-09

      iter #   2 total cpu time :   735.6 secs   av.it.:  12.8
      thresh= 0.215E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.507E-10

      iter #   3 total cpu time :   738.6 secs   av.it.:  12.5
      thresh= 0.712E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.440E-11

      iter #   4 total cpu time :   741.5 secs   av.it.:  12.5
      thresh= 0.210E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.247E-12

      iter #   5 total cpu time :   744.4 secs   av.it.:  12.5
      thresh= 0.497E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.416E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :   746.5 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.111E-07

      iter #   2 total cpu time :   749.6 secs   av.it.:  13.5
      thresh= 0.105E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.204E-08

      iter #   3 total cpu time :   752.6 secs   av.it.:  12.8
      thresh= 0.451E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.142E-09

      iter #   4 total cpu time :   755.4 secs   av.it.:  12.2
      thresh= 0.119E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.591E-12

      iter #   5 total cpu time :   758.4 secs   av.it.:  13.0
      thresh= 0.768E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.368E-13

      iter #   6 total cpu time :   761.3 secs   av.it.:  13.0
      thresh= 0.192E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.250E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 10 mode #  10

     Self-consistent Calculation

      iter #   1 total cpu time :   763.5 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.104E-07

      iter #   2 total cpu time :   766.4 secs   av.it.:  13.0
      thresh= 0.102E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.748E-09

      iter #   3 total cpu time :   769.4 secs   av.it.:  13.2
      thresh= 0.274E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.260E-10

      iter #   4 total cpu time :   772.3 secs   av.it.:  12.8
      thresh= 0.510E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.104E-11

      iter #   5 total cpu time :   775.2 secs   av.it.:  13.0
      thresh= 0.102E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.158E-13

      iter #   6 total cpu time :   778.2 secs   av.it.:  13.2
      thresh= 0.126E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.172E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 11 mode #  11

     Self-consistent Calculation

      iter #   1 total cpu time :   780.1 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.623E-09

      iter #   2 total cpu time :   783.1 secs   av.it.:  13.8
      thresh= 0.250E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.285E-09

      iter #   3 total cpu time :   786.0 secs   av.it.:  12.5
      thresh= 0.169E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.332E-11

      iter #   4 total cpu time :   789.0 secs   av.it.:  13.0
      thresh= 0.182E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.954E-13

      iter #   5 total cpu time :   792.0 secs   av.it.:  13.5
      thresh= 0.309E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.729E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 12 mode #  12

     Self-consistent Calculation

      iter #   1 total cpu time :   794.0 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.733E-09

      iter #   2 total cpu time :   797.0 secs   av.it.:  13.2
      thresh= 0.271E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.260E-09

      iter #   3 total cpu time :   799.9 secs   av.it.:  12.5
      thresh= 0.161E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.499E-11

      iter #   4 total cpu time :   802.8 secs   av.it.:  12.8
      thresh= 0.223E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.143E-12

      iter #   5 total cpu time :   805.8 secs   av.it.:  13.5
      thresh= 0.378E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.100E-13

      iter #   6 total cpu time :   808.8 secs   av.it.:  13.2
      thresh= 0.100E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.117E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 13 mode #  13

     Self-consistent Calculation

      iter #   1 total cpu time :   810.7 secs   av.it.:   4.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.155E-08

      iter #   2 total cpu time :   813.7 secs   av.it.:  13.8
      thresh= 0.393E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.919E-09

      iter #   3 total cpu time :   816.6 secs   av.it.:  12.5
      thresh= 0.303E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.152E-11

      iter #   4 total cpu time :   819.5 secs   av.it.:  13.2
      thresh= 0.123E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.142E-12

      iter #   5 total cpu time :   822.5 secs   av.it.:  13.2
      thresh= 0.377E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.166E-13

      iter #   6 total cpu time :   825.5 secs   av.it.:  12.5
      thresh= 0.129E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.163E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 14 mode #  14

     Self-consistent Calculation

      iter #   1 total cpu time :   827.4 secs   av.it.:   5.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.154E-08

      iter #   2 total cpu time :   830.4 secs   av.it.:  13.8
      thresh= 0.392E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.917E-09

      iter #   3 total cpu time :   833.3 secs   av.it.:  12.5
      thresh= 0.303E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.150E-11

      iter #   4 total cpu time :   836.3 secs   av.it.:  13.2
      thresh= 0.123E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.146E-12

      iter #   5 total cpu time :   839.4 secs   av.it.:  13.2
      thresh= 0.383E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.172E-13

      iter #   6 total cpu time :   842.3 secs   av.it.:  12.8
      thresh= 0.131E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.156E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 15 mode #  15

     Self-consistent Calculation

      iter #   1 total cpu time :   844.4 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.116E-07

      iter #   2 total cpu time :   847.4 secs   av.it.:  13.5
      thresh= 0.108E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.966E-09

      iter #   3 total cpu time :   850.4 secs   av.it.:  13.5
      thresh= 0.311E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.321E-10

      iter #   4 total cpu time :   853.3 secs   av.it.:  12.8
      thresh= 0.567E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.976E-12

      iter #   5 total cpu time :   856.3 secs   av.it.:  13.0
      thresh= 0.988E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.235E-13

      iter #   6 total cpu time :   859.3 secs   av.it.:  13.5
      thresh= 0.153E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.510E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 16 mode #  16

     Self-consistent Calculation

      iter #   1 total cpu time :   861.2 secs   av.it.:   4.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.555E-09

      iter #   2 total cpu time :   864.1 secs   av.it.:  12.8
      thresh= 0.236E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.539E-10

      iter #   3 total cpu time :   867.1 secs   av.it.:  13.0
      thresh= 0.734E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.433E-11

      iter #   4 total cpu time :   870.0 secs   av.it.:  12.8
      thresh= 0.208E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.279E-12

      iter #   5 total cpu time :   872.9 secs   av.it.:  12.5
      thresh= 0.528E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.485E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 17 mode #  17

