
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node037.cluster
Date:   Thu Mar 23 02:53:42 2023
Arch:   x86_64
Pid:    70811
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.86 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  432 bands from LCAO basis set

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Au             Pd        
                   Au             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Au              
             Au     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:57:17  -177.856007
iter:   2 02:58:31  -165.512178  -1.31  -1.20
iter:   3 02:59:46  -158.087734  -1.52  -1.27
iter:   4 03:00:57  -168.585093  -0.65  -1.32
iter:   5 03:01:56  -145.073981  -1.26  -1.46
iter:   6 03:02:59  -139.555319  -2.01  -1.76
iter:   7 03:04:13  -139.673907  -2.13  -1.84
iter:   8 03:05:29  -138.420176  -2.42  -1.89
iter:   9 03:06:43  -138.028356  -2.63  -2.00
iter:  10 03:07:58  -137.999428  -2.94  -2.11
iter:  11 03:09:13  -137.703476c -3.11  -2.15
iter:  12 03:10:28  -137.668993c -3.12  -2.24
iter:  13 03:11:42  -137.404615c -3.11  -2.31
iter:  14 03:12:56  -137.296522  -3.11  -2.50
iter:  15 03:14:11  -137.270580c -3.71  -2.70
iter:  16 03:15:26  -137.262242c -4.15  -2.84
iter:  17 03:16:40  -137.256552c -4.27  -2.92
iter:  18 03:17:54  -137.251664c -4.10  -2.98
iter:  19 03:19:08  -137.251851c -4.99  -3.16
iter:  20 03:20:17  -137.254561c -5.21  -3.19
iter:  21 03:21:15  -137.252071c -5.32  -3.17
iter:  22 03:22:20  -137.252517c -5.42  -3.29
iter:  23 03:23:35  -137.251877c -5.11  -3.38
iter:  24 03:24:50  -137.251623c -5.48  -3.59
iter:  25 03:26:05  -137.251207c -5.91  -3.75
iter:  26 03:27:18  -137.251332c -5.95  -3.84
iter:  27 03:28:33  -137.251050c -6.26  -3.78
iter:  28 03:29:47  -137.250989c -6.69  -3.89
iter:  29 03:31:00  -137.251111c -6.50  -4.03c
iter:  30 03:32:14  -137.251190c -6.82  -4.11c
iter:  31 03:33:28  -137.251166c -7.03  -4.22c
iter:  32 03:34:42  -137.251109c -6.89  -4.37c
iter:  33 03:35:56  -137.251087c -7.60c -4.56c

Converged after 33 iterations.

Dipole moment: (-156.336732, 1.216332, -0.051200) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -230.655680
Potential:      +32.346215
External:        +0.000000
XC:             +65.539592
Entropy (-ST):   -2.540691
Local:           -3.210869
--------------------------
Free energy:   -138.521432
Extrapolated:  -137.251087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41291    1.52860
  0   355     -0.39907    1.47690
  0   356     -0.37232    1.36723
  0   357     -0.36069    1.31591

  1   354     -0.35187    1.27566
  1   355     -0.33917    1.21602
  1   356     -0.31812    1.11375
  1   357     -0.29235    0.98540


Fermi level: -0.29527

No gap

Forces in eV/Ang:
  0 Pd    0.02047   -0.12478    0.42646
  1 Au    0.01846    0.00277   -0.03650
  2 Pd    0.09443    0.00543   -0.10793
  3 Pd    0.02902    0.01460   -0.04225
  4 Pd   -0.08829    0.18734   -0.31671
  5 Pd    0.08261   -0.02572   -0.44066
  6 Pd   -0.18117    0.07940   -0.11763
  7 Pd   -0.07616   -0.18792   -0.17551
  8 Au   -0.08832   -0.16410   -0.04188
  9 Pd   -0.05602   -0.18588    0.05727
 10 Au    0.07393    0.06763   -0.17878
 11 Pd   -0.03618   -0.25893    0.12202
 12 Au    0.22903   -0.02145    0.01965
 13 Pd   -0.01338   -0.23951   -0.16658
 14 Pd   -0.11600   -0.00848    0.13235
 15 Pd   -0.31880    0.11399    0.03250
 16 Au   -0.03977   -0.16873    0.35830
 17 Pd    0.20599   -0.14275    0.12296
 18 Pd    0.17301   -0.14597    0.43028
 19 Pd    0.19636   -0.09530    0.28344
 20 Pd   -0.06839    0.08481   -0.15657
 21 Pd   -0.13833   -0.05271   -0.03404
 22 Pd   -0.07331    0.03684   -0.31277
 23 Pd   -0.00331   -0.03935   -0.25808
 24 Pd    0.04054   -0.06658    0.25531
 25 Pd    0.22606   -0.04903    0.25144
 26 Pd   -0.07657   -0.10670    0.11839
 27 Pd   -0.00228    0.04944    0.15187
 28 Au   -0.10242    0.21568   -0.68652
 29 Pd   -0.33209   -0.03269   -0.26390
 30 Pd    0.19964    0.13342   -0.04955
 31 Au   -0.04286    0.05449   -0.11679
 32 Pd    0.07363   -0.02345   -0.13228
 33 Pd    0.22535    0.17709   -0.13542
 34 Pd   -0.16004    0.01149    0.32029
 35 Pd    0.13142    0.21631   -0.07326
 36 Pd   -0.11748    0.09306    0.02961
 37 Pd   -0.05363    0.15858    0.19261
 38 Au    0.03867    0.18898   -0.25473
 39 Pd    0.10347    0.03571   -0.02135
 40 Pd    0.25904   -0.02718   -0.17317
 41 Pd    0.03570   -0.08036   -0.10334
 42 Pd    0.02241   -0.08621    0.10313
 43 Pd   -0.04374    0.05454    0.31703
 44 Au   -0.38485    0.03962    0.51389
 45 Pd   -0.05888    0.33386    0.00081
 46 Au    0.09994   -0.12799    0.15207
 47 Au    0.09272    0.10697    0.08096

