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

User:   lacmarco@node047.cluster
Date:   Wed Mar 22 18:41:41 2023
Arch:   x86_64
Pid:    75763
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: -10243855.690308

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: 222.75 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     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 Au     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 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     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 Pd     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 Au    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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     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 Au     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 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 18:45:01  -172.989674
iter:   2 18:46:08  -161.904731  -1.31  -1.21
iter:   3 18:47:15  -155.415267  -1.59  -1.27
iter:   4 18:48:22  -163.450810  -0.57  -1.31
iter:   5 18:49:30  -143.814282  -1.20  -1.49
iter:   6 18:50:39  -137.239437  -2.09  -1.78
iter:   7 18:51:47  -136.243967  -2.15  -1.84
iter:   8 18:52:56  -135.109643  -2.51  -1.86
iter:   9 18:54:03  -134.458559  -2.43  -1.96
iter:  10 18:55:11  -134.304610  -2.57  -2.06
iter:  11 18:56:20  -134.174843c -3.01  -2.20
iter:  12 18:57:29  -133.868513  -3.05  -2.26
iter:  13 18:58:37  -133.760212  -3.08  -2.43
iter:  14 18:59:46  -133.760703c -3.36  -2.58
iter:  15 19:00:54  -133.723105c -4.02  -2.69
iter:  16 19:02:02  -133.689898c -3.83  -2.75
iter:  17 19:03:11  -133.688822c -4.07  -2.86
iter:  18 19:04:20  -133.681531c -4.18  -2.88
iter:  19 19:05:28  -133.680994c -4.66  -2.92
iter:  20 19:06:25  -133.679187c -4.95  -3.00
iter:  21 19:07:20  -133.683870c -4.93  -3.23
iter:  22 19:08:14  -133.677452c -5.26  -3.27
iter:  23 19:09:08  -133.676976c -5.45  -3.67
iter:  24 19:10:09  -133.677094c -6.13  -3.76
iter:  25 19:11:24  -133.676734c -6.19  -3.78
iter:  26 19:12:39  -133.676667c -6.16  -3.95
iter:  27 19:13:53  -133.676827c -6.45  -4.05c
iter:  28 19:15:08  -133.676923c -6.67  -4.13c
iter:  29 19:16:22  -133.676910c -6.58  -3.96
iter:  30 19:17:37  -133.677022c -6.87  -4.31c
iter:  31 19:18:52  -133.676954c -7.55c -4.36c

Converged after 31 iterations.

Dipole moment: (-155.836430, 1.990078, 0.027585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -220.993408
Potential:      +25.817201
External:        +0.000000
XC:             +66.158455
Entropy (-ST):   -2.551441
Local:           -3.383482
--------------------------
Free energy:   -134.952674
Extrapolated:  -133.676954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.41694    1.45680
  0   350     -0.39526    1.36693
  0   351     -0.37518    1.27704
  0   352     -0.35329    1.17325

  1   349     -0.37505    1.27646
  1   350     -0.34568    1.13611
  1   351     -0.33535    1.08511
  1   352     -0.30507    0.93402