     Self-consistent Calculation

      iter #   1 total cpu time :   875.1 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.342E-07

      iter #   2 total cpu time :   878.0 secs   av.it.:  13.0
      thresh= 0.185E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.143E-07

      iter #   3 total cpu time :   880.9 secs   av.it.:  12.5
      thresh= 0.120E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.107E-09

      iter #   4 total cpu time :   883.8 secs   av.it.:  12.5
      thresh= 0.104E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.891E-12

      iter #   5 total cpu time :   886.8 secs   av.it.:  12.8
      thresh= 0.944E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.136E-12

      iter #   6 total cpu time :   889.7 secs   av.it.:  12.5
      thresh= 0.369E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.912E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 18 mode #  18

     Self-consistent Calculation

      iter #   1 total cpu time :   891.6 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.120E-08

      iter #   2 total cpu time :   894.5 secs   av.it.:  12.8
      thresh= 0.346E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.265E-09

      iter #   3 total cpu time :   897.4 secs   av.it.:  12.5
      thresh= 0.163E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.101E-10

      iter #   4 total cpu time :   900.3 secs   av.it.:  12.8
      thresh= 0.318E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.238E-12

      iter #   5 total cpu time :   903.3 secs   av.it.:  12.8
      thresh= 0.488E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.145E-13

      iter #   6 total cpu time :   906.2 secs   av.it.:  12.8
      thresh= 0.120E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.113E-14

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    2
     List of q in the star:
          1   0.000000000   0.000000000   0.339057644
          2   0.000000000   0.000000000  -0.339057644

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.339057644 ) 

 **************************************************************************
     omega( 1) =     -15.356225 [THz] =    -512.228542 [cm-1]
     omega( 2) =     -12.141448 [THz] =    -404.995123 [cm-1]
     omega( 3) =      12.552111 [THz] =     418.693362 [cm-1]
     omega( 4) =      12.963689 [THz] =     432.422107 [cm-1]
     omega( 5) =      21.886382 [THz] =     730.051133 [cm-1]
     omega( 6) =      23.762527 [THz] =     792.632587 [cm-1]
     omega( 7) =      30.154242 [THz] =    1005.837233 [cm-1]
     omega( 8) =      30.921985 [THz] =    1031.446399 [cm-1]
     omega( 9) =      35.826534 [THz] =    1195.044534 [cm-1]
     omega(10) =      36.769906 [THz] =    1226.512050 [cm-1]
     omega(11) =      37.943414 [THz] =    1265.656054 [cm-1]
     omega(12) =      39.413633 [THz] =    1314.697294 [cm-1]
     omega(13) =      42.804590 [THz] =    1427.807429 [cm-1]
     omega(14) =      43.129389 [THz] =    1438.641574 [cm-1]
     omega(15) =      89.480670 [THz] =    2984.753857 [cm-1]
     omega(16) =      89.609615 [THz] =    2989.055031 [cm-1]
     omega(17) =      90.829975 [THz] =    3029.761847 [cm-1]
     omega(18) =      91.098770 [THz] =    3038.727885 [cm-1]
 **************************************************************************

     Mode symmetry, C_1 (1)     point group:

     omega(  1 -  1) =       -512.2  [cm-1]   --> A                  
     omega(  2 -  2) =       -405.0  [cm-1]   --> A                  
     omega(  3 -  3) =        418.7  [cm-1]   --> A                  
     omega(  4 -  4) =        432.4  [cm-1]   --> A                  
     omega(  5 -  5) =        730.1  [cm-1]   --> A                  
     omega(  6 -  6) =        792.6  [cm-1]   --> A                  
     omega(  7 -  7) =       1005.8  [cm-1]   --> A                  
     omega(  8 -  8) =       1031.4  [cm-1]   --> A                  
     omega(  9 -  9) =       1195.0  [cm-1]   --> A                  
     omega( 10 - 10) =       1226.5  [cm-1]   --> A                  
     omega( 11 - 11) =       1265.7  [cm-1]   --> A                  
     omega( 12 - 12) =       1314.7  [cm-1]   --> A                  
     omega( 13 - 13) =       1427.8  [cm-1]   --> A                  
     omega( 14 - 14) =       1438.6  [cm-1]   --> A                  
     omega( 15 - 15) =       2984.8  [cm-1]   --> A                  
     omega( 16 - 16) =       2989.1  [cm-1]   --> A                  
     omega( 17 - 17) =       3029.8  [cm-1]   --> A                  
     omega( 18 - 18) =       3038.7  [cm-1]   --> A                  

     Calculation of q =    0.0000000   0.0000000  -0.5085865
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         811     811    260                16400    16400    2979
     Max         813     813    262                16401    16401    2980
     Sum       26003   26003   8323               524829   524829   95359
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       4.8377  a.u.
     unit-cell volume          =    3884.9939 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            2
     number of electrons       =        12.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =     100.0000  Ry
     charge density cutoff     =     400.0000  Ry
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     celldm(1)=   4.837700  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) = (   7.235000   0.000000   0.000000 )  
               a(2) = (   0.000000   4.824250   0.000000 )  
               a(3) = (   0.000000   0.000000   0.983117 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.138217  0.000000  0.000000 )  
               b(2) = (  0.000000  0.207286  0.000000 )  
               b(3) = (  0.000000  0.000000  1.017173 )  


     PseudoPot. # 1 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

     PseudoPot. # 2 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: 

     atomic species   valence    mass     pseudopotential
        CA             4.00    12.01070     C ( 1.00)
        HA             1.00     1.00794     H ( 1.00)

      2 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           CA  tau(   1) = (   0.6710535   0.6600877   0.0000000  )
         2           HA  tau(   2) = (   1.0941780   0.5726819   0.0000000  )
         3           HA  tau(   3) = (   0.6433203   1.0912502   0.0000000  )
         4           CA  tau(   4) = (   0.4286607   0.4493490   0.4915585  )
         5           HA  tau(   5) = (   0.0055359   0.5367364   0.4915585  )
         6           HA  tau(   6) = (   0.4564142   0.0181846   0.4915585  )

     number of k points=     8  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.3333333
        k(    2) = (   0.0000000   0.0000000  -0.5085865), wk =   0.0000000
        k(    3) = (   0.0000000   0.0000000   0.1695288), wk =   0.6666667
        k(    4) = (   0.0000000   0.0000000  -0.3390576), wk =   0.0000000
        k(    5) = (   0.0000000   0.0000000   0.3390576), wk =   0.6666667
        k(    6) = (   0.0000000   0.0000000  -0.1695288), wk =   0.0000000
        k(    7) = (   0.0000000   0.0000000  -0.5085865), wk =   0.3333333
        k(    8) = (   0.0000000   0.0000000  -1.0171729), wk =   0.0000000