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Au                 
                          Au             Pd        
                   Au              Pd              
              Pd    Pd      PPd    Pd              
              Pd      Au      Pd                   
        Pd             PPd            Pd           
                PAu             Pd                 
           Pd            PPd             Pd        
                    Pd     Au      Au              
              Au    APd     PPd    Au              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Au                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.282933   -0.012478   10.042646    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077918    2.198922    9.996350    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597549    4.031392   10.808594    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795823    1.833664   10.815161    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272057    3.683142   11.607102    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493961    1.463191   11.594707    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955548    3.305907   12.446397    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170863    1.080531   12.440608    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.681682    2.915117   13.273359    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889725    0.714293   13.283273    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.390686    2.571848   14.079055    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584489    0.340548   14.109135    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098975    2.196500   14.918285    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279548   -0.023951   14.899662    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781321    1.831357   15.748941    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.556226    4.042248   15.738957    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.481723    1.448890   16.590922    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301485    3.650134   16.567389    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195780    1.084726   17.417508    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993301    3.288437   17.402824    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888489    0.741363   18.178209    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676681    2.926256   18.190463    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580775    0.370125   18.981976    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382962    2.561151   18.987445    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875312    4.390632   10.025531    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689050    6.591033   10.025144    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170822    8.417469   10.831226    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383065    6.234438   10.834574    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.861017    8.083266   11.570121    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042863    5.859784   11.612383    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.584001    7.708599   12.453204    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.764566    5.502061   12.446481    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288248    7.326472   13.264318    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508234    5.147880   13.264005    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957661    6.963525   14.128962    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191621    4.785362   14.089607    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654696    6.605241   14.919281    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865895    4.413148   14.935580    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.387160    6.248392   15.710234    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188826    8.431711   15.733571    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101976    5.860336   16.537776    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874828    8.053662   16.544759    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771093    5.487991   17.384793    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559663    7.700711   17.406183    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.447215    5.134134   18.245256    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274998    7.362203   18.193947    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.188472    4.750932   19.028460    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.982938    6.973073   19.021349    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:37:47  -143.596606  -1.51
iter:   2 03:39:03  -169.042299  -1.34  -1.87
iter:   3 03:40:20  -140.487220  -1.80  -1.54
iter:   4 03:41:37  -138.223658  -2.42  -2.10
iter:   5 03:42:54  -137.737870  -3.04  -2.38
iter:   6 03:44:14  -137.740040  -3.29  -2.54
iter:   7 03:45:29  -137.610809c -3.36  -2.51
iter:   8 03:46:46  -137.547559c -4.06  -2.64
iter:   9 03:48:02  -137.523783c -3.82  -2.82
iter:  10 03:49:20  -137.520034c -4.14  -2.98
iter:  11 03:50:36  -137.517837c -4.85  -3.09
iter:  12 03:51:53  -137.518025c -4.85  -3.16
iter:  13 03:53:08  -137.522511c -5.05  -3.21
iter:  14 03:54:26  -137.516472c -4.67  -3.17
iter:  15 03:55:42  -137.516355c -5.21  -3.45
iter:  16 03:56:57  -137.515559c -5.61  -3.57
iter:  17 03:58:13  -137.514916c -5.36  -3.70
iter:  18 03:59:29  -137.514646c -5.74  -3.82
iter:  19 04:00:46  -137.514538c -6.14  -3.93
iter:  20 04:02:02  -137.514564c -6.56  -3.98
iter:  21 04:03:20  -137.514558c -6.69  -4.01c
iter:  22 04:04:37  -137.514491c -6.44  -4.02c
iter:  23 04:05:55  -137.514509c -6.83  -4.25c
iter:  24 04:07:14  -137.514507c -6.96  -4.31c
iter:  25 04:08:32  -137.514539c -7.09  -4.39c
iter:  26 04:09:51  -137.514571c -7.19  -4.46c
iter:  27 04:11:09  -137.514548c -7.38  -4.40c
iter:  28 04:12:27  -137.514553c -7.44c -4.58c

Converged after 28 iterations.

Dipole moment: (-151.899221, 3.200650, -0.049316) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -234.833102
Potential:      +35.456022
External:        +0.000000
XC:             +66.372820
Entropy (-ST):   -2.539754
Local:           -3.240416
--------------------------
Free energy:   -138.784429
Extrapolated:  -137.514553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41633    1.51221
  0   355     -0.40430    1.46648
  0   356     -0.37360    1.33821
  0   357     -0.36895    1.31745

  1   354     -0.35772    1.26611
  1   355     -0.34819    1.22127
  1   356     -0.32196    1.09360
  1   357     -0.29923    0.98020