Fermi level: -0.31828

No gap

Forces in eV/Ang:
  0 Pd    0.16080   -0.02266    0.30845
  1 Pd    0.13796   -0.13618    0.33528
  2 Pd   -0.07644   -0.05940   -0.03191
  3 Pd   -0.03247    0.18667   -0.06781
  4 Au   -0.03701    0.03844   -0.62136
  5 Pd   -0.06076    0.19586   -0.29866
  6 Pd   -0.08926    0.00844   -0.23913
  7 Pd   -0.07118    0.03104   -0.05795
  8 Pd    0.26767   -0.10451   -0.05771
  9 Au   -0.12585    0.07436    0.10972
 10 Pd   -0.02170   -0.02328    0.04445
 11 Pd    0.11084    0.16757    0.14133
 12 Pd   -0.18638   -0.02754    0.05359
 13 Pd    0.14367    0.00937   -0.05450
 14 Pd   -0.14451    0.10709    0.02483
 15 Pd    0.02444    0.06503   -0.18366
 16 Au    0.22836    0.11980    0.13985
 17 Pd    0.29212    0.03231    0.12669
 18 Pd    0.12264    0.18408    0.20945
 19 Pd    0.01595   -0.13162    0.11178
 20 Pd   -0.04991    0.12462   -0.03101
 21 Pd   -0.08898    0.01353    0.00564
 22 Pd   -0.08333    0.08237   -0.22371
 23 Pd   -0.16591   -0.11973   -0.42476
 24 Pd    0.04811   -0.16720    0.30911
 25 Pd    0.17841   -0.12636    0.09112
 26 Pd   -0.19570    0.00002   -0.07697
 27 Pd    0.04063    0.07889   -0.03599
 28 Au   -0.19501    0.16574   -0.90773
 29 Pd   -0.23708    0.03882   -0.32386
 30 Au    0.32171    0.20269   -0.03819
 31 Au   -0.06418   -0.28018   -0.25892
 32 Pd    0.05824   -0.18823    0.08291
 33 Pd    0.18281   -0.12753    0.22127
 34 Pd   -0.22357   -0.03546    0.14683
 35 Pd   -0.10407    0.09770    0.25350
 36 Pd    0.19869    0.03719    0.13284
 37 Au   -0.09452   -0.08545    0.20348
 38 Pd    0.01978   -0.00367   -0.26772
 39 Pd   -0.17920    0.06566   -0.10479
 40 Pd   -0.06748   -0.23721    0.24989
 41 Au   -0.05221   -0.23490    0.14326
 42 Pd   -0.09796   -0.09607    0.34348
 43 Pd    0.08339   -0.05961    0.29747
 44 Au   -0.00045   -0.04361    0.27494
 45 Au    0.03482    0.00437    0.27081
 46 Pd    0.07646    0.17600   -0.42727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296966   -0.002266   10.030845    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089868    2.185027   10.033528    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580463    4.024909   10.816196    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789673    1.850872   10.812606    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277185    3.668253   11.576638    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479624    1.485349   11.608907    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964740    3.298811   12.434247    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171361    1.102426   12.452365    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717280    2.921076   13.271775    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882742    0.740318   13.288519    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381123    2.562757   14.101378    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599190    0.383197   14.111066    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057435    2.195891   14.921679    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295253    0.000937   14.910870    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778470    1.842913   15.738189    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590551    4.037352   15.717340    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508535    1.477744   16.569078    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310098    3.667640   16.567762    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190743    1.117731   17.395425    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975260    3.284806   17.385658    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890336    0.745344   18.190765    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681616    2.932880   18.194430    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579773    0.374677   18.990882    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366701    2.553113   18.970776    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876069    4.380570   10.030911    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684286    6.583299   10.009112    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.158909    8.428141   10.811690    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387356    6.237383   10.815788    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.851758    8.078272   11.548000    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052364    5.866935   11.606387    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.596208    7.715527   12.454341    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.762433    5.468594   12.432268    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286710    7.309994   13.285838    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503981    5.117419   13.299673    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.951308    6.958830   14.111616    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168072    4.773501   14.122283    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686313    6.599654   14.929604    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.861806    4.388745   14.936668    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385270    6.229127   15.708934    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160559    8.434705   15.725227    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069324    5.839333   16.580082    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.866037    8.038209   16.569419    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.759055    5.487005   17.408827    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572376    7.689296   17.404227    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485655    5.125810   18.221360    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.284368    7.329254   18.220947    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.981311    6.979976   18.970526    ( 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 19:20:54  -137.979731  -1.54
iter:   2 19:22:15  -139.192122  -1.83  -1.97
iter:   3 19:23:36  -137.492534  -2.14  -1.93
iter:   4 19:24:56  -134.278567  -2.71  -2.01
iter:   5 19:26:16  -134.102944  -3.20  -2.46
iter:   6 19:27:37  -134.016845c -3.63  -2.59
iter:   7 19:28:58  -133.991769c -3.81  -2.75
iter:   8 19:30:19  -133.988068c -4.05  -2.91
iter:   9 19:31:40  -133.978592c -4.29  -2.95
iter:  10 19:33:01  -133.975668c -4.67  -3.11
iter:  11 19:34:22  -133.984688c -4.84  -3.21
iter:  12 19:35:42  -133.975583c -4.63  -3.11
iter:  13 19:37:02  -133.973966c -5.34  -3.34
iter:  14 19:38:23  -133.974008c -5.24  -3.50
iter:  15 19:39:39  -133.973763c -5.58  -3.61
iter:  16 19:40:46  -133.973177c -5.55  -3.68
iter:  17 19:41:59  -133.973458c -5.90  -3.88
iter:  18 19:43:12  -133.973056c -6.28  -3.82
iter:  19 19:44:26  -133.972926c -6.46  -3.99
iter:  20 19:45:39  -133.972873c -6.47  -4.10c
iter:  21 19:46:52  -133.972861c -6.61  -4.22c
iter:  22 19:48:08  -133.972810c -7.05  -4.23c
iter:  23 19:49:22  -133.972848c -7.25  -4.37c
iter:  24 19:50:37  -133.972846c -7.11  -4.34c
iter:  25 19:51:49  -133.972835c -7.24  -4.28c
iter:  26 19:53:00  -133.972866c -7.55c -4.58c

Converged after 26 iterations.

Dipole moment: (-154.127661, 2.555578, 0.022288) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -227.781747
Potential:      +31.580715
External:        +0.000000
XC:             +66.876494
Entropy (-ST):   -2.543234
Local:           -3.376711
--------------------------
Free energy:   -135.244483
Extrapolated:  -133.972866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42469    1.44853
  0   350     -0.40178    1.35252
  0   351     -0.38571    1.28029
  0   352     -0.36482    1.18151

  1   349     -0.38153    1.26091
  1   350     -0.35436    1.13048
  1   351     -0.34397    1.07910
  1   352     -0.30954    0.90741


