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

User:   lacmarco@node492.cluster
Date:   Thu Mar 23 00:48:41 2023
Arch:   x86_64
Pid:    20488
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: 222.21 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    Pd                 
                         Au             Pd        
                   Pd             Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                AAu            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Au     Au                   
        Au             Pd             Pd          
                PPd    Pd       Au                
          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 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 Au     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 Au     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 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Au     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 Pd    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 Au     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 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 Pd     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 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 00:52:37  -177.831789
iter:   2 00:54:03  -165.814311  -1.29  -1.20
iter:   3 00:55:30  -160.724858  -1.55  -1.27
iter:   4 00:56:57  -198.598060  -0.73  -1.30
iter:   5 00:58:24  -152.551830  -0.86  -1.28
iter:   6 00:59:50  -142.916325  -1.79  -1.73
iter:   7 01:01:17  -140.010865  -2.22  -1.80
iter:   8 01:02:44  -139.926582  -1.80  -1.86
iter:   9 01:04:12  -137.714094  -2.73  -1.91
iter:  10 01:05:41  -137.618071  -2.78  -2.02
iter:  11 01:07:09  -137.734662c -2.88  -2.12
iter:  12 01:08:38  -137.721751c -3.10  -2.19
iter:  13 01:10:07  -137.422880c -3.29  -2.22
iter:  14 01:11:35  -137.251579  -2.95  -2.35
iter:  15 01:13:03  -137.167519c -3.26  -2.62
iter:  16 01:14:32  -137.161440c -3.93  -2.81
iter:  17 01:16:02  -137.157437c -4.44  -2.87
iter:  18 01:17:31  -137.149688c -4.07  -2.95
iter:  19 01:19:01  -137.143793c -4.50  -3.13
iter:  20 01:20:31  -137.143180c -5.17  -3.39
iter:  21 01:22:00  -137.142877c -5.34  -3.44
iter:  22 01:23:28  -137.142905c -5.62  -3.50
iter:  23 01:24:57  -137.143554c -5.51  -3.57
iter:  24 01:26:28  -137.142832c -5.75  -3.59
iter:  25 01:28:00  -137.142752c -6.26  -3.83
iter:  26 01:29:32  -137.142333c -6.14  -3.85
iter:  27 01:31:06  -137.142172c -6.20  -3.97
iter:  28 01:32:38  -137.142193c -6.63  -4.04c
iter:  29 01:34:10  -137.142236c -6.81  -4.11c
iter:  30 01:35:41  -137.142319c -6.88  -4.13c
iter:  31 01:37:10  -137.142351c -7.32  -4.23c
iter:  32 01:38:40  -137.142402c -7.25  -4.26c
iter:  33 01:40:13  -137.142428c -7.25  -4.29c
iter:  34 01:41:45  -137.142400c -7.24  -4.35c
iter:  35 01:43:18  -137.142395c -7.48c -4.46c

Converged after 35 iterations.

Dipole moment: (-156.127176, 1.427151, -0.040117) |e|*Ang

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

Kinetic:       -225.864734
Potential:      +27.722356
External:        +0.000000
XC:             +65.502654
Entropy (-ST):   -2.567126
Local:           -3.219107
--------------------------
Free energy:   -138.425957
Extrapolated:  -137.142395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41614    1.52019
  0   355     -0.40726    1.48703
  0   356     -0.37783    1.36706
  0   357     -0.33411    1.16491

  1   354     -0.35324    1.25621
  1   355     -0.34239    1.20489
  1   356     -0.31800    1.08566
  1   357     -0.31586    1.07505


Fermi level: -0.30083

No gap

Forces in eV/Ang:
  0 Pd    0.08286    0.08604    0.46667
  1 Pd   -0.07785   -0.20481    0.27064
  2 Pd    0.10137   -0.09987    0.15056
  3 Pd    0.13058   -0.03341   -0.12774
  4 Pd   -0.19958   -0.07866   -0.22288
  5 Pd    0.09358    0.19209   -0.23123
  6 Au   -0.23788    0.11521    0.04509
  7 Pd   -0.35312   -0.05988   -0.07811
  8 Pd    0.28455    0.03309   -0.06561
  9 Au   -0.12340    0.11679    0.11767
 10 Pd    0.15258   -0.03487   -0.19282
 11 Pd    0.33843    0.16784   -0.04565
 12 Pd   -0.15646    0.01753    0.17333
 13 Pd    0.11578   -0.06962   -0.19285
 14 Pd   -0.32489    0.15378    0.05211
 15 Au   -0.14286    0.26259   -0.08398
 16 Au    0.16971   -0.20199   -0.01910
 17 Pd    0.34859    0.05673   -0.19598
 18 Pd    0.31610   -0.17395    0.17960
 19 Pd    0.15804   -0.12609    0.12672
 20 Pd   -0.08388    0.03824   -0.05826
 21 Pd   -0.27812    0.06068    0.08257
 22 Pd   -0.08954   -0.00503   -0.14602
 23 Au    0.00180   -0.02574    0.30644
 24 Au    0.10186    0.07073   -0.24305
 25 Pd    0.06672   -0.04990    0.30177
 26 Pd   -0.17046    0.07825   -0.12505
 27 Au    0.09172   -0.07068   -0.35142
 28 Au    0.19574    0.03285   -0.92652
 29 Pd   -0.19010    0.03724   -0.35011
 30 Pd    0.00995    0.13448    0.09506
 31 Pd    0.20940    0.05321    0.02866
 32 Pd   -0.20444   -0.08368    0.17009
 33 Pd    0.05624   -0.07256    0.05586
 34 Au   -0.07434   -0.40126    0.14772
 35 Pd   -0.19181   -0.04197    0.17909
 36 Pd    0.22427    0.00569   -0.14291
 37 Pd   -0.05459   -0.07053    0.08301
 38 Pd    0.03659    0.19654   -0.04497
 39 Pd   -0.38005    0.08655    0.19595
 40 Pd   -0.01928   -0.12688    0.07266
 41 Au   -0.02367   -0.14012    0.34945
 42 Pd    0.04391   -0.09784    0.37811
 43 Pd    0.27463   -0.22683    0.30794
 44 Pd   -0.14547    0.25060   -0.03169
 45 Pd   -0.07845    0.10869   -0.17275
 46 Au    0.06909    0.10065    0.05281
 47 Pd   -0.07547    0.04196   -0.31150

