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

User:   lacmarco@node028.cluster
Date:   Thu Mar 23 15:01:01 2023
Arch:   x86_64
Pid:    60747
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: -10381091.531122

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: 222.73 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     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 Pd     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 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 Pd     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 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 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    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 Pd     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 15:04:24  -179.109971
iter:   2 15:05:36  -176.789210  -1.24  -1.20
iter:   3 15:06:38  -169.581011  -1.66  -1.23
iter:   4 15:07:36  -167.584585  -1.39  -1.26
iter:   5 15:08:36  -152.922015  -0.89  -1.29
iter:   6 15:09:36  -148.880018  -1.04  -1.51
iter:   7 15:10:35  -143.216334  -1.92  -1.76
iter:   8 15:11:31  -140.203672  -2.16  -1.82
iter:   9 15:12:31  -138.593153  -2.00  -1.91
iter:  10 15:13:32  -141.025573  -2.49  -2.03
iter:  11 15:14:33  -138.301910  -2.54  -1.94
iter:  12 15:15:28  -138.179710  -2.91  -2.12
iter:  13 15:16:26  -138.048526c -3.13  -2.18
iter:  14 15:17:26  -137.971631c -3.15  -2.26
iter:  15 15:18:21  -137.943619c -3.39  -2.42
iter:  16 15:19:07  -138.632371  -3.13  -2.55
iter:  17 15:20:23  -137.896488  -3.32  -2.33
iter:  18 15:21:44  -137.840234  -3.59  -2.65
iter:  19 15:23:25  -137.829724c -4.15  -2.93
iter:  20 15:24:50  -137.833109c -4.54  -3.06
iter:  21 15:26:12  -137.825862c -4.60  -3.07
iter:  22 15:27:33  -137.822842c -4.92  -3.20
iter:  23 15:28:57  -137.827040c -5.34  -3.26
iter:  24 15:30:20  -137.821819c -5.04  -3.23
iter:  25 15:31:43  -137.820769c -5.41  -3.40
iter:  26 15:33:05  -137.822553c -5.70  -3.58
iter:  27 15:34:37  -137.821165c -5.67  -3.63
iter:  28 15:39:47  -137.821798c -6.34  -3.89
iter:  29 15:42:32  -137.821553c -6.13  -3.92
iter:  30 15:45:06  -137.820415c -6.41  -4.04c
iter:  31 15:46:31  -137.821057c -6.50  -3.96
iter:  32 15:47:36  -137.821249c -6.86  -4.21c
iter:  33 15:48:41  -137.820800c -7.07  -4.26c
iter:  34 15:49:45  -137.820965c -7.14  -4.39c
iter:  35 15:50:45  -137.820938c -7.87c -4.47c

Converged after 35 iterations.

Dipole moment: (-157.648689, -0.634252, 0.091708) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -232.785399
Potential:      +29.218570
External:        +0.000000
XC:             +70.493474
Entropy (-ST):   -2.640719
Local:           -3.427223
--------------------------
Free energy:   -139.141297
Extrapolated:  -137.820938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37927    1.49174
  0   358     -0.36632    1.44110
  0   359     -0.35238    1.38325
  0   360     -0.29805    1.13145

  1   357     -0.30358    1.15854
  1   358     -0.28941    1.08881
  1   359     -0.27274    1.00569
  1   360     -0.25363    0.91036