Fermi level: -0.30319

No gap

Forces in eV/Ang:
  0 Pd    0.03260   -0.08448    0.12112
  1 Au    0.00887   -0.03210   -0.04719
  2 Pd    0.05334   -0.03377   -0.04124
  3 Pd   -0.02146    0.04410   -0.04573
  4 Pd   -0.04402    0.03308   -0.23165
  5 Pd   -0.00883    0.04409   -0.22363
  6 Pd   -0.12023    0.01369    0.01843
  7 Pd    0.00462    0.07397    0.01622
  8 Au   -0.01114   -0.06044   -0.00318
  9 Pd    0.02074   -0.08875   -0.02922
 10 Au    0.01033   -0.00970    0.01379
 11 Pd   -0.00702   -0.05291   -0.06858
 12 Au   -0.04765   -0.00759    0.00365
 13 Pd   -0.01500    0.08404    0.01659
 14 Pd    0.05375   -0.00182   -0.00531
 15 Pd    0.02977    0.03722   -0.00239
 16 Au    0.11216    0.03331   -0.20138
 17 Pd    0.01144    0.01784    0.00347
 18 Pd    0.06483   -0.05017    0.17098
 19 Pd    0.05303   -0.01801    0.21392
 20 Pd   -0.00555   -0.00205   -0.02945
 21 Pd   -0.07255   -0.01120    0.04251
 22 Pd   -0.11964   -0.00050   -0.06004
 23 Pd   -0.00013    0.01964   -0.08600
 24 Pd    0.03976   -0.04207    0.11306
 25 Pd    0.17794   -0.04717    0.11051
 26 Pd   -0.02324   -0.01733   -0.00612
 27 Pd   -0.00196   -0.00027   -0.02357
 28 Au   -0.02837    0.00455   -0.30813
 29 Pd   -0.06537    0.03870   -0.16825
 30 Pd   -0.11018    0.03039    0.07214
 31 Au   -0.09607    0.13903    0.10665
 32 Pd    0.10144    0.04067   -0.04942
 33 Pd   -0.01973   -0.00228   -0.03480
 34 Pd    0.00621    0.02865   -0.13638
 35 Pd    0.06057   -0.00764   -0.03101
 36 Pd   -0.02089   -0.01215   -0.01491
 37 Pd    0.00522    0.02147   -0.01559
 38 Au   -0.01269   -0.10400    0.18015
 39 Pd   -0.01171    0.00526    0.01675
 40 Pd   -0.00249   -0.04715    0.14279
 41 Pd    0.00747   -0.07058    0.00871
 42 Pd   -0.00802    0.00217    0.15054
 43 Pd    0.05206   -0.07347    0.18342
 44 Au   -0.02589    0.08120    0.18807
 45 Pd   -0.00539   -0.01324   -0.02085
 46 Au    0.00779    0.04617   -0.02382
 47 Au   -0.00999    0.05212   -0.00595

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Au                 
                          Au             Pd        
                   Au              Pd              
              Pd    Pd      PPd    Pd              
              Pd      Au      Pd                   
        Pd             PPd            Pd           
                PAu             Pd                 
           Pd            PPd             Pd        
                    Pd     Au      Au              
              Au    APd     Pd     Au              
              Pd      Pd     Pd                    
        Pd             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Au                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.287413   -0.025807   10.067682    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079446    2.195060    9.989700    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606339    4.027388   10.800962    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793890    1.839412   10.808552    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264555    3.691676   11.571162    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494858    1.467972   11.556783    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936493    3.309485   12.445837    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169606    1.085086   12.438392    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.678204    2.903789   13.271967    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890924    0.698979   13.281067    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.393721    2.572280   14.076463    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582764    0.327873   14.103661    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098625    2.195058   14.919203    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277392   -0.019398   14.897704    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785123    1.830931   15.751460    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552238    4.049533   15.739442    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494500    1.448928   16.574850    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307816    3.648900   16.570758    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207858    1.075090   17.448739    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004494    3.283950   17.435796    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886172    0.743143   18.170855    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664488    2.923623   18.194851    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564375    0.370946   18.967138    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382867    2.562612   18.970738    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881150    4.383888   10.045484    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.716243    6.584085   10.044691    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166143    8.412793   10.833312    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382771    6.235589   10.835324    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.855092    8.088987   11.515966    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026911    5.863738   11.585469    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.575293    7.715513   12.460849    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.751779    5.520385   12.456740    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.302429    7.330888   13.255102    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511214    5.151841   13.256503    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954589    6.967308   14.119935    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.202183    4.789605   14.084057    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649326    6.605982   14.918165    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865251    4.419573   14.938283    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.386532    6.240186   15.726188    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189870    8.433209   15.735110    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107874    5.853914   16.551110    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876596    8.043098   16.543352    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770647    5.486193   17.405690    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564989    7.693023   17.436225    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.434831    5.145022   18.280580    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272928    7.368575   18.191414    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.191818    4.753520   19.029185    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.983935    6.982013   19.022560    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:14:20  -139.616188  -1.96
iter:   2 04:15:39  -144.646674  -1.95  -2.09
iter:   3 04:16:57  -139.305189  -2.27  -1.90
iter:   4 04:18:15  -137.751103  -3.09  -2.19
iter:   5 04:19:33  -137.652296  -3.48  -2.71
iter:   6 04:20:51  -137.618408c -4.05  -2.79
iter:   7 04:22:05  -137.609952c -4.37  -3.02
iter:   8 04:23:22  -137.605359c -4.35  -3.11
iter:   9 04:24:39  -137.604190c -4.81  -3.24
iter:  10 04:25:55  -137.605337c -5.17  -3.34
iter:  11 04:27:12  -137.603592c -5.28  -3.35
iter:  12 04:28:30  -137.603103c -5.18  -3.53
iter:  13 04:29:46  -137.603043c -5.78  -3.71
iter:  14 04:31:04  -137.602870c -6.03  -3.81
iter:  15 04:32:20  -137.602540c -5.91  -3.83
iter:  16 04:33:31  -137.602529c -6.16  -4.04c
iter:  17 04:34:31  -137.602453c -6.41  -4.07c
iter:  18 04:35:38  -137.602354c -6.80  -4.13c
iter:  19 04:36:54  -137.602365c -6.84  -4.29c
iter:  20 04:38:09  -137.602326c -6.98  -4.36c
iter:  21 04:39:26  -137.602327c -7.22  -4.42c
iter:  22 04:40:44  -137.602338c -7.41c -4.58c

Converged after 22 iterations.