     Dense  grid:   524829 G-vectors     FFT dimensions: ( 225, 150,  32)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.31 Mb     (   2050,   10)
        NL pseudopotentials             0.06 Mb     (   2050,    2)
        Each V/rho on FFT grid          0.51 Mb     (  33750)
        Each G-vector array             0.13 Mb     (  16401)
        G-vector shells                 0.06 Mb     (   8425)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         1.25 Mb     (   2050,   40)
        Each subspace H/S matrix        0.00 Mb     (  10,  10)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      2,   10)

     The potential is recalculated from file :
     /scratch/_ph0/GEPH_dfpt.save/charge-density.dat

     Starting wfc are   12 atomic wfcs

     total cpu time spent up to now is       27.6 secs

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  8.33E-11,  avg # of iterations = 38.2

     total cpu time spent up to now is       41.0 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 ( 65727 PWs)   bands (ev):

   -19.9522 -13.7940 -11.8224  -7.3912  -7.0603  -6.4965  -0.3044   0.0206
     0.1632   0.5730

          k = 0.0000 0.0000-0.5086 ( 65460 PWs)   bands (ev):

   -15.8594 -15.8594  -9.6272  -9.6272  -8.3355  -8.3355   3.3960   3.3960
     4.3355   4.3355

          k = 0.0000 0.0000 0.1695 ( 65633 PWs)   bands (ev):

   -19.4789 -13.4807 -11.3517  -8.4051  -7.4634  -6.9673   0.1885   0.6523
     0.7950   1.2246

          k = 0.0000 0.0000-0.3391 ( 65535 PWs)   bands (ev):

   -18.0799 -13.5118 -10.6246 -10.0461  -8.1247  -7.1438   1.3404   2.5168
     2.6798   2.9410

          k = 0.0000 0.0000 0.3391 ( 65535 PWs)   bands (ev):

   -18.0799 -13.5118 -10.6246 -10.0461  -8.1247  -7.1438   1.3404   2.5168
     2.6798   2.9410

          k = 0.0000 0.0000-0.1695 ( 65633 PWs)   bands (ev):

   -19.4789 -13.4807 -11.3517  -8.4051  -7.4634  -6.9673   0.1885   0.6523
     0.7950   1.2246

          k = 0.0000 0.0000-0.5086 ( 65460 PWs)   bands (ev):

   -15.8594 -15.8594  -9.6272  -9.6272  -8.3355  -8.3355   3.3960   3.3960
     4.3355   4.3355

          k = 0.0000 0.0000-1.0172 ( 65727 PWs)   bands (ev):

   -19.9522 -13.7940 -11.8224  -7.3912  -7.0603  -6.4965  -0.3044   0.0206
     0.1632   0.5730

     the Fermi energy is    -4.6363 ev

     Writing output data file GEPH_dfpt.save

                                                                                

     bravais-lattice index     =            0
     lattice parameter (alat)  =       4.8377  a.u.
     unit-cell volume          =    3884.9939 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            2
     kinetic-energy cut-off    =     100.0000  Ry
     charge density cut-off    =     400.0000  Ry
     convergence threshold     =      1.0E-14
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00


     celldm(1)=    4.83770  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  7.2350  0.0000  0.0000 )  
               a(2) = (  0.0000  4.8243  0.0000 )  
               a(3) = (  0.0000  0.0000  0.9831 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.1382  0.0000  0.0000 )  
               b(2) = (  0.0000  0.2073  0.0000 )  
               b(3) = (  0.0000  0.0000  1.0172 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (alat units)
        1        CA  12.0107   tau( 1) = (    0.67105    0.66009    0.00000  )
        2        HA   1.0079   tau( 2) = (    1.09418    0.57268    0.00000  )
        3        HA   1.0079   tau( 3) = (    0.64332    1.09125    0.00000  )
        4        CA  12.0107   tau( 4) = (    0.42866    0.44935    0.49156  )
        5        HA   1.0079   tau( 5) = (    0.00554    0.53674    0.49156  )
        6        HA   1.0079   tau( 6) = (    0.45641    0.01818    0.49156  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000  -0.5085865 )
 
      3 Sym.Ops. (with q -> -q+G )


     G cutoff =  237.1254  (  16401 G-vectors)     FFT grid: (225,150, 32)

     number of k points=     8  gaussian smearing, width (Ry)=  0.0200

     PseudoPot. # 1 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

     PseudoPot. # 2 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: 


     Atomic displacements:
     There are  18 irreducible representations

     Representation     1      1 modes -A'  To be done

     Representation     2      1 modes -A'  To be done

     Representation     3      1 modes -A'  To be done

     Representation     4      1 modes -A'  To be done

     Representation     5      1 modes -A'  To be done

     Representation     6      1 modes -A'  To be done

     Representation     7      1 modes -A'  To be done

     Representation     8      1 modes -A'  To be done

     Representation     9      1 modes -A'  To be done

     Representation    10      1 modes -A''  To be done

     Representation    11      1 modes -A''  To be done

     Representation    12      1 modes -A''  To be done

     Representation    13      1 modes -A''  To be done

     Representation    14      1 modes -A''  To be done

     Representation    15      1 modes -A''  To be done

     Representation    16      1 modes -A''  To be done

     Representation    17      1 modes -A''  To be done

     Representation    18      1 modes -A''  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       : 13m45.37s CPU    15m20.81s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   923.1 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.351E-07

      iter #   2 total cpu time :   926.3 secs   av.it.:  12.8
      thresh= 0.187E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.186E-07

      iter #   3 total cpu time :   929.5 secs   av.it.:  12.2
      thresh= 0.136E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.117E-09

      iter #   4 total cpu time :   932.7 secs   av.it.:  12.8
      thresh= 0.108E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.781E-12

      iter #   5 total cpu time :   935.8 secs   av.it.:  12.2
      thresh= 0.883E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.112E-13

      iter #   6 total cpu time :   938.9 secs   av.it.:  12.5
      thresh= 0.106E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.139E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   941.1 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.915E-09