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289172    0.008604   10.046667    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068287    2.178164   10.027064    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598244    4.020862   10.834443    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805979    1.828863   10.806612    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260928    3.656542   11.616485    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495057    1.484973   11.615650    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949877    3.309488   12.462669    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143167    1.093334   12.450348    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718969    2.934836   13.270985    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882988    0.744561   13.289314    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398551    2.561599   14.077651    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621949    0.383224   14.092369    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060426    2.200399   14.933653    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292464   -0.006962   14.897034    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760431    1.847582   15.740917    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.573820    4.057109   15.727308    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.502671    1.445564   16.553183    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315745    3.670081   16.535495    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210089    1.081927   17.392439    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989469    3.285359   17.387151    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886939    0.736706   18.188040    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662701    2.937595   18.202123    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579152    0.365938   18.998651    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383473    2.562512   19.043896    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.881444    4.404363    9.975695    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673116    6.590945   10.030177    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161433    8.435964   10.806882    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.392465    6.222426   10.784244    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.890832    8.064984   11.546121    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057062    5.866777   11.603762    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.565033    7.708705   12.467666    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789791    5.501934   12.461026    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260442    7.320449   13.294556    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491324    5.122916   13.283133    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.966231    6.922250   14.111705    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159298    4.759534   14.114842    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688872    6.596504   14.902029    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865800    4.390237   14.924621    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386952    6.249148   15.731209    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.140474    8.436795   15.755301    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074144    5.850366   16.562359    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.868891    8.047687   16.590038    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773242    5.486829   17.412290    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591500    7.672574   17.405274    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471152    5.155232   18.190697    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273041    7.339686   18.176591    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.185388    4.773796   19.018533    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966118    6.966572   18.982103    ( 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 01:45:32  -141.356625  -1.47
iter:   2 01:47:06  -143.092793  -1.89  -1.98
iter:   3 01:48:39  -141.535620  -2.10  -1.90
iter:   4 01:50:10  -137.798780  -2.71  -1.96
iter:   5 01:51:44  -137.618009  -3.04  -2.45
iter:   6 01:53:17  -137.500136c -3.47  -2.52
iter:   7 01:54:52  -137.461241c -3.44  -2.69
iter:   8 01:56:24  -137.457196c -3.73  -2.82
iter:   9 01:57:57  -137.444356c -4.37  -2.91
iter:  10 01:59:31  -137.439123c -4.62  -3.03
iter:  11 02:01:06  -137.437590c -4.40  -3.15
iter:  12 02:02:41  -137.438020c -5.01  -3.33
iter:  13 02:04:15  -137.438206c -5.10  -3.38
iter:  14 02:05:49  -137.437530c -5.35  -3.47
iter:  15 02:07:24  -137.436835c -5.37  -3.54
iter:  16 02:08:58  -137.436373c -5.44  -3.65
iter:  17 02:10:33  -137.436202c -5.84  -3.77
iter:  18 02:12:08  -137.436210c -6.26  -3.83
iter:  19 02:13:43  -137.436057c -6.20  -3.89
iter:  20 02:15:19  -137.436050c -6.42  -3.96
iter:  21 02:16:55  -137.435977c -6.80  -4.00
iter:  22 02:18:31  -137.435939c -6.84  -4.06c
iter:  23 02:20:09  -137.436031c -6.57  -4.13c
iter:  24 02:21:43  -137.436029c -6.98  -4.25c
iter:  25 02:23:17  -137.436071c -6.99  -4.32c
iter:  26 02:24:51  -137.436079c -6.99  -4.37c
iter:  27 02:26:26  -137.436075c -7.30  -4.46c
iter:  28 02:28:00  -137.436041c -7.52c -4.45c

Converged after 28 iterations.