Fermi level: -0.32811

No gap

Forces in eV/Ang:
  0 Pd    0.07753    0.01232    0.09587
  1 Pd    0.09663   -0.12596    0.11141
  2 Pd    0.04706   -0.00353   -0.04174
  3 Pd   -0.01095    0.05261   -0.00883
  4 Au   -0.06252    0.06248   -0.29868
  5 Pd   -0.04348    0.04783   -0.18779
  6 Pd   -0.13391    0.04706    0.11042
  7 Pd   -0.03584    0.12887    0.07641
  8 Pd    0.05329   -0.04841   -0.00820
  9 Au    0.05540   -0.01486   -0.06452
 10 Pd    0.09169    0.01876   -0.06600
 11 Pd   -0.01751   -0.06491   -0.02708
 12 Pd   -0.11705    0.03750   -0.02164
 13 Pd    0.04269    0.02399    0.07095
 14 Pd    0.01892   -0.03319    0.03537
 15 Pd    0.03566    0.03454    0.04134
 16 Au    0.02749   -0.04441   -0.10315
 17 Pd    0.09360    0.09605    0.10548
 18 Pd    0.11591   -0.00117    0.16291
 19 Pd    0.02341   -0.07424    0.16191
 20 Pd   -0.05089    0.06903   -0.03956
 21 Pd   -0.07617    0.04437   -0.03999
 22 Pd   -0.07383    0.06221   -0.11611
 23 Pd   -0.08212   -0.03858   -0.15462
 24 Pd   -0.00835   -0.09805    0.04210
 25 Pd    0.15808   -0.08027    0.07261
 26 Pd   -0.08088    0.00438    0.01125
 27 Pd   -0.00843   -0.02170   -0.01331
 28 Au   -0.01698    0.02620   -0.36057
 29 Pd   -0.09145    0.04740   -0.14753
 30 Au   -0.19283   -0.03045    0.08088
 31 Au   -0.03411    0.17987    0.16082
 32 Pd    0.07645   -0.06421   -0.03128
 33 Pd    0.04867   -0.05908   -0.05572
 34 Pd    0.06582   -0.00207   -0.10037
 35 Pd    0.00750   -0.08007   -0.02283
 36 Pd   -0.00788    0.01928   -0.02440
 37 Au   -0.00522    0.02786   -0.03416
 38 Pd    0.01830    0.01866    0.13344
 39 Pd   -0.07657   -0.01787    0.09116
 40 Pd   -0.10024   -0.10930    0.19662
 41 Au    0.03077    0.00468   -0.15527
 42 Pd    0.02896   -0.11972    0.21334
 43 Pd    0.09923   -0.03419    0.17175
 44 Au    0.01677   -0.00589    0.06415
 45 Au   -0.01964    0.00459    0.08778
 46 Pd    0.01402    0.10408   -0.13780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312247   -0.001327   10.053129    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106984    2.164066   10.058707    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584360    4.022604   10.809659    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787214    1.863638   10.809336    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267726    3.677750   11.517711    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471963    1.497763   11.574701    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944171    3.305331   12.441542    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164394    1.120525   12.460736    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732640    2.911407   13.268901    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886222    0.740639   13.283328    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392647    2.564533   14.093973    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600287    0.379743   14.111832    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.036107    2.200028   14.920457    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305371    0.004418   14.918622    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776520    1.841808   15.743660    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596050    4.043955   15.717163    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.519249    1.475540   16.559681    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331574    3.681413   16.585707    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209949    1.123264   17.423565    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978867    3.270864   17.410647    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882026    0.758376   18.184546    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668735    2.939199   18.189287    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567379    0.385497   18.968526    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350652    2.544281   18.937085    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876446    4.362362   10.046064    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.710825    6.568718   10.021585    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.142104    8.428724   10.810807    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387490    6.236935   10.812906    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.843473    8.086879   11.471991    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032874    5.874439   11.576757    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.580503    7.717741   12.463917    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.755913    5.483859   12.445655    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298678    7.295638   13.284240    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.516103    5.105620   13.299101    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953153    6.957459   14.102804    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165853    4.765871   14.127080    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691406    6.603367   14.930464    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.858191    4.389809   14.938412    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388316    6.231495   15.718409    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.144836    8.434357   15.734113    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.053906    5.817465   16.613955    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.868516    8.031572   16.553195    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.759880    5.468114   17.447816    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588151    7.682906   17.436263    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.487872    5.123679   18.238388    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.282832    7.329999   18.240991    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.985538    6.999258   18.938994    ( 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 19:54:46  -136.651371  -1.76
iter:   2 19:55:57  -139.909277  -1.88  -2.04
iter:   3 19:57:11  -136.609585  -2.23  -1.94
iter:   4 19:58:24  -134.258652  -2.91  -2.10
iter:   5 19:59:36  -134.155680  -3.36  -2.65
iter:   6 20:00:48  -134.120761c -3.82  -2.73
iter:   7 20:02:02  -134.104416c -4.08  -2.92
iter:   8 20:03:15  -134.101373c -4.22  -3.06
iter:   9 20:04:27  -134.104609c -4.76  -3.18
iter:  10 20:05:39  -134.099729c -4.96  -3.17
iter:  11 20:06:52  -134.097921c -5.08  -3.31
iter:  12 20:08:05  -134.097409c -4.86  -3.48
iter:  13 20:09:17  -134.096866c -5.66  -3.58
iter:  14 20:10:29  -134.096757c -5.79  -3.71
iter:  15 20:11:41  -134.096890c -5.73  -3.80
iter:  16 20:12:54  -134.096685c -5.91  -3.84
iter:  17 20:14:05  -134.096675c -6.39  -4.06c
iter:  18 20:15:17  -134.096601c -6.72  -4.21c
iter:  19 20:16:29  -134.096660c -6.72  -4.24c
iter:  20 20:17:41  -134.096631c -6.83  -4.31c
iter:  21 20:18:54  -134.096635c -7.14  -4.46c
iter:  22 20:20:07  -134.096656c -7.38  -4.53c
iter:  23 20:21:19  -134.096666c -7.49c -4.43c

Converged after 23 iterations.

