[Pw_forum] Help ph.x

Albert Aniagyei albertaniagyei at yahoo.com
Thu Nov 13 17:02:44 CET 2014


On 11/13/2014 12:00 PM, Albert Aniagyei wrote:
> Hi all,
>  l am running ph.x on triplet oxygen molecule. But l dont seem to 
> understand the output file since am seeing several imaginery frequencies.
> I have attached the scf and ph.x inputs and output files
>
> Can anyone help?
>
> ...
>  Albert Aniagyei,PhD student
> Computational and Theoretical Chemistry Group
> Kwame Nkrumah University of Science and Technology
> Kumasi-Ghana
>

-- 
Albert Aniagyei,PhD student
Computational and Theoretical Chemistry Group
Kwame Nkrumah University of Science and Technology
Kumasi-Ghana

-------------- next part --------------
Dynamical matrix file
                                                                           
  1    2  0  1.8897259  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
Basis vectors
     10.000000000    0.000000000    0.000000000
      0.000000000   10.000000000    0.000000000
      0.000000000    0.000000000   10.000000000
           1  'O   '    14577.639208663566     
    1    1      5.6148628280      5.0000000000      5.0000000000
    2    1      4.3851371720      5.0000000000      5.0000000000

     Dynamical  Matrix in cartesian axes

     q = (    0.000000000   0.000000000   0.000000000 ) 

    1    1
  1.44344003  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000   -0.02156911  0.00000000   -0.00000000  0.00000000
  0.00000000  0.00000000   -0.00000000  0.00000000   -0.02156911  0.00000000
    1    2
 -1.47144932  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000   -0.01791142  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000   -0.01791142  0.00000000
    2    1
 -1.47144932  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000   -0.01791142  0.00000000   -0.00000000  0.00000000
  0.00000000  0.00000000   -0.00000000  0.00000000   -0.01791142  0.00000000
    2    2
  1.44344003  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000   -0.02156911  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000   -0.02156911  0.00000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     omega( 1) =      -5.414355 [THz] =    -180.603437 [cm-1]
 ( -0.015158  0.000000  0.706944  0.000000 -0.000019  0.000000 ) 
 ( -0.015158  0.000000  0.706944  0.000000  0.000019  0.000000 ) 
     omega( 2) =      -5.414123 [THz] =    -180.595709 [cm-1]
 (  0.000000  0.000000 -0.000024  0.000000 -0.707107  0.000000 ) 
 ( -0.000000  0.000000  0.000024  0.000000 -0.707107  0.000000 ) 
     omega( 3) =      -4.559778 [THz] =    -152.097814 [cm-1]
 (  0.706940  0.000000  0.015158  0.000000  0.002335  0.000000 ) 
 (  0.706940  0.000000  0.015158  0.000000 -0.002335  0.000000 ) 
     omega( 4) =      -1.647943 [THz] =     -54.969457 [cm-1]
 ( -0.002335  0.000000 -0.000031  0.000000  0.707103  0.000000 ) 
 ( -0.002335  0.000000 -0.000031  0.000000 -0.707103  0.000000 ) 
     omega( 5) =      -1.647825 [THz] =     -54.965527 [cm-1]
 (  0.000000  0.000000  0.707107  0.000000 -0.000024  0.000000 ) 
 ( -0.000000  0.000000 -0.707107  0.000000 -0.000024  0.000000 ) 
     omega( 6) =      46.520296 [THz] =    1551.750060 [cm-1]
 ( -0.707107  0.000000  0.000000  0.000000 -0.000000  0.000000 ) 
 (  0.707107  0.000000 -0.000000  0.000000 -0.000000  0.000000 ) 
 **************************************************************************
-------------- next part --------------
phonons of O2 at gamma
&inputph
  tr2_ph=1.0d-14,
  prefix='Oxygen',
  amass(1)=15.994 ,,
  outdir='./tmp'
  fildyn='O.dynG',
  trans= .true.
 /
0.000000 0.000000 0.000000