Dipole moment: (-151.401642, 1.036990, -0.031939) |e|*Ang

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

Kinetic:       -235.893971
Potential:      +36.289591
External:        +0.000000
XC:             +66.728279
Entropy (-ST):   -2.567826
Local:           -3.276027
--------------------------
Free energy:   -138.719954
Extrapolated:  -137.436041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42325    1.51469
  0   355     -0.41231    1.47338
  0   356     -0.38267    1.35066
  0   357     -0.34132    1.15809

  1   354     -0.35831    1.23964
  1   355     -0.34707    1.18602
  1   356     -0.32903    1.09769
  1   357     -0.32524    1.07886


Fermi level: -0.30943

No gap

Forces in eV/Ang:
  0 Pd   -0.01226    0.01962    0.20438
  1 Pd   -0.00328   -0.07647    0.15838
  2 Pd    0.02630   -0.02742    0.00862
  3 Pd    0.00815    0.03357   -0.02013
  4 Pd   -0.07503    0.02563   -0.17447
  5 Pd   -0.03548    0.07053   -0.22194
  6 Au   -0.05418    0.10560   -0.00218
  7 Pd   -0.03260    0.01964    0.08067
  8 Pd    0.01704   -0.03778   -0.02248
  9 Au    0.09464   -0.15109   -0.03007
 10 Pd    0.04601    0.03063    0.01348
 11 Pd   -0.10732   -0.06264   -0.07300
 12 Pd   -0.09871   -0.01467    0.01755
 13 Pd    0.01645    0.02450    0.02329
 14 Pd    0.02193   -0.02400   -0.00085
 15 Au    0.06501   -0.06930    0.09400
 16 Au    0.10596    0.06095    0.02696
 17 Pd   -0.02651   -0.05666    0.08714
 18 Pd    0.00468    0.01439    0.19506
 19 Pd    0.02801   -0.01253    0.18387
 20 Pd   -0.01845    0.02627    0.05204
 21 Pd   -0.00470    0.00292    0.01035
 22 Pd   -0.03948    0.05209   -0.04082
 23 Au   -0.02650    0.05869    0.00906
 24 Au    0.06476   -0.02359   -0.05599
 25 Pd    0.15574   -0.08715    0.09751
 26 Pd   -0.01005    0.03662    0.03054
 27 Au    0.02792   -0.05767   -0.18384
 28 Au   -0.10852    0.07734   -0.29880
 29 Pd   -0.03773    0.06357   -0.15690
 30 Pd   -0.02312   -0.00766    0.01320
 31 Pd   -0.03156    0.01600    0.01697
 32 Pd    0.01278   -0.04727   -0.05256
 33 Pd    0.10474    0.01459   -0.06703
 34 Au    0.03680    0.13022   -0.13079
 35 Pd   -0.10125   -0.01947   -0.04237
 36 Pd   -0.02078    0.12481    0.03659
 37 Pd   -0.01780   -0.05191    0.03164
 38 Pd    0.01044    0.00403    0.01811
 39 Pd    0.01664   -0.00473   -0.01904
 40 Pd    0.01864   -0.05930    0.05278
 41 Au    0.05095   -0.04439   -0.17737
 42 Pd    0.01225   -0.03956    0.22952
 43 Pd    0.06807   -0.05430    0.15432
 44 Pd    0.01676   -0.01543   -0.00639
 45 Pd   -0.00375   -0.00451    0.01497
 46 Au   -0.03611    0.02911    0.02142
 47 Pd   -0.10785    0.00898   -0.05751

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289394    0.012642   10.080101    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066336    2.165046   10.051145    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603377    4.015627   10.838484    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809563    1.832143   10.801675    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248086    3.657977   11.591471    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492762    1.497135   11.584882    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938719    3.324232   12.463318    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132232    1.094443   12.458272    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726695    2.931055   13.267021    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891646    0.729126   13.288140    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407033    2.564503   14.075362    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616121    0.379226   14.082859    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045663    2.199024   14.939202    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296728   -0.005478   14.895899    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.756481    1.847848   15.741864    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.578600    4.054231   15.736684    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.518553    1.448677   16.555972    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319631    3.664553   16.541812    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216993    1.080124   17.419007    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995942    3.281350   17.411338    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883082    0.740566   18.192994    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656558    2.939159   18.205001    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572706    0.371967   18.990912    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380390    2.568902   19.051122    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.891113    4.403009    9.964220    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692787    6.579685   10.047719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156823    8.441847   10.807963    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.397594    6.214219   10.755543    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.881994    8.074747   11.492331    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048800    5.875008   11.578259    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562512    7.710506   12.471130    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790287    5.504887   12.463599    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.257837    7.313204   13.291789    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504782    5.123175   13.276367    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969068    6.929510   14.099281    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.143526    4.756399   14.113455    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690934    6.611307   14.903462    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862607    4.382710   14.930012    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388916    6.253573   15.732437    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.134793    8.437977   15.756998    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075950    5.840836   16.570032    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.874412    8.039647   16.576187    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775567    5.480206   17.446904    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605032    7.661623   17.429626    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470201    5.158453   18.189307    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271023    7.341340   18.174881    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.182526    4.779245   19.022116    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951908    6.968472   18.969073    ( 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 02:30:14  -139.377810  -2.02
iter:   2 02:31:50  -144.977580  -1.95  -2.12
iter:   3 02:33:25  -138.819299  -2.32  -1.88
iter:   4 02:35:04  -137.637773  -3.06  -2.25
iter:   5 02:36:39  -137.565897  -3.53  -2.72
iter:   6 02:38:12  -137.538417c -3.99  -2.82
iter:   7 02:39:45  -137.524417c -4.35  -3.03
iter:   8 02:41:18  -137.522117c -4.52  -3.18
iter:   9 02:42:52  -137.522457c -5.02  -3.30
iter:  10 02:44:26  -137.521845c -5.28  -3.35
iter:  11 02:46:01  -137.520022c -5.16  -3.41
iter:  12 02:47:36  -137.520202c -5.50  -3.67
iter:  13 02:49:09  -137.520029c -5.87  -3.78
iter:  14 02:50:42  -137.520193c -5.93  -3.84
iter:  15 02:52:16  -137.520225c -6.09  -3.92
iter:  16 02:53:50  -137.519853c -6.22  -3.83
iter:  17 02:55:24  -137.519744c -6.45  -4.03c
iter:  18 02:56:59  -137.519728c -6.65  -4.22c
iter:  19 02:58:34  -137.519643c -7.03  -4.32c
iter:  20 03:00:08  -137.519671c -6.97  -4.42c
iter:  21 03:01:42  -137.519649c -7.19  -4.50c
iter:  22 03:03:18  -137.519644c -7.42c -4.41c

Converged after 22 iterations.