Dipole moment: (-151.238755, 3.423943, -0.046581) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -238.858939
Potential:      +38.729634
External:        +0.000000
XC:             +67.034945
Entropy (-ST):   -2.531170
Local:           -3.242394
--------------------------
Free energy:   -138.867923
Extrapolated:  -137.602338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42291    1.50674
  0   355     -0.41044    1.45897
  0   356     -0.37777    1.32091
  0   357     -0.37375    1.30274

  1   354     -0.36289    1.25264
  1   355     -0.35702    1.22501
  1   356     -0.32521    1.06976
  1   357     -0.30567    0.97217


Fermi level: -0.31124

No gap

Forces in eV/Ang:
  0 Pd    0.04183   -0.04746    0.00243
  1 Au    0.00067   -0.04477   -0.03292
  2 Pd   -0.02465   -0.01053    0.03121
  3 Pd   -0.03931    0.03329   -0.01555
  4 Pd   -0.01985   -0.02755   -0.10327
  5 Pd   -0.02328    0.04965   -0.07997
  6 Pd   -0.02342   -0.00427    0.03213
  7 Pd   -0.00305    0.09167    0.04266
  8 Au   -0.00360    0.02509   -0.04365
  9 Pd    0.03434    0.02805   -0.04949
 10 Au   -0.02409    0.04527   -0.10806
 11 Pd   -0.02109    0.02044   -0.12913
 12 Au    0.00034    0.00389    0.08501
 13 Pd    0.04745   -0.02054    0.07174
 14 Pd    0.03691    0.00099   -0.03220
 15 Pd    0.05500    0.01315    0.03672
 16 Au    0.03913   -0.01804   -0.10419
 17 Pd    0.01445    0.02546   -0.01173
 18 Pd   -0.00727    0.02521    0.04422
 19 Pd   -0.02202   -0.00470    0.07424
 20 Pd    0.01733   -0.03053    0.00980
 21 Pd    0.05293    0.00061    0.01497
 22 Pd   -0.05268    0.04297   -0.05718
 23 Pd   -0.03573    0.02264   -0.04065
 24 Pd    0.04506   -0.00198    0.07109
 25 Pd    0.10692   -0.06358    0.04176
 26 Pd   -0.01424    0.04458   -0.06786
 27 Pd    0.00107   -0.00603   -0.02829
 28 Au    0.00920   -0.00683   -0.17445
 29 Pd    0.02198    0.01087   -0.11007
 30 Pd   -0.06614    0.02036    0.09536
 31 Au   -0.05266   -0.00137    0.05329
 32 Pd   -0.05597   -0.01384    0.07087
 33 Pd   -0.02253   -0.02173    0.01102
 34 Pd    0.00001    0.00601   -0.09816
 35 Pd   -0.03695   -0.00070   -0.01964
 36 Pd    0.05904   -0.00982    0.07300
 37 Pd    0.00047   -0.04228    0.02264
 38 Au   -0.01184   -0.03670    0.05371
 39 Pd   -0.03314   -0.04069   -0.00273
 40 Pd   -0.01750   -0.01851    0.05550
 41 Pd    0.02711   -0.02064   -0.01494
 42 Pd    0.00723   -0.00084    0.09354
 43 Pd    0.00030   -0.00159    0.06742
 44 Au    0.02636   -0.01007    0.11332
 45 Pd    0.03500   -0.07908    0.03053
 46 Au   -0.03101    0.05392   -0.00198
 47 Au   -0.04031    0.02318    0.01981