Dipole moment: (-153.384909, 2.739916, 0.020372) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -230.657680
Potential:      +33.811891
External:        +0.000000
XC:             +67.394502
Entropy (-ST):   -2.527172
Local:           -3.381792
--------------------------
Free energy:   -135.360252
Extrapolated:  -134.096666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43531    1.44062
  0   350     -0.41500    1.35528
  0   351     -0.40105    1.29288
  0   352     -0.37977    1.19287

  1   349     -0.39331    1.25712
  1   350     -0.36434    1.11762
  1   351     -0.35575    1.07507
  1   352     -0.31908    0.89229


Fermi level: -0.34071

No gap

Forces in eV/Ang:
  0 Pd   -0.01193   -0.00230    0.02827
  1 Pd    0.05098   -0.06552   -0.02231
  2 Pd   -0.03586    0.04909   -0.01982
  3 Pd    0.00453   -0.01012    0.01925
  4 Au    0.00079    0.00176   -0.13725
  5 Pd   -0.00080   -0.05242   -0.08006
  6 Pd   -0.03213    0.08868    0.15088
  7 Pd   -0.06457    0.00132    0.10058
  8 Pd   -0.05358    0.03921    0.01174
  9 Au    0.03993   -0.03078   -0.03611
 10 Pd    0.01233    0.02523   -0.07511
 11 Pd   -0.02615   -0.04286   -0.13070
 12 Pd    0.06818    0.00938    0.06124
 13 Pd   -0.01678   -0.03401    0.05042
 14 Pd    0.00334   -0.02117   -0.04464
 15 Pd    0.03113   -0.00041    0.06032
 16 Au    0.01473   -0.04662   -0.17795
 17 Pd   -0.05040   -0.01054    0.05593
 18 Pd   -0.00924   -0.03397    0.07947
 19 Pd    0.01090    0.02322    0.06382
 20 Pd    0.01652   -0.02414    0.00258
 21 Pd   -0.00053    0.00254   -0.02743
 22 Pd   -0.06465    0.03911   -0.07346
 23 Pd   -0.03645    0.00428    0.01863
 24 Pd    0.00353    0.00601    0.02953
 25 Pd    0.08982   -0.06507    0.02109
 26 Pd    0.01783   -0.00876    0.03912
 27 Pd   -0.05394    0.01408   -0.00582
 28 Au    0.00496   -0.00596   -0.16374
 29 Pd    0.05210    0.01039   -0.05866
 30 Au   -0.08216    0.01961    0.06984
 31 Au   -0.03980    0.06737    0.06252
 32 Pd   -0.04115    0.03711   -0.01673
 33 Pd   -0.01323    0.01846   -0.08132
 34 Pd    0.01894    0.00851   -0.08285
 35 Pd    0.02506   -0.01756   -0.08272
 36 Pd    0.00338   -0.02738    0.07238
 37 Au    0.01877    0.00986    0.07447
 38 Pd   -0.00266    0.00334    0.12263
 39 Pd    0.05731   -0.03802    0.03467
 40 Pd    0.04373    0.00385    0.03484
 41 Au    0.03731   -0.02930   -0.15510
 42 Pd    0.01439   -0.00489    0.03487
 43 Pd   -0.01764    0.01336    0.05690
 44 Au    0.02029   -0.00947    0.03177
 45 Au   -0.00186    0.00849    0.08537
 46 Pd   -0.00797    0.08128    0.02731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317081   -0.001695   10.067485    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120673    2.147327   10.067279    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579456    4.027898   10.804669    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786704    1.868378   10.810139    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264688    3.681170   11.473826    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468879    1.496710   11.550029    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932785    3.319471   12.461044    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152584    1.126181   12.476113    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733239    2.912666   13.268919    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890951    0.737519   13.278424    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397258    2.568180   14.082185    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598523    0.375192   14.096005    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.036975    2.202092   14.929284    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307864    0.000837   14.926971    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774444    1.840063   15.739384    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602204    4.046636   15.722883    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.527412    1.470160   16.534499    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334653    3.684246   16.600153    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215723    1.122671   17.445235    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981592    3.268359   17.427938    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881295    0.760404   18.182740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663845    2.941496   18.184156    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553878    0.395032   18.949099    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.338873    2.540757   18.924400    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877700    4.355809   10.058615    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.733045    6.553956   10.029221    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.137175    8.427680   10.814884    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380663    6.239836   10.810805    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.839157    8.090744   11.415749    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031342    5.878495   11.555957    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.569254    7.723852   12.475672    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.747732    5.493523   12.454421    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297153    7.294148   13.282636    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.520182    5.103114   13.290800    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953191    6.957760   14.090969    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167248    4.762674   14.120528    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.696031    6.601147   14.942497    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.858463    4.390285   14.951955    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389071    6.232564   15.734236    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.145869    8.429933   15.739916    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.054697    5.808628   16.631638    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.873623    8.022451   16.529301    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760739    5.460851   17.468220    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591271    7.682141   17.457126    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.491276    5.121181   18.251300    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.282629    7.331436   18.262062    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986674    7.018246   18.928071    ( 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 20:23:03  -135.004996  -2.19
iter:   2 20:24:15  -136.614782  -2.29  -2.27
iter:   3 20:25:28  -135.322998  -2.65  -2.12
iter:   4 20:26:39  -134.196394  -3.31  -2.24
iter:   5 20:27:51  -134.161517  -3.94  -2.91
iter:   6 20:29:03  -134.155646c -4.37  -3.06
iter:   7 20:30:15  -134.152569c -4.36  -3.17
iter:   8 20:31:29  -134.151235c -4.83  -3.33
iter:   9 20:32:41  -134.150064c -5.26  -3.44
iter:  10 20:33:53  -134.150218c -5.37  -3.52
iter:  11 20:35:05  -134.149034c -5.29  -3.59
iter:  12 20:36:16  -134.148892c -5.77  -3.74
iter:  13 20:37:12  -134.148901c -6.15  -3.83
iter:  14 20:38:09  -134.148736c -6.13  -3.86
iter:  15 20:39:07  -134.148652c -6.18  -4.04c
iter:  16 20:40:04  -134.148738c -6.38  -4.22c
iter:  17 20:41:20  -134.148674c -6.96  -4.31c
iter:  18 20:42:38  -134.148692c -7.11  -4.35c
iter:  19 20:43:56  -134.148726c -7.18  -4.39c
iter:  20 20:45:15  -134.148689c -7.18  -4.35c
iter:  21 20:46:33  -134.148682c -7.46c -4.64c