Dipole moment: (-152.416298, 0.491886, -0.025327) |e|*Ang

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

Kinetic:       -239.137069
Potential:      +38.873548
External:        +0.000000
XC:             +67.264815
Entropy (-ST):   -2.558539
Local:           -3.241669
--------------------------
Free energy:   -138.798913
Extrapolated:  -137.519644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42830    1.51231
  0   355     -0.41444    1.45943
  0   356     -0.38614    1.34086
  0   357     -0.34660    1.15607

  1   354     -0.36202    1.23026
  1   355     -0.35150    1.17988
  1   356     -0.33431    1.09562
  1   357     -0.32976    1.07302


Fermi level: -0.31513

No gap

Forces in eV/Ang:
  0 Pd   -0.02242   -0.02255    0.07246
  1 Pd    0.02012   -0.00592    0.08797
  2 Pd   -0.03443    0.01402   -0.03082
  3 Pd   -0.05251    0.08396    0.00518
  4 Pd    0.01483    0.01367   -0.10554
  5 Pd   -0.04671   -0.00266   -0.09250
  6 Au    0.00687    0.01716    0.02507
  7 Pd    0.05099    0.04640    0.13585
  8 Pd   -0.02458   -0.01399    0.01445
  9 Au   -0.01581    0.03365   -0.05577
 10 Pd   -0.06490   -0.00344   -0.01957
 11 Pd   -0.01790    0.01956   -0.08898
 12 Pd    0.03061   -0.02442    0.01045
 13 Pd   -0.02801    0.01531    0.07680
 14 Pd    0.04083   -0.04340   -0.00638
 15 Au    0.00959    0.00312   -0.00437
 16 Au    0.02755   -0.03292   -0.00872
 17 Pd   -0.01503   -0.01693    0.10029
 18 Pd   -0.02825    0.02816    0.12585
 19 Pd   -0.02218    0.00109    0.10794
 20 Pd    0.03598   -0.01816    0.00950
 21 Pd    0.05257   -0.02500    0.00995
 22 Pd   -0.03995    0.03147   -0.06942
 23 Au   -0.03903    0.05909    0.00038
 24 Au    0.04320   -0.03098    0.01763
 25 Pd    0.10516   -0.08230    0.02801
 26 Pd   -0.01966    0.00121    0.03529
 27 Au    0.03933   -0.00735   -0.09955
 28 Au   -0.02059    0.00351   -0.16301
 29 Pd    0.02107    0.02595   -0.08583
 30 Pd   -0.04905   -0.02169    0.01458
 31 Pd   -0.05170    0.01176    0.01789
 32 Pd    0.01491   -0.01816   -0.08951
 33 Pd   -0.01862    0.02474   -0.02872
 34 Au   -0.01164   -0.03141   -0.11448
 35 Pd    0.03121    0.04051   -0.04436
 36 Pd    0.00999   -0.02992    0.06596
 37 Pd   -0.00348    0.02572    0.03796
 38 Pd   -0.00301   -0.03860    0.00768
 39 Pd    0.06476   -0.01224   -0.01838
 40 Pd    0.03428   -0.02815   -0.06562
 41 Au    0.05249    0.01604   -0.08215
 42 Pd    0.00139   -0.00436    0.10018
 43 Pd   -0.03270    0.04010    0.06009
 44 Pd    0.04799   -0.06397    0.02560
 45 Pd    0.02578   -0.02159    0.03593
 46 Au   -0.05634    0.00129    0.03195
 47 Pd   -0.06665    0.04779   -0.02602