      iter #   2 total cpu time :   944.3 secs   av.it.:  13.0
      thresh= 0.303E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.255E-09

      iter #   3 total cpu time :   947.4 secs   av.it.:  12.5
      thresh= 0.160E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.132E-10

      iter #   4 total cpu time :   950.6 secs   av.it.:  12.8
      thresh= 0.363E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.134E-12

      iter #   5 total cpu time :   953.8 secs   av.it.:  13.0
      thresh= 0.366E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.356E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   956.0 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.561E-09

      iter #   2 total cpu time :   959.5 secs   av.it.:  13.2
      thresh= 0.237E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.291E-09

      iter #   3 total cpu time :   962.6 secs   av.it.:  12.8
      thresh= 0.170E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.395E-11

      iter #   4 total cpu time :   965.9 secs   av.it.:  12.8
      thresh= 0.199E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.575E-13

      iter #   5 total cpu time :   969.1 secs   av.it.:  13.2
      thresh= 0.240E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.274E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :   971.3 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.989E-09

      iter #   2 total cpu time :   974.7 secs   av.it.:  13.2
      thresh= 0.314E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.662E-09

      iter #   3 total cpu time :   977.8 secs   av.it.:  12.5
      thresh= 0.257E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.203E-11

      iter #   4 total cpu time :   981.0 secs   av.it.:  12.8
      thresh= 0.142E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.528E-13

      iter #   5 total cpu time :   984.3 secs   av.it.:  13.0
      thresh= 0.230E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.265E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :   986.6 secs   av.it.:   5.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.722E-08

      iter #   2 total cpu time :   989.8 secs   av.it.:  12.8
      thresh= 0.850E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.111E-08

      iter #   3 total cpu time :   993.0 secs   av.it.:  12.5
      thresh= 0.333E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.108E-09

      iter #   4 total cpu time :   996.2 secs   av.it.:  12.8
      thresh= 0.104E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.115E-11

      iter #   5 total cpu time :   999.4 secs   av.it.:  12.8
      thresh= 0.107E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.310E-13

      iter #   6 total cpu time :  1002.5 secs   av.it.:  12.2
      thresh= 0.176E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.160E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :  1004.6 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.444E-09

      iter #   2 total cpu time :  1007.9 secs   av.it.:  13.2
      thresh= 0.211E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.242E-09

      iter #   3 total cpu time :  1011.0 secs   av.it.:  12.5
      thresh= 0.155E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.255E-11

      iter #   4 total cpu time :  1014.3 secs   av.it.:  12.8
      thresh= 0.160E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.332E-13

      iter #   5 total cpu time :  1017.5 secs   av.it.:  13.0
      thresh= 0.182E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.555E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :  1020.0 secs   av.it.:   5.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.624E-08

      iter #   2 total cpu time :  1023.1 secs   av.it.:  12.2
      thresh= 0.790E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.137E-09

      iter #   3 total cpu time :  1026.3 secs   av.it.:  12.8
      thresh= 0.117E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.551E-12

      iter #   4 total cpu time :  1029.5 secs   av.it.:  13.5
      thresh= 0.742E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.241E-12

      iter #   5 total cpu time :  1032.8 secs   av.it.:  12.8
      thresh= 0.491E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.257E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :  1035.0 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.875E-09

      iter #   2 total cpu time :  1038.2 secs   av.it.:  13.2
      thresh= 0.296E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.620E-09

      iter #   3 total cpu time :  1041.4 secs   av.it.:  12.5
      thresh= 0.249E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.108E-11

      iter #   4 total cpu time :  1044.6 secs   av.it.:  13.0
      thresh= 0.104E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.326E-13

      iter #   5 total cpu time :  1047.9 secs   av.it.:  13.0
      thresh= 0.180E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.105E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :  1050.0 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.915E-09

      iter #   2 total cpu time :  1053.2 secs   av.it.:  13.0
      thresh= 0.303E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.255E-09

      iter #   3 total cpu time :  1056.4 secs   av.it.:  12.5
      thresh= 0.160E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.132E-10

      iter #   4 total cpu time :  1059.6 secs   av.it.:  12.8
      thresh= 0.363E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.134E-12

      iter #   5 total cpu time :  1062.8 secs   av.it.:  13.0
      thresh= 0.366E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.355E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 10 mode #  10

     Self-consistent Calculation

      iter #   1 total cpu time :  1065.1 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.915E-09

      iter #   2 total cpu time :  1068.4 secs   av.it.:  13.2
      thresh= 0.303E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.254E-09

      iter #   3 total cpu time :  1071.5 secs   av.it.:  12.5
      thresh= 0.159E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.132E-10

      iter #   4 total cpu time :  1074.7 secs   av.it.:  12.8
      thresh= 0.363E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.134E-12

      iter #   5 total cpu time :  1077.9 secs   av.it.:  13.0
      thresh= 0.366E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.360E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 11 mode #  11

     Self-consistent Calculation

      iter #   1 total cpu time :  1080.1 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.915E-09

      iter #   2 total cpu time :  1083.3 secs   av.it.:  13.2
      thresh= 0.303E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.254E-09

      iter #   3 total cpu time :  1086.5 secs   av.it.:  12.5
      thresh= 0.159E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.132E-10

      iter #   4 total cpu time :  1089.7 secs   av.it.:  12.8
      thresh= 0.363E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.134E-12

      iter #   5 total cpu time :  1092.9 secs   av.it.:  13.0
      thresh= 0.366E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.360E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 12 mode #  12

     Self-consistent Calculation

      iter #   1 total cpu time :  1095.1 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.687E-09

      iter #   2 total cpu time :  1098.4 secs   av.it.:  13.2
      thresh= 0.262E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.397E-09

      iter #   3 total cpu time :  1101.6 secs   av.it.:  12.5
      thresh= 0.199E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.317E-11

      iter #   4 total cpu time :  1104.8 secs   av.it.:  12.8
      thresh= 0.178E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.557E-13

      iter #   5 total cpu time :  1108.0 secs   av.it.:  13.2
      thresh= 0.236E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.284E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 13 mode #  13