Converged after 21 iterations.

Dipole moment: (-152.889895, 2.938268, 0.019691) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.609334
Potential:      +35.326192
External:        +0.000000
XC:             +67.764196
Entropy (-ST):   -2.512511
Local:           -3.373481
--------------------------
Free energy:   -135.404938
Extrapolated:  -134.148682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44484    1.43841
  0   350     -0.42610    1.35972
  0   351     -0.41128    1.29358
  0   352     -0.39205    1.20347

  1   349     -0.40312    1.25589
  1   350     -0.37318    1.11150
  1   351     -0.36490    1.07047
  1   352     -0.32543    0.87393


Fermi level: -0.35078

No gap

Forces in eV/Ang:
  0 Pd   -0.03830   -0.00661   -0.00607
  1 Pd    0.01995   -0.01028   -0.00866
  2 Pd   -0.03706   -0.00177    0.01292
  3 Pd    0.00212   -0.00442    0.03905
  4 Au    0.03104   -0.03446   -0.04495
  5 Pd   -0.00473   -0.02070   -0.02377
  6 Pd   -0.00294    0.00268    0.06684
  7 Pd    0.00873    0.00213    0.05193
  8 Pd   -0.05428    0.05973    0.00741
  9 Au   -0.00773   -0.00962   -0.03344
 10 Pd   -0.01593    0.03897   -0.06668
 11 Pd   -0.03186   -0.00481   -0.13552
 12 Pd    0.05874   -0.02458    0.08856
 13 Pd    0.00117   -0.03621    0.04455
 14 Pd    0.03066   -0.02607   -0.03300
 15 Pd    0.02613   -0.01949    0.02271
 16 Au   -0.02391   -0.02367   -0.07912
 17 Pd   -0.04490   -0.04048   -0.01530
 18 Pd   -0.05076   -0.03611    0.01924
 19 Pd   -0.01503    0.03432    0.03223
 20 Pd    0.03045   -0.03606   -0.01476
 21 Pd    0.04185   -0.02711   -0.03756
 22 Pd   -0.02290    0.02805   -0.07611
 23 Pd   -0.03624   -0.02189    0.05165
 24 Pd   -0.00884    0.03196    0.01344
 25 Pd    0.00762   -0.01141   -0.00841
 26 Pd    0.02457   -0.01701    0.04000
 27 Pd   -0.00187    0.02371    0.01625
 28 Au    0.04948   -0.04858   -0.06538
 29 Pd    0.04196    0.00418   -0.01518
 30 Au   -0.04891   -0.02542    0.02298
 31 Au   -0.00010    0.04503    0.04371
 32 Pd   -0.05412    0.03532    0.01653
 33 Pd   -0.02750    0.03908   -0.03351
 34 Pd   -0.01180   -0.01431   -0.07499
 35 Pd   -0.01496    0.03425   -0.03086
 36 Pd    0.02200   -0.05593    0.03217
 37 Au    0.03547    0.04050    0.07614
 38 Pd    0.02864   -0.01662    0.05711
 39 Pd    0.05582   -0.04121    0.01426
 40 Pd    0.03655    0.04337   -0.03243
 41 Au    0.01957    0.00606   -0.05350
 42 Pd    0.01463    0.05465   -0.00218
 43 Pd   -0.04957    0.02546    0.02314
 44 Au    0.00313    0.01548    0.02585
 45 Au   -0.00004    0.00220    0.04648
 46 Pd    0.01042    0.04986    0.06518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315555   -0.002825   10.075842    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.131391    2.136555   10.073747    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572189    4.028874   10.803942    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786384    1.871864   10.815743    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267036    3.678434   11.441078    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465786    1.495664   11.531933    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925259    3.325667   12.478056    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148623    1.131016   12.490340    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728259    2.920623   13.269435    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891282    0.735323   13.271336    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397814    2.575624   14.066973    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593606    0.373162   14.070231    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042721    2.199414   14.946161    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310897   -0.005516   14.937561    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777587    1.835742   15.733625    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609228    4.045704   15.727539    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.528960    1.464870   16.512899    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332910    