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286964    0.011944   10.111715    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067690    2.155886   10.078716    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601504    4.014305   10.837240    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804524    1.846259   10.798797    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242328    3.659845   11.561300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485553    1.504389   11.554051    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.932047    3.334843   12.468015    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131187    1.101454   12.482016    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729609    2.927562   13.266728    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891679    0.728738   13.280307    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402525    2.564877   14.069092    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614590    0.382379   14.064258    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041982    2.194818   14.945300    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295625   -0.003230   14.905097    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.757326    1.842993   15.741896    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.580605    4.056420   15.739264    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.531911    1.442663   16.555656    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323032    3.660087   16.557970    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219329    1.081693   17.452532    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997219    3.278275   17.440411    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885969    0.739923   18.196031    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658771    2.936678   18.208781    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562587    0.379504   18.974993    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372971    2.580648   19.057933    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.903328    4.398403    9.959014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.718711    6.561283   10.063404    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.149753    8.445576   10.812494    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.407051    6.208579   10.723174    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.877062    8.080060   11.432260    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046180    5.883161   11.549472    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553883    7.709489   12.476037    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784883    5.508647   12.467858    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256641    7.306172   13.278604    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508590    5.126299   13.269506    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967689    6.923320   14.077622    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.139080    4.760793   14.107997    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.695974    6.613391   14.912705    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860008    4.382507   14.939275    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389750    6.251823   15.733667    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.137940    8.437600   15.757149    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081858    5.830733   16.564136    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.884766    8.036917   16.561206    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777330    5.475433   17.482335    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.609186    7.660325   17.453421    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475555    5.152843   18.192292    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273218    7.339977   18.177711    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173288    4.783047   19.029287    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.934316    6.977219   18.955616    ( 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 03:05:30  -139.299185  -2.01
iter:   2 03:07:03  -138.866617  -2.16  -2.11
iter:   3 03:08:38  -138.346988  -2.82  -2.28
iter:   4 03:10:13  -137.662139  -3.35  -2.30
iter:   5 03:11:49  -137.586606  -4.04  -2.71
iter:   6 03:13:25  -137.577040c -4.08  -3.00
iter:   7 03:15:02  -137.571437c -4.45  -3.08
iter:   8 03:16:39  -137.570157c -4.64  -3.22
iter:   9 03:18:13  -137.569456c -4.99  -3.31
iter:  10 03:19:48  -137.571911c -4.97  -3.42
iter:  11 03:21:23  -137.568526c -5.30  -3.38
iter:  12 03:22:57  -137.568179c -5.74  -3.73
iter:  13 03:24:32  -137.568224c -5.85  -3.79
iter:  14 03:26:06  -137.568014c -6.01  -3.93
iter:  15 03:27:40  -137.568055c -6.04  -4.06c
iter:  16 03:29:15  -137.568019c -6.47  -4.14c
iter:  17 03:30:50  -137.567942c -6.72  -4.17c
iter:  18 03:32:23  -137.567897c -6.94  -4.19c
iter:  19 03:33:56  -137.567884c -6.97  -4.37c
iter:  20 03:35:30  -137.567875c -7.12  -4.51c
iter:  21 03:37:00  -137.567925c -7.44c -4.64c

Converged after 21 iterations.

Dipole moment: (-153.133804, 0.412125, -0.021521) |e|*Ang

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

Kinetic:       -241.812041
Potential:      +41.004758
External:        +0.000000
XC:             +67.745618
Entropy (-ST):   -2.547872
Local:           -3.232324
--------------------------
Free energy:   -138.841861
Extrapolated:  -137.567925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43698    1.50857
  0   355     -0.42197    1.45085
  0   356     -0.39397    1.33261
  0   357     -0.35676    1.15839

  1   354     -0.36856    1.21528
  1   355     -0.36171    1.18239
  1   356     -0.34260    1.08870
  1   357     -0.33917    1.07162