     Self-consistent Calculation

      iter #   1 total cpu time :  1110.3 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.927E-09

      iter #   2 total cpu time :  1113.6 secs   av.it.:  13.5
      thresh= 0.304E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.661E-09

      iter #   3 total cpu time :  1116.8 secs   av.it.:  12.5
      thresh= 0.257E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.110E-11

      iter #   4 total cpu time :  1120.1 secs   av.it.:  13.2
      thresh= 0.105E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.343E-13

      iter #   5 total cpu time :  1123.3 secs   av.it.:  13.0
      thresh= 0.185E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.123E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 14 mode #  14

     Self-consistent Calculation

      iter #   1 total cpu time :  1125.7 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.693E-08

      iter #   2 total cpu time :  1129.0 secs   av.it.:  13.5
      thresh= 0.833E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.837E-09

      iter #   3 total cpu time :  1132.2 secs   av.it.:  12.8
      thresh= 0.289E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.998E-10

      iter #   4 total cpu time :  1135.4 secs   av.it.:  12.8
      thresh= 0.999E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.889E-12

      iter #   5 total cpu time :  1138.6 secs   av.it.:  12.8
      thresh= 0.943E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.261E-13

      iter #   6 total cpu time :  1141.8 secs   av.it.:  12.8
      thresh= 0.162E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.305E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 15 mode #  15

     Self-consistent Calculation

      iter #   1 total cpu time :  1144.2 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.651E-08

      iter #   2 total cpu time :  1147.5 secs   av.it.:  13.5
      thresh= 0.807E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.411E-09

      iter #   3 total cpu time :  1150.8 secs   av.it.:  13.2
      thresh= 0.203E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.603E-10

      iter #   4 total cpu time :  1154.0 secs   av.it.:  12.5
      thresh= 0.777E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.474E-12

      iter #   5 total cpu time :  1157.3 secs   av.it.:  13.5
      thresh= 0.688E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.209E-13

      iter #   6 total cpu time :  1160.5 secs   av.it.:  12.8
      thresh= 0.144E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.352E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 16 mode #  16

     Self-consistent Calculation

      iter #   1 total cpu time :  1162.7 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.744E-09

      iter #   2 total cpu time :  1166.0 secs   av.it.:  13.5
      thresh= 0.273E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.505E-09

      iter #   3 total cpu time :  1169.2 secs   av.it.:  12.5
      thresh= 0.225E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.123E-11

      iter #   4 total cpu time :  1172.4 secs   av.it.:  12.8
      thresh= 0.111E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.310E-13

      iter #   5 total cpu time :  1175.6 secs   av.it.:  13.0
      thresh= 0.176E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.810E-15

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 17 mode #  17

     Self-consistent Calculation

      iter #   1 total cpu time :  1177.8 secs   av.it.:   4.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.505E-09

      iter #   2 total cpu time :  1181.1 secs   av.it.:  13.2
      thresh= 0.225E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.244E-09

      iter #   3 total cpu time :  1184.2 secs   av.it.:  12.8
      thresh= 0.156E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.443E-11

      iter #   4 total cpu time :  1187.4 secs   av.it.:  12.8
      thresh= 0.211E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.576E-13

      iter #   5 total cpu time :  1190.7 secs   av.it.:  13.2
      thresh= 0.240E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.273E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation # 18 mode #  18

     Self-consistent Calculation

      iter #   1 total cpu time :  1193.1 secs   av.it.:   6.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.350E-07

      iter #   2 total cpu time :  1196.3 secs   av.it.:  12.8
      thresh= 0.187E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.186E-07

      iter #   3 total cpu time :  1199.6 secs   av.it.:  12.2
      thresh= 0.136E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.117E-09

      iter #   4 total cpu time :  1202.7 secs   av.it.:  12.8
      thresh= 0.108E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.784E-12

      iter #   5 total cpu time :  1205.9 secs   av.it.:  12.5
      thresh= 0.886E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.112E-13

      iter #   6 total cpu time :  1209.2 secs   av.it.:  12.2
      thresh= 0.106E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.140E-15

     End of self-consistent calculation

     Convergence has been achieved 
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000  -0.508586465

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000  -0.508586465 ) 

 **************************************************************************
     omega( 1) =       5.243699 [THz] =     174.910964 [cm-1]
     omega( 2) =       5.266824 [THz] =     175.682354 [cm-1]
     omega( 3) =      12.684802 [THz] =     423.119465 [cm-1]
     omega( 4) =      12.698627 [THz] =     423.580592 [cm-1]
     omega( 5) =      22.923123 [THz] =     764.633090 [cm-1]
     omega( 6) =      22.926724 [THz] =     764.753188 [cm-1]
     omega( 7) =      31.440817 [THz] =    1048.752781 [cm-1]
     omega( 8) =      31.454042 [THz] =    1049.193908 [cm-1]
     omega( 9) =      38.081617 [THz] =    1270.266002 [cm-1]
     omega(10) =      38.083923 [THz] =    1270.342923 [cm-1]
     omega(11) =      39.202185 [THz] =    1307.644123 [cm-1]
     omega(12) =      39.202318 [THz] =    1307.648573 [cm-1]
     omega(13) =      42.119383 [THz] =    1404.951389 [cm-1]
     omega(14) =      42.119943 [THz] =    1404.970059 [cm-1]
     omega(15) =      87.312959 [THz] =    2912.446807 [cm-1]
     omega(16) =      87.320926 [THz] =    2912.712553 [cm-1]
     omega(17) =      88.494131 [THz] =    2951.846461 [cm-1]
     omega(18) =      88.494191 [THz] =    2951.848473 [cm-1]
 **************************************************************************