-------------- next part --------------

     Program PHONON v.5.0.2 (svn rev. 9392) starts on 12Nov2014 at 18: 1:42 

     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

     Serial version

     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  PW   PBE  PBE ( 1 4 3 4 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        7129    4537   1129               450991   230389   28671


     negative rho (up, down):  0.973E-02 0.508E-02

     Calculation of q =    0.0000000   0.0000000   0.0000000

                                                                                

     bravais-lattice index     =            0
     lattice parameter (alat)  =       1.8897  a.u.
     unit-cell volume          =    6748.3321 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cut-off    =      40.0000  Ry
     charge density cut-off    =     250.0000  Ry
     convergence threshold     =      1.0E-14
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1 4 3 4 0)
     EXX-fraction              =        0.00


     celldm(1)=    1.88973  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) = ( 10.0000  0.0000  0.0000 )  
               a(2) = (  0.0000 10.0000  0.0000 )  
               a(3) = (  0.0000  0.0000 10.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.1000  0.0000  0.0000 )  
               b(2) = (  0.0000  0.1000  0.0000 )  
               b(3) = (  0.0000  0.0000  0.1000 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (alat units)
        1        O   15.9940   tau( 1) = (    5.61486    5.00000    5.00000  )
        2        O   15.9940   tau( 2) = (    4.38514    5.00000    5.00000  )

     Computing dynamical matrix for 
                    q = (   0.0000000   0.0000000   0.0000000 )

     17 Sym.Ops. (with q -> -q+G )


     G cutoff =   22.6140  ( 450991 G-vectors)     FFT grid: ( 96, 96, 96)
     G cutoff =   14.4730  ( 230389 G-vectors)  smooth grid: ( 80, 80, 80)

     number of k points=     2  Fermi-Dirac smearing, width (Ry)=  0.0030
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000
        k(    2) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     PseudoPot. # 1 for O  read from file:
     /home/mmc13/albert/pseudo/O.pbe-van_ak.UPF
     MD5 check sum: b3bd5b423a8218f475a9b6107bb6a37c
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     k=gamma and q=gamma tricks are used


     Atomic displacements:
     There are   6 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 - Calculated using symmetry

     Representation     5      1 modes - Calculated using symmetry

     Representation     6      1 modes - Calculated using symmetry



     Alpha used in Ewald sum =   2.5000
     PHONON       :  1m28.03s CPU     1m31.14s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ry) =    -0.1987E+07     0.4736E+02

      iter #   1 total cpu time :   114.1 secs   av.it.:   7.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.854E-06

     Pert. #  1: Fermi energy shift (Ry) =     0.4122E+05    -0.3551E+02

      iter #   2 total cpu time :   137.0 secs   av.it.:  12.0
      thresh= 0.924E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.393E-06

     Pert. #  1: Fermi energy shift (Ry) =     0.5513E+05     0.9551E+02

      iter #   3 total cpu time :   159.1 secs   av.it.:  12.5
      thresh= 0.627E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.715E-06

     Pert. #  1: Fermi energy shift (Ry) =     0.6486E+05     0.1115E+02

      iter #   4 total cpu time :   180.7 secs   av.it.:  11.5
      thresh= 0.845E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.686E-08

     Pert. #  1: Fermi energy shift (Ry) =     0.4876E+05     0.1437E+02

      iter #   5 total cpu time :   202.8 secs   av.it.:  12.0
      thresh= 0.828E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.174E-09

     Pert. #  1: Fermi energy shift (Ry) =     0.4673E+05     0.1506E+02

      iter #   6 total cpu time :   224.7 secs   av.it.:  12.0
      thresh= 0.132E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.603E-11

     Pert. #  1: Fermi energy shift (Ry) =     0.4666E+05     0.1528E+02

      iter #   7 total cpu time :   246.2 secs   av.it.:  11.5
      thresh= 0.246E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.163E-12

     Pert. #  1: Fermi energy shift (Ry) =     0.4664E+05     0.1532E+02

      iter #   8 total cpu time :   267.1 secs   av.it.:  12.5
      thresh= 0.404E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.224E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  2 mode #   2

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ry) =     0.1044E+03     0.4899E+02

      iter #   1 total cpu time :   290.1 secs   av.it.:   7.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.579E-06

     Pert. #  1: Fermi energy shift (Ry) =     0.3000E+03    -0.2682E+03

      iter #   2 total cpu time :   312.0 secs   av.it.:  12.0
      thresh= 0.761E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.111E-06

     Pert. #  1: Fermi energy shift (Ry) =     0.4817E+03    -0.7744E+02

      iter #   3 total cpu time :   333.6 secs   av.it.:  11.0
      thresh= 0.334E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.440E-08

     Pert. #  1: Fermi energy shift (Ry) =     0.6870E+02     0.1400E+02

      iter #   4 total cpu time :   356.3 secs   av.it.:  12.0
      thresh= 0.663E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.553E-11