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Au                 
                          Au             Pd        
                   Au              Pd              
              Pd    Pd      PPd    Pd              
              Pd      Au      Pd                   
        Pd             PPd            Pd           
                 Au             Pd                 
           Pd            PPd             Pd        
                    Pd     Au      Au              
              Au    APd     Pd     Au              
              Pd      Pd     Pd                    
        Pd             Pd              Pd          
                 Pd     Pd      Pd                 
           Pd                                      
                           Au                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.295974   -0.040248   10.084001    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.080420    2.186609    9.981414    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607387    4.024202   10.801218    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787422    1.847092   10.802889    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257243    3.693422   11.536301    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492740    1.477243   11.523044    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922671    3.311352   12.448988    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167598    1.098572   12.441716    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.675043    2.900837   13.264097    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895961    0.694565   13.273297    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392233    2.580355   14.056317    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578316    0.322379   14.083129    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.101614    2.194783   14.932967    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283660   -0.023934   14.905743    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790813    1.830797   15.749294    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554818    4.056066   15.745748    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505218    1.443890   16.557025    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315399    3.650409   16.571974    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213988    1.073090   17.474089    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008298    3.280114   17.464516    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886984    0.740294   18.167265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665829    2.921935   18.198495    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548567    0.378410   18.948053    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377266    2.566176   18.954177    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891033    4.379936   10.068029    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.746883    6.570776   10.062490    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161007    8.416336   10.825277    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382786    6.235792   10.833304    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.852719    8.093165   11.457715    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.019334    5.866590   11.553949    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564213    7.723270   12.478025    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.737858    5.528379   12.467582    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300560    7.330237   13.260507    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511981    5.152481   13.253325    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.951186    6.969934   14.105402    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.202551    4.794135   14.077775    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654674    6.606018   14.929379    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864340    4.417797   14.945471    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384967    6.233713   15.737562    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186570    8.428017   15.735029    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111059    5.848071   16.562788    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881984    8.034522   16.539081    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771883    5.484170   17.430042    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566619    7.690375   17.463150    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.428676    5.148439   18.319394    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276698    7.363453   18.195106    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.189738    4.761180   19.031219    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.979363    6.990677   19.027201    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:42:37  -139.210030  -2.03
iter:   2 04:43:57  -138.584209  -2.20  -2.13
iter:   3 04:45:14  -137.982506  -3.00  -2.35
iter:   4 04:46:32  -137.721929  -3.58  -2.45
iter:   5 04:47:49  -137.671248c -4.05  -2.76
iter:   6 04:49:07  -137.657961c -4.12  -2.97
iter:   7 04:50:26  -137.653378c -4.44  -3.12
iter:   8 04:51:43  -137.652305c -4.76  -3.25
iter:   9 04:52:59  -137.651406c -4.93  -3.34
iter:  10 04:54:00  -137.655471c -4.97  -3.45
iter:  11 04:55:05  -137.651191c -5.33  -3.37
iter:  12 04:56:23  -137.650631c -5.71  -3.64
iter:  13 04:57:40  -137.650587c -5.88  -3.77
iter:  14 04:58:57  -137.650450c -5.85  -3.91
iter:  15 05:00:14  -137.650364c -6.24  -4.09c
iter:  16 05:01:32  -137.650305c -6.41  -4.20c
iter:  17 05:02:48  -137.650247c -6.62  -4.28c
iter:  18 05:04:06  -137.650226c -6.93  -4.22c
iter:  19 05:05:22  -137.650209c -7.19  -4.30c
iter:  20 05:06:40  -137.650185c -7.17  -4.48c
iter:  21 05:07:56  -137.650232c -7.34  -4.61c
iter:  22 05:09:13  -137.650260c -7.58c -4.77c

Converged after 22 iterations.

Dipole moment: (-150.405874, 4.344693, -0.044387) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.056554
Potential:      +41.302302
External:        +0.000000
XC:             +67.598775
Entropy (-ST):   -2.520369
Local:           -3.234599
--------------------------
Free energy:   -138.910444
Extrapolated:  -137.650260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43286    1.50587
  0   355     -0.41870    1.45134
  0   356     -0.38745    1.31862
  0   357     -0.37892    1.27979

  1   354     -0.37265    1.25066
  1   355     -0.36583    1.21842
  1   356     -0.32949    1.04027
  1   357     -0.31316    0.95869


Fermi level: -0.32143

No gap

Forces in eV/Ang:
  0 Pd    0.00900    0.00004   -0.04410
  1 Au   -0.00234   -0.00787   -0.02293
  2 Pd   -0.04546    0.00231    0.03219
  3 Pd   -0.03282   -0.00355   -0.02032
  4 Pd    0.03417   -0.02900   -0.02661
  5 Pd   -0.02114   -0.01047   -0.01109
  6 Pd   -0.00388   -0.00987    0.04132
  7 Pd    0.00727    0.02802    0.05150
  8 Au   -0.00969    0.07052    0.00408
  9 Pd   -0.01204    0.04197   -0.04279
 10 Au   -0.00190    0.00336   -0.03741
 11 Pd   -0.00234    0.04242   -0.08475
 12 Au   -0.01791   -0.00098    0.05515
 13 Pd    0.01772    0.02708    0.06098
 14 Pd    0.03214   -0.01176   -0.02428
 15 Pd    0.05603   -0.03457    0.04126
 16 Au    0.00879   -0.00360   -0.09367
 17 Pd   -0.02405    0.01236   -0.03741
 18 Pd   -0.03786    0.02413   -0.02102
 19 Pd   -0.02955    0.00911   -0.00070
 20 Pd    0.00838   -0.02447    0.00395
 21 Pd    0.07280    0.01020   -0.02251
 22 Pd    0.01043    0.04219   -0.01004
 23 Pd   -0.03263    0.00551    0.00540
 24 Pd    0.01760    0.01387   -0.01507
 25 Pd    0.00694   -0.04673   -0.00403
 26 Pd    0.00658    0.03774   -0.02713
 27 Pd    0.03926   -0.01374    0.00933
 28 Au    0.03570   -0.03032   -0.05495
 29 Pd    0.03974    0.01273   -0.02235
 30 Pd   -0.02553    0.00535    0.04396
 31 Au   -0.00055   -0.00125    0.05405
 32 Pd   -0.06546    0.00902    0.01560
 33 Pd   -0.05032   -0.00180    0.02387
 34 Pd    0.00924   -0.00898   -0.03674
 35 Pd   -0.03585   -0.01367   -0.01403
 36 Pd    0.01666   -0.01266    0.06484
 37 Pd    0.00723   -0.02349    0.04942
 38 Au   -0.00328   -0.03801    0.05243
 39 Pd    0.01789   -0.03247   -0.00359
 40 Pd    0.00539    0.00507   -0.03276
 41 Pd   -0.00155   -0.00079   -0.05281
 42 Pd    0.00701   -0.00410    0.04031
 43 Pd    0.00534    0.01317    0.01212
 44 Au    0.03802   -0.01268    0.02065
 45 Pd    0.00719   -0.05834    0.04199
 46 Au   -0.04248    0.01879    0.03140
 47 Au   -0.01901    0.00118    0.03372