     Mode symmetry, C_s (m)     point group:

     omega(  1 -  1) =        174.9  [cm-1]   --> A''                
     omega(  2 -  2) =        175.7  [cm-1]   --> A'                 
     omega(  3 -  3) =        423.1  [cm-1]   --> A'                 
     omega(  4 -  4) =        423.6  [cm-1]   --> A''                
     omega(  5 -  5) =        764.6  [cm-1]   --> A''                
     omega(  6 -  6) =        764.8  [cm-1]   --> A'                 
     omega(  7 -  7) =       1048.8  [cm-1]   --> A''                
     omega(  8 -  8) =       1049.2  [cm-1]   --> A'                 
     omega(  9 -  9) =       1270.3  [cm-1]   --> A'                 
     omega( 10 - 10) =       1270.3  [cm-1]   --> A''                
     omega( 11 - 11) =       1307.6  [cm-1]   --> A'                 
     omega( 12 - 12) =       1307.6  [cm-1]   --> A''                
     omega( 13 - 13) =       1405.0  [cm-1]   --> A'                 
     omega( 14 - 14) =       1405.0  [cm-1]   --> A''                
     omega( 15 - 15) =       2912.4  [cm-1]   --> A'                 
     omega( 16 - 16) =       2912.7  [cm-1]   --> A''                
     omega( 17 - 17) =       2951.8  [cm-1]   --> A'                 
     omega( 18 - 18) =       2951.8  [cm-1]   --> A''                
 
     init_run     :      1.66s CPU      1.75s WALL (       3 calls)
     electrons    :     35.07s CPU     38.77s WALL (       3 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       3 calls)
     potinit      :      0.38s CPU      0.41s WALL (       3 calls)

     Called by electrons:
     c_bands      :     35.06s CPU     38.77s WALL (       3 calls)
     v_of_rho     :      0.05s CPU      0.05s WALL (       4 calls)

     Called by c_bands:
     init_us_2    :      0.80s CPU      0.80s WALL (    2036 calls)
     cegterg      :     33.48s CPU     36.96s WALL (      66 calls)

     Called by *egterg:
     h_psi        :     27.19s CPU     30.74s WALL (     996 calls)
     g_psi        :      0.27s CPU      0.26s WALL (     906 calls)
     cdiaghg      :      0.69s CPU      0.71s WALL (     930 calls)

     Called by h_psi:
     add_vuspsi   :      3.59s CPU      3.57s WALL (   23218 calls)

     General routines
     calbec       :     10.31s CPU     10.47s WALL (   46824 calls)
     fft          :      7.23s CPU      7.70s WALL (    1427 calls)
     ffts         :      9.55s CPU     10.24s WALL (    2016 calls)
     fftw         :    665.57s CPU    761.53s WALL (  282462 calls)
     davcio       :      0.21s CPU      4.74s WALL (   10488 calls)
 
     Parallel routines
     fft_scatter  :    269.57s CPU    328.16s WALL (  285905 calls)
 
     PHONON       : 18m 7.21s CPU    20m 9.43s WALL

     INITIALIZATION: 
     phq_setup    :      0.16s CPU      0.16s WALL (       4 calls)
     phq_init     :      0.96s CPU      0.98s WALL (       4 calls)
 
     phq_init     :      0.96s CPU      0.98s WALL (       4 calls)
     init_vloc    :      0.20s CPU      0.21s WALL (       4 calls)
     init_us_1    :      0.03s CPU      0.03s WALL (       4 calls)
 
     DYNAMICAL MATRIX:
     dynmat0      :      0.51s CPU      0.52s WALL (       4 calls)
     phqscf       :   1047.60s CPU   1165.73s WALL (       4 calls)
     dynmatrix    :      0.20s CPU      0.22s WALL (       4 calls)
 
     phqscf       :   1047.60s CPU   1165.73s WALL (       4 calls)
     solve_linter :   1038.43s CPU   1155.84s WALL (      72 calls)
     drhodv       :      7.82s CPU      8.35s WALL (      72 calls)
 
     dynmat0      :      0.51s CPU      0.52s WALL (       4 calls)
     dynmat_us    :      0.24s CPU      0.25s WALL (       4 calls)
     d2ionq       :      0.26s CPU      0.27s WALL (       4 calls)
 
     dynmat_us    :      0.24s CPU      0.25s WALL (       4 calls)
 
     phqscf       :   1047.60s CPU   1165.73s WALL (       4 calls)
     solve_linter :   1038.43s CPU   1155.84s WALL (      72 calls)
 
     solve_linter :   1038.43s CPU   1155.84s WALL (      72 calls)
     dvqpsi_us    :     16.93s CPU     19.21s WALL (     288 calls)
     ortho        :      3.51s CPU      3.61s WALL (    1620 calls)
     cgsolve      :    644.28s CPU    729.72s WALL (    1620 calls)
     incdrhoscf   :     57.65s CPU     65.57s WALL (    1620 calls)
     vpsifft      :     42.29s CPU     47.79s WALL (    1332 calls)
     dv_of_drho   :      6.81s CPU      7.30s WALL (     405 calls)
     mix_pot      :      2.70s CPU      5.87s WALL (     405 calls)
     ef_shift     :      0.94s CPU      1.05s WALL (     116 calls)
     localdos     :      2.30s CPU      2.52s WALL (      18 calls)
     psymdvscf    :    250.73s CPU    259.98s WALL (     405 calls)
 
     dvqpsi_us    :     16.93s CPU     19.21s WALL (     288 calls)
     dvqpsi_us_on :      0.08s CPU      0.10s WALL (     288 calls)
 
     cgsolve      :    644.28s CPU    729.72s WALL (    1620 calls)
     ch_psi       :    627.62s CPU    711.76s WALL (   22222 calls)
 
     ch_psi       :    627.62s CPU    711.76s WALL (   22222 calls)
     h_psiq       :    591.82s CPU    670.85s WALL (   22222 calls)
     last         :     33.13s CPU     34.89s WALL (   22222 calls)
 
     h_psiq       :    591.82s CPU    670.85s WALL (   22222 calls)
     firstfft     :    290.44s CPU    328.10s WALL (  115379 calls)
     secondfft    :    269.89s CPU    310.83s WALL (  115379 calls)
     add_vuspsi   :      3.59s CPU      3.57s WALL (   23218 calls)
 
     incdrhoscf   :     57.65s CPU     65.57s WALL (    1620 calls)
 
 
      General routines
     calbec       :     10.31s CPU     10.47s WALL (   46824 calls)
     fft          :      7.23s CPU      7.70s WALL (    1427 calls)
     ffts         :      9.55s CPU     10.24s WALL (    2016 calls)
     fftw         :    665.57s CPU    761.53s WALL (  282462 calls)
     davcio       :      0.21s CPU      4.74s WALL (   10488 calls)
     write_rec    :      8.32s CPU      9.15s WALL (     477 calls)
 