     Pert. #  1: Fermi energy shift (Ry) =     0.9454E+02     0.2459E+02

      iter #   5 total cpu time :   376.9 secs   av.it.:  11.0
      thresh= 0.235E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.683E-12

     Pert. #  1: Fermi energy shift (Ry) =     0.9356E+02     0.2434E+02

      iter #   6 total cpu time :   398.9 secs   av.it.:  12.5
      thresh= 0.826E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.155E-14

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #  3 mode #   3

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ry) =    -0.8739E+02    -0.4907E+02

      iter #   1 total cpu time :   421.0 secs   av.it.:   7.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.579E-06

     Pert. #  1: Fermi energy shift (Ry) =     0.7869E+02    -0.4301E+03

      iter #   2 total cpu time :   442.5 secs   av.it.:  12.0
      thresh= 0.761E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.111E-06

     Pert. #  1: Fermi energy shift (Ry) =    -0.1904E+03    -0.2528E+03

      iter #   3 total cpu time :   463.3 secs   av.it.:  11.0
      thresh= 0.334E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.440E-08

     Pert. #  1: Fermi energy shift (Ry) =    -0.6708E+02     0.2261E+02

      iter #   4 total cpu time :   485.8 secs   av.it.:  12.0
      thresh= 0.663E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.553E-11

     Pert. #  1: Fermi energy shift (Ry) =    -0.8334E+02     0.4903E+01

      iter #   5 total cpu time :   507.2 secs   av.it.:  11.0
      thresh= 0.235E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.683E-12

     Pert. #  1: Fermi energy shift (Ry) =    -0.8307E+02     0.5923E+01

      iter #   6 total cpu time :   529.2 secs   av.it.:  12.5
      thresh= 0.826E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.150E-14

     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) =      -5.414355 [THz] =    -180.603437 [cm-1]
     omega( 2) =      -5.414123 [THz] =    -180.595709 [cm-1]
     omega( 3) =      -4.559778 [THz] =    -152.097814 [cm-1]
     omega( 4) =      -1.647943 [THz] =     -54.969457 [cm-1]
     omega( 5) =      -1.647825 [THz] =     -54.965527 [cm-1]
     omega( 6) =      46.520296 [THz] =    1551.750060 [cm-1]
 **************************************************************************

     Mode symmetry, D_4h(4/mmm) point group:

     omega(  1 -  1) =       -180.6  [cm-1]   -->   ?
     omega(  2 -  2) =       -180.6  [cm-1]   -->   ?
     omega(  3 -  3) =       -152.1  [cm-1]   -->   ?
     omega(  4 -  4) =        -55.0  [cm-1]   -->   ?
     omega(  5 -  5) =        -55.0  [cm-1]   -->   ?
     omega(  6 -  6) =       1551.8  [cm-1]   --> A_1g X_1  M_1   R  

     PHONON       :  8m24.28s CPU     8m50.53s WALL

     INITIALIZATION: 
     phq_setup    :     11.34s CPU     11.43s WALL (       1 calls)
     phq_init     :     70.62s CPU     73.42s WALL (       1 calls)

     phq_init     :     70.62s CPU     73.42s WALL (       1 calls)
     init_vloc    :      0.08s CPU      0.08s WALL (       1 calls)
     init_us_1    :      0.19s CPU      0.19s WALL (       1 calls)
     newd         :      1.43s CPU      1.45s WALL (       1 calls)
     dvanqq       :     24.71s CPU     24.79s WALL (       1 calls)
     drho         :     24.08s CPU     25.10s WALL (       1 calls)

     DYNAMICAL MATRIX:
     dynmat0      :      2.93s CPU      3.01s WALL (       1 calls)
     phqscf       :    416.25s CPU    439.26s WALL (       1 calls)
     dynmatrix    :      0.01s CPU      0.04s WALL (       1 calls)

     phqscf       :    416.25s CPU    439.26s WALL (       1 calls)
     solve_linter :    414.09s CPU    436.54s WALL (       3 calls)
     drhodv       :      2.13s CPU      2.18s WALL (       3 calls)

     dynmat0      :      2.93s CPU      3.01s WALL (       1 calls)
     dynmat_us    :      2.46s CPU      2.50s WALL (       1 calls)
     d2ionq       :      0.46s CPU      0.48s WALL (       1 calls)

     dynmat_us    :      2.46s CPU      2.50s WALL (       1 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :    416.25s CPU    439.26s WALL (       1 calls)
     solve_linter :    414.09s CPU    436.54s WALL (       3 calls)