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Au                 
                          Au             Pd        
                   Au              Pd              
              Pd    Pd      PPd    Pd              
              Pd      Au      Pd                   
        Pd             PPd            Pd           
                 Au             Pd                 
           Pd            PPd             Pd        
                    Pd     Au      Au              
              Au    APd     Pd     Au              
              Pd      Pd     Pd                    
        Pd             PPd             Pd          
                 Pd              Pd                
           Pd                                      
                           Au                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.299601   -0.045314   10.085996    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.080557    2.183314    9.975667    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602856    4.023393   10.804326    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781516    1.848967   10.798036    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259089    3.691564   11.519998    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489853    1.478270   11.508383    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.916347    3.311127   12.454716    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167722    1.105049   12.448448    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.672343    2.907781   13.262650    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895350    0.696824   13.265845    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392278    2.582830   14.046033    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576721    0.324501   14.067176    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.100648    2.194349   14.943496    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287084   -0.021622   14.914817    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796356    1.829108   15.746344    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561270    4.054071   15.752814    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.510007    1.441714   16.540105    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315270    3.651727   16.568044    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212230    1.074265   17.481839    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007144    3.279654   17.475376    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887767    0.736914   18.165610    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673993    2.922450   18.196626    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544443    0.385903   18.939778    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371662    2.567700   18.948503    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896327    4.379939   10.074045    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.758306    6.560677   10.068914    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159976    8.421235   10.820589    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388022    6.234302   10.834771    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.855955    8.091431   11.429162    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.020007    5.869243   11.540160    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558151    7.726929   12.488294    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733187    5.532218   12.477908    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293260    7.331729   13.262215    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506553    5.153480   13.254496    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.950761    6.969764   14.097505    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199505    4.794547   14.073643    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657007    6.604752   14.940469    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864846    4.415580   14.954665    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384263    6.226977   15.747929    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188769    8.422849   15.734628    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114091    5.846668   16.561773    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883260    8.031078   16.530531    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773120    5.482665   17.443433    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568134    7.690898   17.475137    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.429637    5.148858   18.336395    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278016    7.356476   18.201250    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.184336    4.765168   19.036515    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.976286    6.994103   19.033159    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:11:04  -137.885810  -2.64
iter:   2 05:12:19  -137.884155  -2.97  -2.56
iter:   3 05:13:36  -137.888540c -3.52  -2.66
iter:   4 05:14:38  -137.678228c -3.98  -2.56
iter:   5 05:15:41  -137.669941c -4.67  -3.12
iter:   6 05:16:40  -137.667869c -4.80  -3.32
iter:   7 05:17:48  -137.666813c -4.97  -3.46
iter:   8 05:19:02  -137.666644c -5.44  -3.59
iter:   9 05:20:18  -137.666335c -5.41  -3.69
iter:  10 05:21:33  -137.666848c -5.77  -3.84
iter:  11 05:22:47  -137.666375c -6.02  -3.71
iter:  12 05:24:03  -137.666152c -6.39  -4.00
iter:  13 05:25:19  -137.666120c -6.35  -4.12c
iter:  14 05:26:35  -137.666044c -6.55  -4.29c
iter:  15 05:27:50  -137.666022c -6.94  -4.41c
iter:  16 05:29:06  -137.666021c -7.11  -4.48c
iter:  17 05:30:22  -137.666001c -7.18  -4.55c
iter:  18 05:31:37  -137.666018c -7.50c -4.47c

Converged after 18 iterations.

Dipole moment: (-150.623581, 4.411953, -0.042439) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.868889
Potential:      +42.770753
External:        +0.000000
XC:             +67.913332
Entropy (-ST):   -2.514687
Local:           -3.223871
--------------------------
Free energy:   -138.923361
Extrapolated:  -137.666018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43890    1.50833
  0   355     -0.42310    1.44745
  0   356     -0.39398    1.32381
  0   357     -0.38291    1.27341

  1   354     -0.37925    1.25640
  1   355     -0.36922    1.20896
  1   356     -0.33210    1.02649
  1   357     -0.31787    0.95539