Fermi level: -0.32482

No gap

Forces in eV/Ang:
  0 Pd   -0.00680   -0.02779   -0.02609
  1 Pd    0.00901    0.02914   -0.01492
  2 Pd   -0.01704    0.02601   -0.02699
  3 Pd   -0.05141    0.02801    0.01164
  4 Pd    0.04168    0.00515    0.00070
  5 Pd   -0.02272   -0.03806    0.01173
  6 Au    0.03383    0.03208    0.05351
  7 Pd    0.00621    0.01719    0.09559
  8 Pd   -0.06370    0.03618    0.02959
  9 Au    0.00868    0.02667   -0.02245
 10 Pd   -0.05035    0.03867   -0.00247
 11 Pd   -0.02383   -0.01880   -0.06443
 12 Pd    0.05089    0.02514    0.07362
 13 Pd   -0.00067   -0.03697    0.07186
 14 Pd    0.04464   -0.00405   -0.00177
 15 Au   -0.01538   -0.02397   -0.01002
 16 Au   -0.02694    0.01369   -0.03979
 17 Pd   -0.00166   -0.01022   -0.01151
 18 Pd   -0.01444    0.01068    0.04110
 19 Pd   -0.01794    0.00781    0.02144
 20 Pd    0.03055   -0.02054   -0.01885
 21 Pd    0.04896   -0.01674   -0.01790
 22 Pd   -0.01546    0.00227   -0.00484
 23 Au   -0.04482   -0.00464    0.02584
 24 Au   -0.01232    0.00183    0.03018
 25 Pd    0.01605   -0.03495   -0.04752
 26 Pd   -0.00129   -0.01477    0.00477
 27 Au    0.05095    0.00103   -0.01699
 28 Au    0.01656   -0.01362   -0.02896
 29 Pd    0.06649   -0.02340   -0.04463
 30 Pd   -0.02358   -0.01412    0.03703
 31 Pd   -0.03650   -0.00474    0.01388
 32 Pd   -0.01465    0.02500   -0.03790
 33 Pd   -0.05286    0.01470   -0.03384
 34 Au    0.00874    0.03521   -0.06119
 35 Pd    0.02466   -0.02131   -0.01949
 36 Pd   -0.02434   -0.05363    0.04424
 37 Pd    0.02767    0.00821    0.05129
 38 Pd    0.01649   -0.01910    0.00465
 39 Pd    0.04737   -0.03298   -0.02240
 40 Pd    0.02186    0.01515   -0.05368
 41 Au    0.00205   -0.02361   -0.07088
 42 Pd   -0.00486    0.02260    0.00481
 43 Pd   -0.03902    0.02217    0.00874
 44 Pd    0.00747   -0.01664    0.02677
 45 Pd    0.00742   -0.02038    0.00925
 46 Au   -0.00210    0.01970    0.04114
 47 Pd   -0.00727    0.03356   -0.00115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285824    0.008946   10.119232    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068715    2.155893   10.085429    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599767    4.016525   10.834361    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797760    1.852823   10.798897    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244609    3.660858   11.552292    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481232    1.502766   11.545646    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.933277    3.342768   12.475778    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129873    1.104983   12.499330    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723628    2.931045   13.269804    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893474    0.730533   13.276066    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396577    2.570029   14.066925    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611337    0.380542   14.051431    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045695    2.197015   14.956635    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296016   -0.007378   14.915376    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762000    1.841863   15.741887    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.579321    4.054055   15.739380    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.533238    1.443136   16.550894    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324598    3.657440   16.560016    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219356    1.082797   17.467504    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996246    3.277962   17.451690    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889766    0.737728   18.194701    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664106    2.934389   18.207765    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557790    0.381917   18.970132    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.365584    2.583024   19.063885    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.905445    4.397717    9.960032    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.728087    6.551976   10.063058    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.147367    8.445260   10.813855    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.416010    6.206565   10.710871    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.877577    8.080533   11.409158    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052693    5.882813   11.534774    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548988    7.707985   12.482188    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779726    5.509220   12.470766    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.253894    7.306957   13.271311    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504317    5.128635   13.263303    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.968674    6.926510   14.064657    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.139189    4.758572   14.104689    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.694588    6.608732   14.919923    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862497    4.382531   14.948250    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392259    6.249961   15.734536    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143110    8.433705   15.754950    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085909    5.829351   16.557254    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.887613    8.032281   16.548582    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777408    5.476403   17.494416    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.607144    7.661199   17.462448    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477151    5.150504   18.196007    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274203    7.337557   18.178898    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.171033    4.787045   19.036327    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928252    6.983417   18.950797    ( 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 03:39:05  -137.764867  -2.71
iter:   2 03:40:28  -137.704590  -3.09  -2.61
iter:   3 03:41:53  -137.652867c -3.76  -2.77
iter:   4 03:43:16  -137.605202c -4.18  -2.81
iter:   5 03:44:39  -137.585881c -4.78  -3.01
iter:   6 03:46:01  -137.584390c -4.85  -3.34
iter:   7 03:47:24  -137.583258c -5.08  -3.48
iter:   8 03:48:48  -137.582873c -5.40  -3.60
iter:   9 03:50:12  -137.583081c -5.70  -3.71
iter:  10 03:51:35  -137.584012c -5.67  -3.82
iter:  11 03:53:00  -137.582736c -5.89  -3.63
iter:  12 03:54:23  -137.582828c -6.24  -3.90
iter:  13 03:55:45  -137.582668c -6.66  -4.08c
iter:  14 03:57:08  -137.582705c -6.56  -4.17c
iter:  15 03:58:31  -137.582627c -6.52  -4.34c
iter:  16 03:59:53  -137.582586c -7.09  -4.53c
iter:  17 04:01:17  -137.582566c -7.31  -4.46c
iter:  18 04:02:40  -137.582576c -7.55c -4.52c

Converged after 18 iterations.

Dipole moment: (-153.256791, 0.738791, -0.020180) |e|*Ang

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

Kinetic:       -243.239219
Potential:      +42.154579
External:        +0.000000
XC:             +67.997420
Entropy (-ST):   -2.544009
Local:           -3.223351
--------------------------
Free energy:   -138.854580
Extrapolated:  -137.582576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44116    1.50546
  0   355     -0.42668    1.44959
  0   356     -0.39821    1.32913
  0   357     -0.36255    1.16214

  1   354     -0.37322    1.21356
  1   355     -0.36671    1.18232
  1   356     -0.34636    1.08241
  1   357     -0.34453    1.07335