 
     PHONON       : 18m 7.21s CPU    20m 9.43s WALL

 
   This run was terminated on:  23:33: 8  11Apr2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
 &control
  title='Germanium'
  calculation='scf'
  restart_mode='from_scratch'
  outdir='/scratch'
  pseudo_dir='./'
  prefix='GEPH_dfpt'
  tprnfor=.true.
  etot_conv_thr=1.0d-12
  ekin_conv_thr=1.0d-11
  forc_conv_thr=1.0d-10
 /
 &system
  ibrav=0
  celldm(1)=4.8377
  nat=6
  ntyp=2
  ecutwfc=100
  occupations='smearing'
  smearing='gaussian'
  degauss=0.02
  nbnd=10
 /
 &electrons
  conv_thr=1.0d-15
  mixing_beta=0.5
 /
ATOMIC_SPECIES
 CA 12.0107 C.pz-vbc.UPF
 HA 1.00794 H.pz-vbc.UPF
ATOMIC_POSITIONS crystal
 CA 0.092751 0.136827 0
 HA 0.151234 0.118709 0
 HA 0.0889178 0.226201 0
 CA 0.0592482 0.0931438 0.5
 HA 0.000765151 0.111258 0.5
 HA 0.0630842 0.00376941 0.5
K_POINTS automatic
 1 1 6 0 0 0
CELL_PARAMETERS cubic
 7.235 0 0
 0 4.82425 0
 0 0 0.983117
-------------- next part --------------

     Program PWSCF v.5.0.2 (svn rev. 9392) starts on 11Apr2014 at 23:12:39 

     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    32 processors
     R & G space division:  proc/nbgrp/npool/nimage =      32

     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 ./dfpt_6x/100_6_1/pw.in
               file H.pz-vbc.UPF: wavefunction(s)  1S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     scalapack distributed-memory algorithm (size of sub-group:  4*  4 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         811     811    230                16400    16400    2477
     Max         813     813    232                16401    16401    2478
     Sum       26003   26003   7389               524829   524829   79285
 

     Title: 
     Germanium                                                                  


     bravais-lattice index     =            0
     lattice parameter (alat)  =       4.8377  a.u.
     unit-cell volume          =    3884.9939 (a.u.)^3
     number of atoms/cell      =            6
     number of atomic types    =            2
     number of electrons       =        12.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =     100.0000  Ry
     charge density cutoff     =     400.0000  Ry
     convergence threshold     =      1.0E-15
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00

     celldm(1)=   4.837700  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) = (   7.235000   0.000000   0.000000 )  
               a(2) = (   0.000000   4.824250   0.000000 )  
               a(3) = (   0.000000   0.000000   0.983117 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.138217  0.000000  0.000000 )  
               b(2) = (  0.000000  0.207286  0.000000 )  
               b(3) = (  0.000000  0.000000  1.017173 )  


     PseudoPot. # 1 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

     PseudoPot. # 2 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: 

     atomic species   valence    mass     pseudopotential
        CA             4.00    12.01070     C ( 1.00)
        HA             1.00     1.00794     H ( 1.00)

      2 Sym. Ops. (no inversion) found
          (note:  2 additional sym.ops. were found but ignored
           their fractional translations are incommensurate with FFT grid)


   Cartesian axes

     site n.     atom                  positions (alat units)
         1           CA  tau(   1) = (   0.6710535   0.6600877   0.0000000  )
         2           HA  tau(   2) = (   1.0941780   0.5726819   0.0000000  )
         3           HA  tau(   3) = (   0.6433203   1.0912502   0.0000000  )
         4           CA  tau(   4) = (   0.4286607   0.4493490   0.4915585  )
         5           HA  tau(   5) = (   0.0055359   0.5367364   0.4915585  )
         6           HA  tau(   6) = (   0.4564142   0.0181846   0.4915585  )

     number of k points=     4  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.3333333
        k(    2) = (   0.0000000   0.0000000   0.1695288), wk =   0.6666667
        k(    3) = (   0.0000000   0.0000000   0.3390576), wk =   0.6666667
        k(    4) = (   0.0000000   0.0000000  -0.5085865), wk =   0.3333333

     Dense  grid:   524829 G-vectors     FFT dimensions: ( 225, 150,  32)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.31 Mb     (   2046,   10)
        NL pseudopotentials             0.06 Mb     (   2046,    2)
        Each V/rho on FFT grid          0.51 Mb     (  33750)
        Each G-vector array             0.13 Mb     (  16401)
        G-vector shells                 0.06 Mb     (   8361)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         1.25 Mb     (   2046,   40)
        Each subspace H/S matrix        0.00 Mb     (  10,  10)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      2,   10)
        Arrays for rho mixing           4.12 Mb     (  33750,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.059403

     starting charge   11.99984, renormalised to   12.00000

     negative rho (up, down):  0.594E-01 0.000E+00
     Starting wfc are   12 randomized atomic wfcs

     total cpu time spent up to now is        1.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.5

     negative rho (up, down):  0.295E-01 0.000E+00

     total cpu time spent up to now is        2.5 secs

     total energy              =     -27.28518976 Ry
     Harris-Foulkes estimate   =     -27.75867803 Ry
     estimated scf accuracy    <       0.82992785 Ry

     iteration #  2     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  6.92E-03,  avg # of iterations =  3.5

     negative rho (up, down):  0.157E-01 0.000E+00

     total cpu time spent up to now is        3.7 secs

     total energy              =     -27.44186429 Ry
     Harris-Foulkes estimate   =     -27.46862407 Ry
     estimated scf accuracy    <       0.06767251 Ry

     iteration #  3     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  5.64E-04,  avg # of iterations =  5.8

     negative rho (up, down):  0.203E-02 0.000E+00

     total cpu time spent up to now is        5.0 secs

     total energy              =     -27.44453996 Ry
     Harris-Foulkes estimate   =     -27.44875095 Ry
     estimated scf accuracy    <       0.01020928 Ry

     iteration #  4     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  8.51E-05,  avg # of iterations =  5.5

     negative rho (up, down):  0.126E-02 0.000E+00

     total cpu time spent up to now is        6.2 secs

     total energy              =     -27.44573063 Ry
     Harris-Foulkes estimate   =     -27.44584231 Ry
     estimated scf accuracy    <       0.00020857 Ry