3.680917   16.605715    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212938    1.118416   17.460384    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980750    3.270379   17.442739    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884441    0.757797   18.178856    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666545    2.938980   18.175890    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543640    0.404488   18.926595    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326301    2.534427   18.921658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877024    4.355337   10.068430    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.746227    6.544585   10.032618    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.136175    8.424756   10.822043    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378221    6.244811   10.812060    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.843380    8.086417   11.372011    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.033673    5.881718   11.541029    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.557117    7.723208   12.484402    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.743741    5.504637   12.464866    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290078    7.296365   13.284808    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.519751    5.106177   13.283644    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.950620    6.955298   14.074718    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164643    4.766311   14.115248    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.702610    6.592355   14.952349    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.863162    4.396502   14.969591    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394277    6.230649   15.748632    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151998    8.422253   15.744850    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.058287    5.808342   16.638331    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.878520    8.018315   16.511229    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762980    5.463886   17.481652    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587123    7.684714   17.473517    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.493229    5.122245   18.263265    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.282503    7.332392   18.280430    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989590    7.035897   18.928315    ( 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 20:48:27  -134.575124  -2.34
iter:   2 20:49:45  -134.566623  -2.69  -2.43
iter:   3 20:51:04  -134.274247c -3.36  -2.51
iter:   4 20:52:23  -134.201231  -3.94  -2.71
iter:   5 20:53:42  -134.181903c -4.46  -2.97
iter:   6 20:55:00  -134.179703c -4.47  -3.18
iter:   7 20:56:19  -134.177458c -4.80  -3.30
iter:   8 20:57:38  -134.177151c -4.97  -3.44
iter:   9 20:58:56  -134.176415c -5.32  -3.56
iter:  10 21:00:15  -134.178782c -5.29  -3.65
iter:  11 21:01:34  -134.176006c -5.60  -3.45
iter:  12 21:02:51  -134.175660c -5.93  -3.86
iter:  13 21:04:09  -134.175746c -6.19  -3.97
iter:  14 21:05:16  -134.175747c -6.30  -4.08c
iter:  15 21:06:23  -134.175783c -6.41  -4.20c
iter:  16 21:07:34  -134.175775c -6.71  -4.28c
iter:  17 21:08:43  -134.175742c -6.85  -4.37c
iter:  18 21:09:55  -134.175701c -7.14  -4.37c
iter:  19 21:11:06  -134.175720c -7.48c -4.43c

Converged after 19 iterations.

Dipole moment: (-153.022943, 3.136549, 0.019691) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.877211
Potential:      +36.318904
External:        +0.000000
XC:             +67.998046
Entropy (-ST):   -2.501836
Local:           -3.364541
--------------------------
Free energy:   -135.426638
Extrapolated:  -134.175720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45176    1.43689
  0   350     -0.43434    1.36382
  0   351     -0.41749    1.28859
  0   352     -0.40090    1.21089

  1   349     -0.41002    1.25401
  1   350     -0.38041    1.11120
  1   351     -0.37118    1.06539
  1   352     -0.32996    0.86032