Fermi level: -0.32984

No gap

Forces in eV/Ang:
  0 Pd    0.00690   -0.01496   -0.01601
  1 Pd   -0.00927    0.02166   -0.00476
  2 Pd    0.00960   -0.00216   -0.00733
  3 Pd   -0.02196   -0.00203    0.01307
  4 Pd    0.02240   -0.00830    0.02331
  5 Pd   -0.00855   -0.00549    0.03063
  6 Au    0.01014   -0.01494    0.03096
  7 Pd   -0.00170    0.01428    0.02486
  8 Pd   -0.03359    0.02623   -0.00410
  9 Au   -0.01359    0.03009   -0.00849
 10 Pd   -0.02538    0.01190   -0.00658
 11 Pd    0.00585    0.00093   -0.02514
 12 Pd    0.03494   -0.00245    0.05542
 13 Pd   -0.00550   -0.01643    0.05107
 14 Pd    0.01690   -0.01588    0.00331
 15 Au    0.01137    0.01041    0.00842
 16 Au   -0.02330   -0.00781   -0.02357
 17 Pd   -0.00866    0.01104    0.00905
 18 Pd   -0.01108   -0.00477    0.01480
 19 Pd    0.00141    0.00893    0.01680
 20 Pd    0.01348   -0.00703   -0.03375
 21 Pd    0.01079    0.00222   -0.01139
 22 Pd   -0.00642   -0.01834   -0.00878
 23 Au   -0.02032   -0.01367    0.01513
 24 Au   -0.02340    0.00994    0.00826
 25 Pd   -0.00031   -0.00524   -0.04170
 26 Pd    0.00424   -0.00288   -0.00556
 27 Au    0.02938   -0.00166    0.00676
 28 Au    0.01797   -0.01185   -0.01192
 29 Pd    0.04067   -0.01058   -0.02287
 30 Pd    0.00179   -0.01777    0.00053
 31 Pd    0.00007    0.00684   -0.01019
 32 Pd   -0.00198    0.00425   -0.01700
 33 Pd   -0.02612    0.01157   -0.02628
 34 Au   -0.01795    0.00163   -0.04413
 35 Pd    0.00811    0.01214   -0.01533
 36 Pd   -0.00506   -0.04358    0.01824
 37 Pd    0.00635    0.02648    0.03920
 38 Pd    0.00265   -0.02752   -0.00277
 39 Pd    0.01655   -0.00729   -0.01338
 40 Pd   -0.00168    0.00519   -0.01720
 41 Au    0.00023    0.00634   -0.01013
 42 Pd    0.00099    0.01050   -0.00217
 43 Pd   -0.02546    0.01294    0.00016
 44 Pd   -0.00527    0.00077    0.01035
 45 Pd   -0.00997   -0.00423   -0.00663
 46 Au    0.00704    0.00762    0.00815
 47 Pd    0.02103    0.02110   -0.00156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286424    0.006001   10.122332    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067544    2.158031   10.089313    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600982    4.016452   10.832560    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792429    1.855214   10.800543    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247662    3.660101   11.550407    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478164    1.502519   11.544617    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.934256    3.344154   12.482958    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128630    1.108590   12.509677    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717256    2.935630   13.269788    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892604    0.734457   13.273071    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391314    2.573572   14.064999    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610605    0.379891   14.042493    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051002    2.196977   14.968927    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295471   -0.010838   14.926577    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765889    1.838816   15.742431    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.581232    4.054694   15.741554    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.531623    1.442181   16.546117    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323904    3.657764   16.563243    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218049    1.082424   17.477229    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996607    3.278912   17.460352    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892811    0.736252   18.189652    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667106    2.934054   18.206033    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554612    0.380532   18.966277    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.359828    2.582559   19.068510    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.903583    4.398718    9.960702    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.733156    6.546982   10.058265    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.146828    8.445257   10.813732    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.423779    6.204954   10.705227    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.879514    8.079752   11.394983    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060218    5.881996   11.524269    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547329    7.704823   12.484407    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777950    5.510771   12.470366    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.252705    7.307072   13.265769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500185    5.131275   13.256684    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.966389    6.928206   14.052291    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.139261    4.759789   14.100946    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.693626    6.601862   14.925357    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863877    4.386104   14.957552    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393532    6.245317   15.734526    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147090    8.431491   15.752268    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087187    5.828731   16.552923    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.889300    8.031335   16.541585    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777797    5.477679   17.501242    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.603623    7.662736   17.467587    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477040    5.149800   18.198698    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272943    7.336211   18.178319    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.170843    4.789841   19.040100    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928059    6.988895   18.947891    ( 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 04:04:42  -137.692898  -2.95
iter:   2 04:06:06  -137.944450  -3.25  -2.74
iter:   3 04:07:28  -137.796815c -3.49  -2.50
iter:   4 04:08:51  -137.590227c -4.18  -2.59
iter:   5 04:10:14  -137.589551c -4.96  -3.42
iter:   6 04:11:36  -137.588623c -5.19  -3.46
iter:   7 04:12:59  -137.587824c -5.27  -3.60
iter:   8 04:14:22  -137.588054c -5.78  -3.77
iter:   9 04:15:44  -137.588394c -5.81  -3.85
iter:  10 04:17:06  -137.587951c -6.10  -3.76
iter:  11 04:18:29  -137.587893c -6.17  -3.88
iter:  12 04:19:51  -137.587869c -6.49  -4.18c
iter:  13 04:21:13  -137.587796c -6.83  -4.24c
iter:  14 04:22:35  -137.587826c -6.80  -4.37c
iter:  15 04:23:58  -137.587742c -7.15  -4.54c
iter:  16 04:25:21  -137.587728c -7.21  -4.50c
iter:  17 04:26:43  -137.587727c -7.47c -4.43c

Converged after 17 iterations.

Dipole moment: (-153.173717, 1.090369, -0.020273) |e|*Ang

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

Kinetic:       -244.082392
Potential:      +42.841020
External:        +0.000000
XC:             +68.152816
Entropy (-ST):   -2.542326
Local:           -3.228008
--------------------------
Free energy:   -138.858890
Extrapolated:  -137.587727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44341    1.50419
  0   355     -0.42931    1.44974
  0   356     -0.40017    1.32631
  0   357     -0.36572    1.16494

  1   354     -0.37572    1.21314
  1   355     -0.36941    1.18279
  1   356     -0.34837    1.07953
  1   357     -0.34707    1.07306