     solve_linter :    414.09s CPU    436.54s WALL (       3 calls)
     dvqpsi_us    :      5.85s CPU      5.89s WALL (       6 calls)
     ortho        :      4.39s CPU      4.42s WALL (      40 calls)
     cgsolve      :    203.55s CPU    204.63s WALL (      40 calls)
     incdrhoscf   :     14.52s CPU     14.59s WALL (      40 calls)
     addusddens   :     63.46s CPU     65.31s WALL (      26 calls)
     vpsifft      :     10.45s CPU     10.51s WALL (      34 calls)
     dv_of_drho   :     57.09s CPU     61.12s WALL (      20 calls)
     mix_pot      :      5.94s CPU     15.17s WALL (      20 calls)
     ef_shift     :      5.69s CPU      5.84s WALL (      23 calls)
     localdos     :      9.07s CPU      9.38s WALL (       3 calls)
     newdq        :     38.82s CPU     40.03s WALL (      20 calls)
     adddvscf     :      1.30s CPU      1.30s WALL (      34 calls)
     drhodvus     :      0.29s CPU      2.57s WALL (       3 calls)

     dvqpsi_us    :      5.85s CPU      5.89s WALL (       6 calls)
     dvqpsi_us_on :      0.47s CPU      0.47s WALL (       6 calls)

     cgsolve      :    203.55s CPU    204.63s WALL (      40 calls)
     ch_psi       :    197.43s CPU    198.47s WALL (     591 calls)

     ch_psi       :    197.43s CPU    198.47s WALL (     591 calls)
     h_psiq       :    173.37s CPU    174.30s WALL (     591 calls)
     last         :     22.62s CPU     22.72s WALL (     591 calls)

     h_psiq       :    173.37s CPU    174.30s WALL (     591 calls)
     firstfft     :     73.79s CPU     74.19s WALL (    2778 calls)
     secondfft    :     61.67s CPU     61.99s WALL (    2778 calls)
     add_vuspsi   :      7.25s CPU      7.29s WALL (     591 calls)

     incdrhoscf   :     14.52s CPU     14.59s WALL (      40 calls)
     addusdbec    :      1.90s CPU      1.90s WALL (      52 calls)

     drhodvus     :      0.29s CPU      2.57s WALL (       3 calls)

      General routines
     calbec       :     18.67s CPU     18.76s WALL (    1324 calls)
     fft          :     47.13s CPU     47.34s WALL (     727 calls)
     ffts         :      5.53s CPU      5.59s WALL (     166 calls)
     fftw         :    131.57s CPU    132.23s WALL (    6740 calls)
     cinterpolate :     11.77s CPU     11.93s WALL (      98 calls)
     davcio       :      0.01s CPU     12.48s WALL (     372 calls)
     write_rec    :      0.14s CPU      1.89s WALL (      23 calls)


     PHONON       :  8m24.28s CPU     8m50.53s WALL


   This run was terminated on:  18:10:33  12Nov2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&CONTROL
       title = 'Oxygen' ,
       calculation = 'scf' ,
       restart_mode = 'from_scratch' ,
       outdir = './tmp' ,
       pseudo_dir = '/home/mmc13/albert/pseudo' ,
       prefix = 'Oxygen',
       tstress = .true. ,
       tprnfor = .true. ,
       nstep = 1000
/
 &SYSTEM
       ibrav = 0,
       celldm(1) = 1.8897259,
       nat = 2,
       ntyp = 1 ,
       ecutwfc = 40,
       ecutrho = 250,
       occupations ='smearing',
       smearing ='fermi-dirac',
       degauss = 0.003,
       nbnd = 16 ,
       nspin = 2 ,
       starting_magnetization = 0.5           
/
 &ELECTRONS				
  conv_thr = 1.0D-8
  mixing_beta = 0.5,
  startingwfc = 'atomic+random'
/
 &IONS
/
ATOMIC_SPECIES
O    15.9940     O.pbe-van_ak.UPF
ATOMIC_POSITIONS (alat)
O        5.614862828   5.000000000   5.000000000
O        4.385137172   5.000000000   5.000000000
K_POINTS automatic
1 1 1  0 0 0
CELL_PARAMETERS (alat)
10.0000  0.0000   0.0000
0.0000 10.0000   0.0000
0.0000  0.0000   10.0000


-------------- next part --------------

     Program PWSCF v.5.0.2 (svn rev. 9392) starts on 12Nov2014 at 17:53:43 

     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

     Serial version

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

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        7129    4537   1129               450991   230389   28671