Fermi level: -0.32680

No gap

Forces in eV/Ang:
  0 Pd   -0.01068    0.00585   -0.02234
  1 Au   -0.00439    0.00906   -0.00569
  2 Pd   -0.01438   -0.00520    0.02735
  3 Pd   -0.00394   -0.01452   -0.00076
  4 Pd    0.01479   -0.01412    0.01715
  5 Pd   -0.00948   -0.01673    0.01642
  6 Pd    0.01964    0.00443    0.01286
  7 Pd   -0.00364   -0.02100    0.00089
  8 Au   -0.00954    0.03558    0.01035
  9 Pd   -0.00669    0.02029   -0.01741
 10 Au   -0.00782    0.00553   -0.03555
 11 Pd   -0.01291    0.02756   -0.04661
 12 Au    0.00912   -0.00609    0.02779
 13 Pd    0.01221   -0.01326    0.02317
 14 Pd   -0.00514   -0.01114   -0.01509
 15 Pd    0.01810   -0.02490    0.01451
 16 Au   -0.01417   -0.01403   -0.01577
 17 Pd   -0.01486    0.00315   -0.00240
 18 Pd   -0.01810   -0.00271   -0.02659
 19 Pd   -0.01290    0.00455   -0.01848
 20 Pd   -0.00249   -0.00616   -0.01423
 21 Pd    0.02143   -0.00035   -0.03529
 22 Pd    0.02996    0.01757   -0.01732
 23 Pd   -0.01326   -0.01795    0.00155
 24 Pd   -0.00419    0.01965   -0.01980
 25 Pd   -0.01650   -0.01997   -0.01815
 26 Pd    0.01116    0.00920   -0.00065
 27 Pd    0.02174   -0.00471    0.01995
 28 Au    0.01650   -0.02044   -0.00548
 29 Pd    0.03987    0.00965    0.02234
 30 Pd    0.01616   -0.00378   -0.01602
 31 Au    0.00332   -0.00208    0.01505
 32 Pd   -0.03012    0.00282    0.00803
 33 Pd   -0.01808    0.00625    0.02064
 34 Pd   -0.00749    0.00645   -0.02420
 35 Pd   -0.02428    0.00414   -0.01750
 36 Pd    0.00734    0.00133    0.03747
 37 Pd    0.01159   -0.01429    0.03501
 38 Au    0.00068    0.01227    0.01044
 39 Pd    0.00782   -0.01339   -0.00754
 40 Pd    0.00248    0.00829   -0.01628
 41 Pd    0.00046    0.01233   -0.01179
 42 Pd    0.00375    0.00764    0.01151
 43 Pd   -0.00436    0.01574   -0.00909
 44 Au    0.01288    0.00691   -0.00910
 45 Pd   -0.00038   -0.00048    0.01852
 46 Au   -0.01819   -0.00684    0.01081
 47 Au    0.00396   -0.00108    0.00287

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Au                 
                          Au             Pd        
                   Au              Pd              
              Pd    Pd      PPd    Pd              
              Pd      Au      Pd                   
        Pd             PPd            Pd           
                 Au             Pd                 
           Pd            PPd             Pd        
                    Pd     Au      Au              
              Au    APd     Pd     Au              
              Pd      Pd     Pd                    
        Pd             PPd             Pd          
                 Pd              Pd                
           Pd                                      
                           Au                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.298810   -0.045372   10.083563    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.080051    2.183937    9.974142    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600629    4.022554   10.807992    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780219    1.847530   10.797220    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261088    3.689582   11.519612    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488251    1.476467   11.508221    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.917717    3.311621   12.457147    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167372    1.103613   12.449577    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.670868    2.912941   13.263795    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894527    0.699435   13.262667    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391328    2.583694   14.040660    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574968    0.328161   14.059241    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.101303    2.193538   14.948160    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288932   -0.022464   14.918932    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796670    1.827530   15.744031    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564606    4.050783   15.755430    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509241    1.439978   16.535177    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313296    3.652425   16.567165    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209864    1.074020   17.479743    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005452    3.280175   17.474894    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887584    0.735681   18.163682    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677497    2.922481   18.192220    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547304    0.388944   18.936712    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369356    2.565776   18.947937    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896548    4.382261   10.072483    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.758038    6.556887   10.067634    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161208    8.422979   10.819858    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391350    6.233501   10.837230    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.858372    8.088561   11.424556    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.024998    5.870900   11.540897    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558902    7.726910   12.487838    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.732776    5.532854   12.481456    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288954    7.332427   13.263294    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503423    5.154248   13.257154    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949938    6.970603   14.092948    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196270    4.794908   14.070954    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658172    6.604647   14.946334    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866384    4.413533   14.959905    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384196    6.227162   15.751259    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189924    8.420574   15.733728    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114591    5.847393   16.560179    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883447    8.032000   16.528108    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773688    5.483478   17.446866    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567996    7.692616   17.475833    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.431533    5.149988   18.337549    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278134    7.355287   18.204210    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.181392    4.765041   19.038329    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.976307    6.994469   19.034180    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:33:29  -137.854205  -3.39
iter:   2 05:34:43  -141.248220  -2.69  -2.61
iter:   3 05:35:59  -137.722876  -3.12  -2.00
iter:   4 05:37:14  -137.672136  -4.04  -2.93
iter:   5 05:38:27  -137.670857c -4.76  -3.50
iter:   6 05:39:42  -137.670179c -5.50  -3.64
iter:   7 05:40:58  -137.670081c -5.62  -3.78
iter:   8 05:42:13  -137.670179c -6.02  -3.95
iter:   9 05:43:29  -137.670412c -6.32  -3.97
iter:  10 05:44:44  -137.670063c -6.61  -3.97
iter:  11 05:45:59  -137.670086c -6.49  -4.16c
iter:  12 05:47:14  -137.669937c -6.69  -4.30c
iter:  13 05:48:29  -137.669919c -7.10  -4.39c
iter:  14 05:49:45  -137.669890c -7.51c -4.52c

Converged after 14 iterations.