Fermi level: -0.33243

No gap

Forces in eV/Ang:
  0 Pd    0.00871   -0.00228    0.00481
  1 Pd   -0.01313    0.01001    0.00123
  2 Pd    0.00636   -0.00728   -0.00798
  3 Pd    0.00043   -0.00754    0.00076
  4 Pd    0.00658   -0.00339    0.03169
  5 Pd    0.00623   -0.00149    0.02842
  6 Au   -0.00598   -0.00669    0.01832
  7 Pd   -0.01455   -0.01080   -0.00245
  8 Pd   -0.00384    0.01920    0.00817
  9 Au   -0.01297    0.00290    0.00704
 10 Pd    0.00621    0.00386    0.00857
 11 Pd    0.01062   -0.00397   -0.00131
 12 Pd   -0.00701    0.00617    0.02751
 13 Pd    0.00134   -0.01130   -0.00099
 14 Pd    0.00618    0.01201   -0.01146
 15 Au    0.00713   -0.00167   -0.00598
 16 Au   -0.00507    0.00627    0.00275
 17 Pd    0.00087    0.00202    0.00657
 18 Pd   -0.00995   -0.00251   -0.00208
 19 Pd    0.00435    0.00604    0.00841
 20 Pd   -0.00651    0.00223   -0.02499
 21 Pd   -0.00490    0.00473   -0.00144
 22 Pd    0.00518   -0.01375   -0.00143
 23 Au   -0.00127   -0.01163   -0.00100
 24 Au   -0.01103    0.00015   -0.00167
 25 Pd    0.00320    0.00418   -0.02351
 26 Pd    0.00639    0.00785   -0.00753
 27 Au    0.00342   -0.00603    0.00900
 28 Au    0.01694    0.00114    0.00006
 29 Pd    0.00912   -0.00804   -0.00814
 30 Pd    0.01575    0.00019   -0.00918
 31 Pd    0.01171    0.00101   -0.01988
 32 Pd   -0.00636    0.00795    0.00514
 33 Pd   -0.00213   -0.00169    0.00056
 34 Au   -0.00413    0.00100   -0.00381
 35 Pd   -0.00434   -0.00229   -0.00024
 36 Pd   -0.00670   -0.00274   -0.01213
 37 Pd   -0.00131    0.01251    0.00962
 38 Pd   -0.00046   -0.00232   -0.01300
 39 Pd   -0.01144   -0.01048   -0.01001
 40 Pd   -0.01025    0.01175    0.00762
 41 Au   -0.00688   -0.01204   -0.01176
 42 Pd   -0.00061    0.00803   -0.00468
 43 Pd   -0.00516   -0.00582   -0.00398
 44 Pd   -0.00182    0.00953    0.01341
 45 Pd   -0.00585   -0.00229   -0.01565
 46 Au    0.00635    0.00199   -0.00693
 47 Pd    0.01649    0.00012   -0.00503

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.427    29.427   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    148.161   148.161   1.1% |
Hamiltonian:                                19.647     0.099   0.0% |
 Atomic:                                     2.590     1.146   0.0% |
  XC Correction:                             1.444     1.444   0.0% |
 Calculate atomic Hamiltonians:             11.341    11.341   0.1% |
 Communicate:                                0.095     0.095   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 5.456     5.456   0.0% |
LCAO initialization:                       133.759     0.412   0.0% |
 LCAO eigensolver:                           8.407     0.002   0.0% |
  Calculate projections:                     0.089     0.089   0.0% |
  DenseAtomicCorrection:                     0.074     0.074   0.0% |
  Distribute overlap matrix:                 0.115     0.115   0.0% |
  Orbital Layouts:                           0.805     0.805   0.0% |
  Potential matrix:                          7.262     7.262   0.1% |
  Sum over cells:                            0.060     0.060   0.0% |
 LCAO to grid:                             122.912   122.912   0.9% |
 Set positions (LCAO WFS):                   2.028     0.555   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.998     0.998   0.0% |
  ST tci:                                    0.377     0.377   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.642     0.642   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                               12715.949   445.643   3.4% ||
 Davidson:                               10921.239  2280.963  17.4% |------|
  Apply H:                                 913.824   898.787   6.9% |--|
   HMM T:                                   15.038    15.038   0.1% |
  Subspace diag:                          1798.042     0.038   0.0% |
   calc_h_matrix:                         1243.539   325.448   2.5% ||
    Apply H:                               918.091   902.655   6.9% |--|
     HMM T:                                 15.435    15.435   0.1% |
   diagonalize:                             30.810    30.810   0.2% |
   rotate_psi:                             523.655   523.655   4.0% |-|
  calc. matrices:                         3933.762  2106.528  16.1% |-----|
   Apply H:                               1827.233  1797.257  13.7% |----|
    HMM T:                                  29.976    29.976   0.2% |
  diagonalize:                             920.688   920.688   7.0% |--|
  rotate_psi:                             1073.960  1073.960   8.2% |--|
 Density:                                  827.103     0.008   0.0% |
  Atomic density matrices:                   2.116     2.116   0.0% |
  Mix:                                     311.709   311.709   2.4% ||
  Multipole moments:                         0.172     0.172   0.0% |
  Pseudo density:                          513.099   513.093   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              480.350     2.460   0.0% |
  Atomic:                                   69.223    36.013   0.3% |
   XC Correction:                           33.210    33.210   0.3% |
  Calculate atomic Hamiltonians:           279.594   279.594   2.1% ||
  Communicate:                               1.618     1.618   0.0% |
  Poisson:                                   1.478     1.478   0.0% |
  XC 3D grid:                              125.977   125.977   1.0% |
 Orthonormalize:                            41.613     0.003   0.0% |
  calc_s_matrix:                             6.951     6.951   0.1% |
  inverse-cholesky:                          0.592     0.592   0.0% |
  projections:                              22.878    22.878   0.2% |
  rotate_psi_s:                             11.190    11.190   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      57.352    57.352   0.4% |
-------------------------------------------------------------------
Total:                                             13104.976 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 04:27:06 2023