     iteration #  5     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.74E-06,  avg # of iterations =  9.2

     negative rho (up, down):  0.253E-03 0.000E+00

     total cpu time spent up to now is        8.0 secs

     total energy              =     -27.44578801 Ry
     Harris-Foulkes estimate   =     -27.44578515 Ry
     estimated scf accuracy    <       0.00001065 Ry

     iteration #  6     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  8.87E-08,  avg # of iterations =  5.0

     negative rho (up, down):  0.568E-04 0.000E+00

     total cpu time spent up to now is        9.3 secs

     total energy              =     -27.44578962 Ry
     Harris-Foulkes estimate   =     -27.44578970 Ry
     estimated scf accuracy    <       0.00000135 Ry

     iteration #  7     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.13E-08,  avg # of iterations =  4.5

     negative rho (up, down):  0.507E-05 0.000E+00

     total cpu time spent up to now is       10.5 secs

     total energy              =     -27.44579008 Ry
     Harris-Foulkes estimate   =     -27.44578990 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  8     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.18E-10,  avg # of iterations =  4.0

     negative rho (up, down):  0.347E-06 0.000E+00

     total cpu time spent up to now is       11.6 secs

     total energy              =     -27.44578998 Ry
     Harris-Foulkes estimate   =     -27.44579009 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     iteration #  9     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.87E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.6 secs

     total energy              =     -27.44578998 Ry
     Harris-Foulkes estimate   =     -27.44578998 Ry
     estimated scf accuracy    <          2.2E-10 Ry

     iteration # 10     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.80E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       13.6 secs

     total energy              =     -27.44578998 Ry
     Harris-Foulkes estimate   =     -27.44578998 Ry
     estimated scf accuracy    <          1.6E-11 Ry

     iteration # 11     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.31E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.6 secs

     total energy              =     -27.44578998 Ry
     Harris-Foulkes estimate   =     -27.44578998 Ry
     estimated scf accuracy    <          1.9E-13 Ry

     iteration # 12     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       15.5 secs

     total energy              =     -27.44578998 Ry
     Harris-Foulkes estimate   =     -27.44578998 Ry
     estimated scf accuracy    <          2.2E-14 Ry

     iteration # 13     ecut=   100.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is       16.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 65727 PWs)   bands (ev):

   -19.9522 -13.7940 -11.8224  -7.3912  -7.0603  -6.4965  -0.3044   0.0206
     0.1632   0.5734

          k = 0.0000 0.0000 0.1695 ( 65633 PWs)   bands (ev):

   -19.4789 -13.4807 -11.3517  -8.4051  -7.4634  -6.9673   0.1885   0.6523
     0.7950   1.2250

          k = 0.0000 0.0000 0.3391 ( 65535 PWs)   bands (ev):

   -18.0799 -13.5118 -10.6246 -10.0461  -8.1247  -7.1438   1.3404   2.5168
     2.6798   2.9415

          k = 0.0000 0.0000-0.5086 ( 65460 PWs)   bands (ev):

   -15.8594 -15.8594  -9.6272  -9.6272  -8.3355  -8.3355   3.3960   3.3960
     4.3355   4.3355

     the Fermi energy is    -4.6363 ev

!    total energy              =     -27.44578998 Ry
     Harris-Foulkes estimate   =     -27.44578998 Ry
     estimated scf accuracy    <          9.9E-16 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -161.76307635 Ry
     hartree contribution      =      82.29655870 Ry
     xc contribution           =      -9.72927940 Ry
     ewald contribution        =      61.75000708 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     convergence has been achieved in  13 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00001036   -0.00001121    0.00000000
     atom    2 type  2   force =    -0.00000706    0.00000213    0.00000000
     atom    3 type  2   force =     0.00000277    0.00000656    0.00000000
     atom    4 type  1   force =    -0.00000254    0.00000400    0.00000000
     atom    5 type  2   force =     0.00000087   -0.00000129    0.00000000
     atom    6 type  2   force =    -0.00000441   -0.00000018    0.00000000

     Total force =     0.000020     Total SCF correction =     0.000001

     Writing output data file GEPH_dfpt.save
 
     init_run     :      0.84s CPU      0.91s WALL (       1 calls)
     electrons    :     13.68s CPU     15.16s WALL (       1 calls)
     forces       :      0.11s CPU      0.12s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.30s CPU      0.36s WALL (       1 calls)
     potinit      :      0.11s CPU      0.11s WALL (       1 calls)

     Called by electrons:
     c_bands      :     10.51s CPU     11.62s WALL (      13 calls)
     sum_band     :      1.63s CPU      1.81s WALL (      13 calls)
     v_of_rho     :      0.15s CPU      0.17s WALL (      14 calls)
     mix_rho      :      0.19s CPU      0.21s WALL (      13 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.04s WALL (     112 calls)
     cegterg      :     10.48s CPU     11.57s WALL (      52 calls)

     Called by *egterg:
     h_psi        :      7.95s CPU      8.97s WALL (     256 calls)
     g_psi        :      0.06s CPU      0.06s WALL (     200 calls)
     cdiaghg      :      0.98s CPU      0.99s WALL (     252 calls)

     Called by h_psi:
     add_vuspsi   :      0.03s CPU      0.04s WALL (     256 calls)

     General routines
     calbec       :      0.08s CPU      0.09s WALL (     260 calls)
     fft          :      0.27s CPU      0.30s WALL (      57 calls)
     fftw         :      8.57s CPU      9.72s WALL (    3612 calls)
     davcio       :      0.00s CPU      0.04s WALL (     164 calls)
 
     Parallel routines
     fft_scatter  :      3.62s CPU      4.37s WALL (    3669 calls)
 
     PWSCF        :    14.92s CPU        16.58s WALL

 
   This run was terminated on:  23:12:56  11Apr2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
Germanium
 &inputph
  tr2_ph=1.0d-14
  ldisp=.true.
  nq1=1
  nq2=1
  nq3=6
  amass(1)=12.0107
  amass(2)=1.00794
  prefix='GEPH_dfpt'
  outdir='/scratch'
  fildyn='./dfpt_6x/ge.dyn'
 /


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