Dipole moment: (-150.709680, 4.395736, -0.043894) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.170093
Potential:      +43.025162
External:        +0.000000
XC:             +67.956377
Entropy (-ST):   -2.513966
Local:           -3.224354
--------------------------
Free energy:   -138.926873
Extrapolated:  -137.669890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44012    1.50984
  0   355     -0.42392    1.44744
  0   356     -0.39573    1.32798
  0   357     -0.38394    1.27437

  1   354     -0.38097    1.26062
  1   355     -0.36974    1.20753
  1   356     -0.33266    1.02522
  1   357     -0.31852    0.95454


Fermi level: -0.32762

No gap

Forces in eV/Ang:
  0 Pd    0.00016   -0.00406   -0.00453
  1 Au   -0.00636    0.01213    0.00727
  2 Pd    0.00176    0.00089    0.01444
  3 Pd   -0.00332   -0.00113    0.00374
  4 Pd    0.01065    0.00295    0.00371
  5 Pd   -0.00822   -0.01045    0.00643
  6 Pd   -0.00249   -0.00069    0.00479
  7 Pd    0.00429   -0.00784   -0.00393
  8 Au   -0.01251    0.00231    0.00129
  9 Pd   -0.00329    0.00588   -0.00981
 10 Au    0.01601   -0.00773   -0.00618
 11 Pd   -0.00611   -0.00649   -0.02741
 12 Au   -0.01160    0.00855   -0.01087
 13 Pd   -0.00722   -0.00329   -0.00716
 14 Pd   -0.00394   -0.01560   -0.00625
 15 Pd    0.00943   -0.00123    0.01438
 16 Au   -0.00372   -0.00396   -0.01325
 17 Pd   -0.00149   -0.00094    0.00079
 18 Pd   -0.00287    0.00159   -0.00312
 19 Pd   -0.00627    0.00753    0.00899
 20 Pd    0.00178    0.00069   -0.00520
 21 Pd   -0.00267    0.00033   -0.01438
 22 Pd    0.00624    0.00976   -0.00455
 23 Pd   -0.00810   -0.01249   -0.00094
 24 Pd   -0.00233    0.00493   -0.00483
 25 Pd    0.01283   -0.02404   -0.00587
 26 Pd   -0.00380    0.00175    0.00080
 27 Pd    0.00565   -0.00441    0.01510
 28 Au    0.00576   -0.00162    0.00910
 29 Pd    0.00629    0.00139    0.02027
 30 Pd    0.00763   -0.00988   -0.00779
 31 Au    0.00942    0.00705    0.00741
 32 Pd   -0.00696   -0.00199    0.00399
 33 Pd   -0.00219    0.02110    0.01442
 34 Pd   -0.00010    0.00546    0.00380
 35 Pd    0.00004    0.00047    0.00158
 36 Pd   -0.01320    0.01098    0.01287
 37 Pd   -0.00930    0.01594    0.02898
 38 Au    0.00891    0.00404   -0.00424
 39 Pd    0.01513   -0.01622   -0.00488
 40 Pd    0.00599    0.00183   -0.00435
 41 Pd   -0.00800   -0.00465   -0.01184
 42 Pd   -0.00080    0.00545    0.01597
 43 Pd   -0.00861    0.00254    0.00432
 44 Au   -0.00638    0.00125   -0.00108
 45 Pd    0.01353    0.01054    0.02014
 46 Au    0.00618   -0.01114   -0.00033
 47 Au    0.00506    0.00002   -0.01049

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.023    32.022   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    139.588   139.588   1.3% ||
Hamiltonian:                                19.168     0.143   0.0% |
 Atomic:                                     2.408     0.960   0.0% |
  XC Correction:                             1.448     1.448   0.0% |
 Calculate atomic Hamiltonians:             11.113    11.113   0.1% |
 Communicate:                                0.022     0.022   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 5.411     5.411   0.1% |
LCAO initialization:                       128.514     0.381   0.0% |
 LCAO eigensolver:                           7.211     0.002   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.785     0.785   0.0% |
  Potential matrix:                          6.231     6.231   0.1% |
  Sum over cells:                            0.071     0.071   0.0% |
 LCAO to grid:                             119.411   119.411   1.1% |
 Set positions (LCAO WFS):                   1.511     0.354   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.840     0.840   0.0% |
  ST tci:                                    0.250     0.250   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.772     0.772   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                               10219.348   399.290   3.8% |-|
 Davidson:                                8566.084  1569.207  14.8% |-----|
  Apply H:                                 903.082   885.472   8.4% |--|
   HMM T:                                   17.610    17.610   0.2% |
  Subspace diag:                          1449.655     0.042   0.0% |
   calc_h_matrix:                         1086.136   225.271   2.1% ||
    Apply H:                               860.865   843.126   8.0% |--|
     HMM T:                                 17.739    17.739   0.2% |
   diagonalize:                             26.649    26.649   0.3% |
   rotate_psi:                             336.828   336.828   3.2% ||
  calc. matrices:                         3137.115  1377.263  13.0% |----|
   Apply H:                               1759.852  1724.809  16.3% |------|
    HMM T:                                  35.043    35.043   0.3% |
  diagonalize:                             867.390   867.390   8.2% |--|
  rotate_psi:                              639.633   639.633   6.0% |-|
 Density:                                  798.811     0.008   0.0% |
  Atomic density matrices:                   2.034     2.034   0.0% |
  Mix:                                     315.752   315.752   3.0% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          480.884   480.877   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              425.116     2.483   0.0% |
  Atomic:                                   58.177    26.213   0.2% |
   XC Correction:                           31.964    31.964   0.3% |
  Calculate atomic Hamiltonians:           251.620   251.620   2.4% ||
  Communicate:                               0.698     0.698   0.0% |
  Poisson:                                   1.263     1.263   0.0% |
  XC 3D grid:                              110.875   110.875   1.0% |
 Orthonormalize:                            30.047     0.003   0.0% |
  calc_s_matrix:                             4.861     4.861   0.0% |
  inverse-cholesky:                          0.540     0.540   0.0% |
  projections:                              16.857    16.857   0.2% |
  rotate_psi_s:                              7.786     7.786   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.539    47.539   0.4% |
-------------------------------------------------------------------
Total:                                             10586.990 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 05:50:09 2023