Fermi level: -0.35808

No gap

Forces in eV/Ang:
  0 Pd   -0.02562    0.00189   -0.00547
  1 Pd   -0.00133    0.01192   -0.00754
  2 Pd   -0.00057   -0.01547    0.03284
  3 Pd   -0.00129   -0.01616    0.02811
  4 Au    0.01449   -0.00990    0.02596
  5 Pd    0.01044    0.00169    0.02209
  6 Pd    0.01824   -0.00900    0.01918
  7 Pd    0.01220   -0.02473    0.00009
  8 Pd   -0.03879    0.04550    0.01433
  9 Au   -0.01825   -0.00739    0.00211
 10 Pd   -0.00840    0.01726   -0.02986
 11 Pd   -0.01973    0.01417   -0.05877
 12 Pd    0.02313   -0.00876    0.05029
 13 Pd   -0.00622   -0.01692    0.00289
 14 Pd    0.01295   -0.00219   -0.02716
 15 Pd    0.02539   -0.01326   -0.00410
 16 Au   -0.00800    0.00497   -0.03336
 17 Pd   -0.02243   -0.03357   -0.03515
 18 Pd   -0.04642   -0.02276   -0.01352
 19 Pd   -0.01465    0.01562    0.00226
 20 Pd   -0.00796   -0.00564   -0.03512
 21 Pd    0.02278    0.00545   -0.04020
 22 Pd    0.01556    0.00131   -0.01713
 23 Pd   -0.01707   -0.02581    0.03340
 24 Pd   -0.01663    0.03304    0.01057
 25 Pd   -0.02959    0.00558   -0.04646
 26 Pd    0.01374   -0.00670    0.01418
 27 Pd    0.03058   -0.00425    0.02886
 28 Au    0.02381   -0.02021   -0.00482
 29 Pd    0.00565   -0.02087    0.02692
 30 Au    0.03683    0.00432   -0.01958
 31 Au    0.00013   -0.03241   -0.00388
 32 Pd   -0.03823    0.02290    0.02927
 33 Pd   -0.00177    0.01573    0.00174
 34 Pd   -0.02612    0.00660   -0.02516
 35 Pd   -0.00889    0.01272    0.00559
 36 Pd    0.02697   -0.00792    0.00875
 37 Au   -0.00273    0.00550    0.03476
 38 Pd    0.01886   -0.01931    0.01651
 39 Pd    0.02644   -0.02574   -0.00658
 40 Pd    0.00978    0.04898   -0.03589
 41 Au   -0.00024   -0.00331   -0.02460
 42 Pd    0.01168    0.05603   -0.00432
 43 Pd   -0.02149    0.00756   -0.00692
 44 Au   -0.00159    0.01332    0.00850
 45 Au   -0.00224   -0.00380    0.00318
 46 Pd    0.02264    0.00725    0.04717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312332   -0.002687   10.076464    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133111    2.135900   10.073577    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571227    4.027501   10.807558    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786210    1.870293   10.819978    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268885    3.677109   11.438759    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466560    1.495381   11.531435    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925919    3.326103   12.484086    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149107    1.129069   12.493099    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722559    2.927270   13.271328    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889706    0.733833   13.270148    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397302    2.578875   14.060725    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590285    0.373949   14.058879    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046423    2.198253   14.954580    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310429   -0.008487   14.939850    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779754    1.834590   15.729447    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613466    4.044054   15.728337    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.528178    1.464238   16.504529    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329724    3.676706   16.602800    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207243    1.114751   17.461543    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979023    3.272519   17.445736    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883839    0.756771   18.174048    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669424    2.939495   18.169696    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543635    0.406217   18.921063    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322311    2.530538   18.925303    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874886    4.359103   10.070978    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.745287    6.543495   10.027752    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.137717    8.423546   10.825004    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381177    6.244853   10.815640    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.846916    8.083355   11.364490    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.034877    5.879800   11.541813    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558535    7.723492   12.483908    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.742933    5.503442   12.466910    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284545    7.299588   13.288304    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.519406    5.108476   13.282028    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.947721    6.955876   14.068640    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163542    4.767794   14.114405    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.706483    6.590175   14.954893    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.863600    4.398169   14.976139    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.397218    6.228179   15.753937    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156211    8.417828   15.745316    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.059902    5.814061   16.635539    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.879501    8.017439   16.504312    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764954    5.470638   17.483469    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584187    7.685962   17.475423    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.493474    5.123936   18.265953    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.282103    7.332121   18.283711    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.992606    7.039697   18.934109    ( 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 21:12:51  -134.210453  -3.15
iter:   2 21:14:02  -134.248831  -3.72  -2.98
iter:   3 21:15:12  -134.253436c -4.03  -2.85
iter:   4 21:16:24  -134.183907c -4.50  -2.80
iter:   5 21:17:36  -134.182866c -5.23  -3.45
iter:   6 21:18:47  -134.182673c -5.42  -3.60
iter:   7 21:19:59  -134.182686c -5.54  -3.72
iter:   8 21:21:10  -134.182892c -5.72  -3.88
iter:   9 21:22:21  -134.182963c -6.06  -4.01c
iter:  10 21:23:33  -134.182791c -6.30  -3.91
iter:  11 21:24:44  -134.182695c -6.41  -4.01c
iter:  12 21:25:55  -134.182515c -6.50  -4.22c
iter:  13 21:27:07  -134.182494c -6.98  -4.38c
iter:  14 21:28:17  -134.182487c -7.13  -4.48c
iter:  15 21:29:24  -134.182473c -7.07  -4.63c
iter:  16 21:30:34  -134.182496c -7.56c -4.67c

Converged after 16 iterations.

Dipole moment: (-153.300433, 3.153176, 0.017966) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.106262
Potential:      +36.519969
External:        +0.000000
XC:             +68.019172
Entropy (-ST):   -2.500874
Local:           -3.364939
--------------------------
Free energy:   -135.432933
Extrapolated:  -134.182496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45212    1.43686
  0   350     -0.43473    1.36390
  0   351     -0.41724    1.28574
  0   352     -0.40113    1.21021

  1   349     -0.41026    1.25342
  1   350     -0.38067    1.11063
  1   351     -0.37172    1.06624
  1   352     -0.33041    0.86070