     Title: 
     Oxygen                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       1.8897  a.u.
     unit-cell volume          =    6748.3321 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        12.00
     number of Kohn-Sham states=           16
     kinetic-energy cutoff     =      40.0000  Ry
     charge density cutoff     =     250.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1 4 3 4 0)
     EXX-fraction              =        0.00

     celldm(1)=   1.889726  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) = (  10.000000   0.000000   0.000000 )  
               a(2) = (   0.000000  10.000000   0.000000 )  
               a(3) = (   0.000000   0.000000  10.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  0.100000  0.000000  0.000000 )  
               b(2) = (  0.000000  0.100000  0.000000 )  
               b(3) = (  0.000000  0.000000  0.100000 )  


     PseudoPot. # 1 for O  read from file:
     /home/mmc13/albert/pseudo/O.pbe-van_ak.UPF
     MD5 check sum: 78c19812648e8988a0fe644b0f25305e
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     atomic species   valence    mass     pseudopotential
        O              6.00    15.99400     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        O            0.500

     16 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   5.6148628   5.0000000   5.0000000  )
         2           O   tau(   2) = (   4.3851372   5.0000000   5.0000000  )

     number of k points=     2  Fermi-Dirac smearing, width (Ry)=  0.0030
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000
        k(    2) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:   450991 G-vectors     FFT dimensions: (  96,  96,  96)

     Smooth grid:   230389 G-vectors     FFT dimensions: (  80,  80,  80)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         7.00 Mb     (  28671,   16)
        NL pseudopotentials             7.00 Mb     (  28671,   16)
        Each V/rho on FFT grid         27.00 Mb     ( 884736,   2)
        Each G-vector array             3.44 Mb     ( 450991)
        G-vector shells                 0.01 Mb     (   1888)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        28.00 Mb     (  28671,   64)
        Each subspace H/S matrix        0.06 Mb     (  64,  64)
        Each <psi_i|beta_j> matrix      0.00 Mb     (     16,   16)
        Arrays for rho mixing         108.00 Mb     ( 884736,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.006936
     Check: negative starting charge=(component2):   -0.002312

     starting charge   12.00000, renormalised to   12.00000

     negative rho (up, down):  0.694E-02 0.231E-02
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is       10.0 secs

     per-process dynamical memory:   242.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  9.0

     negative rho (up, down):  0.130E-02 0.115E-02

     total cpu time spent up to now is       36.5 secs

     total energy              =     -63.79562453 Ry
     Harris-Foulkes estimate   =     -63.62176698 Ry
     estimated scf accuracy    <       0.19269154 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.10 Bohr mag/cell

     iteration #  2     ecut=    40.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.61E-03,  avg # of iterations =  1.0

     negative rho (up, down):  0.676E-02 0.332E-02

     total cpu time spent up to now is       51.7 secs

     total energy              =     -63.86576253 Ry
     Harris-Foulkes estimate   =     -63.80226653 Ry
     estimated scf accuracy    <       0.04437460 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.07 Bohr mag/cell

     iteration #  3     ecut=    40.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  3.70E-04,  avg # of iterations =  4.0

     negative rho (up, down):  0.805E-02 0.410E-02

     total cpu time spent up to now is       68.1 secs

     total energy              =     -63.87084469 Ry
     Harris-Foulkes estimate   =     -63.86963024 Ry
     estimated scf accuracy    <       0.00157739 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.07 Bohr mag/cell

     iteration #  4     ecut=    40.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.31E-05,  avg # of iterations = 13.0

     negative rho (up, down):  0.878E-02 0.456E-02

     total cpu time spent up to now is       90.7 secs

     total energy              =     -63.87115375 Ry
     Harris-Foulkes estimate   =     -63.87109447 Ry
     estimated scf accuracy    <       0.00015175 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.06 Bohr mag/cell

     iteration #  5     ecut=    40.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  1.26E-06,  avg # of iterations =  8.0

     negative rho (up, down):  0.922E-02 0.481E-02

     total cpu time spent up to now is      108.4 secs

     total energy              =     -63.87120525 Ry
     Harris-Foulkes estimate   =     -63.87119078 Ry
     estimated scf accuracy    <       0.00000922 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.06 Bohr mag/cell

     iteration #  6     ecut=    40.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  7.68E-08,  avg # of iterations =  2.5