Fermi level: -0.35845

No gap

Forces in eV/Ang:
  0 Pd   -0.00420   -0.00141   -0.00422
  1 Pd    0.00211    0.00586    0.01034
  2 Pd   -0.00213   -0.00325    0.01986
  3 Pd   -0.00158   -0.00141    0.01460
  4 Au    0.01238   -0.00955    0.03466
  5 Pd   -0.00152    0.00721    0.02107
  6 Pd   -0.00001   -0.01673    0.00828
  7 Pd    0.01285   -0.00010    0.00240
  8 Pd   -0.01082    0.01201    0.01511
  9 Au   -0.01391   -0.00026    0.01155
 10 Pd    0.00300   -0.00265   -0.01537
 11 Pd   -0.00090    0.00668   -0.03050
 12 Pd   -0.00554   -0.01393    0.01664
 13 Pd   -0.00178   -0.00093   -0.00205
 14 Pd    0.00511    0.00005   -0.01431
 15 Pd    0.01295    0.00791   -0.01008
 16 Au   -0.00372    0.00077   -0.00738
 17 Pd   -0.00185   -0.00835   -0.00538
 18 Pd   -0.02402   -0.01295   -0.00576
 19 Pd   -0.01198    0.00942    0.00933
 20 Pd   -0.00827   -0.00052   -0.03022
 21 Pd    0.00440    0.01287   -0.02991
 22 Pd    0.00609   -0.00319   -0.01847
 23 Pd   -0.01268   -0.01443    0.00013
 24 Pd   -0.00790    0.00826    0.01271
 25 Pd   -0.00685   -0.00639   -0.01611
 26 Pd    0.00248   -0.00730    0.00135
 27 Pd    0.00669    0.00084    0.01206
 28 Au    0.01123   -0.01329    0.00803
 29 Pd   -0.00399   -0.00319    0.03037
 30 Au    0.00973   -0.01259   -0.02216
 31 Au    0.01139   -0.00070   -0.00643
 32 Pd   -0.00992   -0.00030    0.02868
 33 Pd    0.00212    0.00865    0.01963
 34 Pd   -0.00463   -0.00396   -0.01872
 35 Pd   -0.00328    0.00283    0.01577
 36 Pd    0.01552    0.00321   -0.01420
 37 Au   -0.00578    0.01267    0.02214
 38 Pd    0.00729   -0.01127    0.00866
 39 Pd   -0.00665   -0.00832   -0.00286
 40 Pd   -0.00404    0.01851   -0.00168
 41 Au    0.00010    0.00384    0.00328
 42 Pd    0.00680    0.02853    0.00674
 43 Pd   -0.00141    0.00106   -0.00302
 44 Au    0.00595   -0.00075    0.01110
 45 Au    0.00457   -0.00471    0.00371
 46 Pd    0.01394    0.01094    0.00650

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.556    36.556   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    133.601   133.601   1.3% ||
Hamiltonian:                                20.940     0.128   0.0% |
 Atomic:                                     3.811     2.947   0.0% |
  XC Correction:                             0.864     0.864   0.0% |
 Calculate atomic Hamiltonians:             11.731    11.731   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 5.199     5.199   0.1% |
LCAO initialization:                       117.491     0.388   0.0% |
 LCAO eigensolver:                           6.905     0.002   0.0% |
  Calculate projections:                     0.069     0.069   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.572     0.572   0.0% |
  Potential matrix:                          6.131     6.131   0.1% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                             108.759   108.759   1.1% |
 Set positions (LCAO WFS):                   1.439     0.312   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.802     0.802   0.0% |
  ST tci:                                    0.258     0.258   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.963     0.963   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                                9799.726   168.683   1.7% ||
 Davidson:                                8390.041  1466.098  14.4% |-----|
  Apply H:                                 870.232   852.472   8.4% |--|
   HMM T:                                   17.760    17.760   0.2% |
  Subspace diag:                          1426.749     0.046   0.0% |
   calc_h_matrix:                         1075.511   221.245   2.2% ||
    Apply H:                               854.266   835.666   8.2% |--|
     HMM T:                                 18.601    18.601   0.2% |
   diagonalize:                             24.106    24.106   0.2% |
   rotate_psi:                             327.085   327.085   3.2% ||
  calc. matrices:                         3089.188  1355.513  13.3% |----|
   Apply H:                               1733.674  1698.264  16.7% |------|
    HMM T:                                  35.410    35.410   0.3% |
  diagonalize:                             971.832   971.832   9.6% |---|
  rotate_psi:                              565.943   565.943   5.6% |-|
 Density:                                  783.318     0.010   0.0% |
  Atomic density matrices:                   2.022     2.022   0.0% |
  Mix:                                     311.383   311.383   3.1% ||
  Multipole moments:                         0.148     0.148   0.0% |
  Pseudo density:                          469.755   469.746   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              428.204     2.629   0.0% |
  Atomic:                                   61.817    42.717   0.4% |
   XC Correction:                           19.100    19.100   0.2% |
  Calculate atomic Hamiltonians:           249.876   249.876   2.5% ||
  Communicate:                               1.061     1.061   0.0% |
  Poisson:                                   1.212     1.212   0.0% |
  XC 3D grid:                              111.608   111.608   1.1% |
 Orthonormalize:                            29.480     0.004   0.0% |
  calc_s_matrix:                             4.930     4.930   0.0% |
  inverse-cholesky:                          0.439     0.439   0.0% |
  projections:                              16.400    16.400   0.2% |
  rotate_psi_s:                              7.708     7.708   0.1% |
Set symmetry:                                0.015     0.015   0.0% |
Other:                                      46.015    46.015   0.5% |
-------------------------------------------------------------------
Total:                                             10155.356 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 21:30:56 2023