     negative rho (up, down):  0.946E-02 0.494E-02

     total cpu time spent up to now is      124.7 secs

     total energy              =     -63.87121085 Ry
     Harris-Foulkes estimate   =     -63.87120841 Ry
     estimated scf accuracy    <       0.00000304 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.06 Bohr mag/cell

     iteration #  7     ecut=    40.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  2.53E-08,  avg # of iterations =  2.5

     negative rho (up, down):  0.959E-02 0.501E-02

     total cpu time spent up to now is      141.1 secs

     total energy              =     -63.87121218 Ry
     Harris-Foulkes estimate   =     -63.87121179 Ry
     estimated scf accuracy    <       0.00000008 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.06 Bohr mag/cell

     iteration #  8     ecut=    40.00 Ry     beta=0.50
     Davidson diagonalization with overlap
     ethr =  7.02E-10,  avg # of iterations =  2.0

     negative rho (up, down):  0.973E-02 0.508E-02

     total cpu time spent up to now is      156.5 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 ( 28671 PWs)   bands (ev):

   -32.4825 -20.5049 -13.2940 -13.2386 -13.2386  -6.8705  -6.8705  -0.6667
     0.6268   0.7825   0.7825   0.8027   0.8960   0.8972   1.8267   2.1952

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 ( 28671 PWs)   bands (ev):

   -31.2215 -18.6574 -12.3173 -11.2406 -11.2406  -4.3832  -4.3832  -0.5614
     0.8182   0.8993   0.8994   0.9051   0.9694   1.0030   2.0946   2.3232

     the Fermi energy is    -5.7910 ev

!    total energy              =     -63.87121224 Ry
     Harris-Foulkes estimate   =     -63.87121221 Ry
     estimated scf accuracy    <          8.6E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -123.09764292 Ry
     hartree contribution      =      63.37683401 Ry
     xc contribution           =     -13.63629345 Ry
     ewald contribution        =       9.48589011 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.06 Bohr mag/cell

     convergence has been achieved in   8 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =    -0.00059781   -0.00000000    0.00000000
     atom    2 type  1   force =     0.00059781    0.00000000    0.00000000

     Total force =     0.000845     Total SCF correction =     0.000409
     SCF correction compared to forces is large: reduce conv_thr to get better values


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.67
  -0.00000472   0.00000000   0.00000000         -0.69      0.00      0.00
   0.00000000  -0.00000444   0.00000000          0.00     -0.65      0.00
   0.00000000   0.00000000  -0.00000444          0.00      0.00     -0.65


     Writing output data file Oxygen.save

     init_run     :      9.66s CPU      9.92s WALL (       1 calls)
     electrons    :    143.73s CPU    146.45s WALL (       1 calls)
     forces       :      5.71s CPU      5.77s WALL (       1 calls)
     stress       :     18.89s CPU     19.10s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      2.25s CPU      2.28s WALL (       1 calls)
     potinit      :      4.50s CPU      4.63s WALL (       1 calls)

     Called by electrons:
     c_bands      :     62.35s CPU     63.55s WALL (       8 calls)
     sum_band     :     29.74s CPU     30.22s WALL (       8 calls)
     v_of_rho     :     33.46s CPU     34.05s WALL (       9 calls)
     newd         :     16.77s CPU     17.02s WALL (       9 calls)
     mix_rho      :      3.80s CPU      3.90s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.77s CPU      0.78s WALL (      38 calls)
     cegterg      :     61.56s CPU     62.55s WALL (      16 calls)

     Called by *egterg:
     h_psi        :     47.20s CPU     47.41s WALL (     102 calls)
     s_psi        :      1.83s CPU      1.84s WALL (     102 calls)
     g_psi        :      0.42s CPU      0.42s WALL (      84 calls)
     cdiaghg      :      0.14s CPU      0.14s WALL (     100 calls)

     Called by h_psi:
     add_vuspsi   :      1.79s CPU      1.80s WALL (     102 calls)

     General routines
     calbec       :      2.51s CPU      2.52s WALL (     122 calls)
     fft          :     17.75s CPU     17.82s WALL (     282 calls)
     ffts         :      1.13s CPU      1.13s WALL (      34 calls)
     fftw         :     36.10s CPU     36.26s WALL (    1896 calls)
     interpolate  :      4.13s CPU      4.18s WALL (      34 calls)
     davcio       :      0.00s CPU      0.35s WALL (      54 calls)


     PWSCF        :  2m58.22s CPU     3m 1.53s WALL


   This run was terminated on:  17:56:45  12Nov2014            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=


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