Fermi level: -0.27160

No gap

Forces in eV/Ang:
  0 Pd    0.15228   -0.02174    0.12326
  1 Au   -0.11385   -0.19130   -0.27136
  2 Pd    0.05933    0.02218   -0.12228
  3 Au    0.28224   -0.23839   -0.54394
  4 Au   -0.02571    0.13331   -0.43810
  5 Au   -0.08520    0.04930   -0.62557
  6 Pd   -0.20504    0.17725    0.32582
  7 Pd   -0.04693   -0.03668    0.13561
  8 Pd    0.15924    0.11687    0.42467
  9 Au   -0.07628   -0.17000    0.29235
 10 Pd    0.03392   -0.00503    0.47067
 11 Pd    0.00545   -0.01313    0.44374
 12 Pd   -0.10346    0.08055    0.08082
 13 Pd    0.04333    0.05789    0.13938
 14 Pd   -0.01177    0.08186    0.12742
 15 Pd    0.08019   -0.06178   -0.09337
 16 Pd    0.05780   -0.04246    0.07446
 17 Pd    0.04415   -0.03525    0.07118
 18 Pd    0.04711   -0.02719    0.22575
 19 Pd   -0.07881   -0.16468    0.23914
 20 Pd    0.01679   -0.02805   -0.16539
 21 Pd    0.10057   -0.15076   -0.09017
 22 Pd   -0.06064    0.09351   -0.50404
 23 Pd   -0.06283    0.06384   -0.51439
 24 Au   -0.00006    0.19215   -0.32199
 25 Pd   -0.01957   -0.04603    0.08736
 26 Pd   -0.00746   -0.18309   -0.02852
 27 Au    0.20353    0.00870   -0.55008
 28 Pd   -0.20822   -0.07097   -0.35919
 29 Pd   -0.08433    0.23879   -0.17632
 30 Au   -0.01873    0.17384    0.10159
 31 Au   -0.15248    0.03598    0.14480
 32 Pd    0.16688   -0.09730    0.30833
 33 Pd    0.08533   -0.17360    0.44724
 34 Pd   -0.08665   -0.07474    0.25375
 35 Pd    0.06368    0.06242    0.32954
 36 Pd    0.05881    0.07543    0.08009
 37 Pd   -0.10942   -0.12364   -0.06204
 38 Pd    0.00315    0.03884   -0.01557
 39 Pd   -0.11444   -0.00648    0.15238
 40 Pd   -0.11479   -0.01961    0.02004
 41 Pd    0.01627    0.10352    0.05446
 42 Au    0.02898   -0.02477    0.61344
 43 Pd    0.14452    0.11707    0.22107
 44 Pd    0.18072   -0.05656   -0.09917
 45 Pd    0.02751   -0.03271   -0.15214
 46 Pd   -0.11279    0.04445   -0.49897
 47 Pd   -0.16464    0.13028   -0.40187

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296114   -0.002174   10.012326    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.064687    2.179515    9.972864    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594039    4.033067   10.807159    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821145    1.808365   10.764992    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278315    3.677739   11.594963    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.477180    1.470694   11.576217    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953161    3.315693   12.490742    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173786    1.095654   12.471721    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706438    2.943214   13.320013    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887700    0.715882   13.306782    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386685    2.564583   14.144001    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588652    0.365127   14.141307    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065727    2.206700   14.924402    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285219    0.005789   14.930258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791743    1.840390   15.748448    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596125    4.024671   15.726369    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491480    1.461517   16.562539    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285301    3.660883   16.562211    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183190    1.096603   17.397055    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965784    3.281499   17.398393    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897006    0.730077   18.177327    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700571    2.916451   18.184849    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582042    0.375792   18.962849    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377010    2.571470   18.961814    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871253    4.416505    9.967801    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664487    6.591332   10.008736    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177733    8.409830   10.816535    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.403645    6.230364   10.764378    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850436    8.054601   11.602854    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067639    5.886932   11.621142    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562164    7.712641   12.468319    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.753604    5.500210   12.472640    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297573    7.319087   13.308379    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494233    5.112812   13.322270    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965000    6.954902   14.122308    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184847    4.769972   14.129887    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672325    6.603478   14.924328    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860316    4.384926   14.910116    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383608    6.233378   15.734150    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167035    8.427491   15.750944    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064593    5.861092   16.557097    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872885    8.072050   16.560539    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.771749    5.494136   17.435824    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578490    7.706965   17.396587    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503771    5.124516   18.183950    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283637    7.325546   18.178652    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167200    4.768175   18.963356    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957201    6.975404   18.973066    ( 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 15:52:30  -170.158212  -1.25
iter:   2 15:53:43  -272.356487  -0.49  -1.49
iter:   3 15:54:53  -153.293936  -1.29  -1.20
iter:   4 15:56:04  -140.166662  -1.84  -1.78
iter:   5 15:57:44  -138.553769  -2.38  -2.17
iter:   6 15:59:00  -138.390984  -3.13  -2.37
iter:   7 16:00:15  -138.388465c -3.17  -2.47
iter:   8 16:01:23  -138.245378c -3.67  -2.50
iter:   9 16:02:29  -138.222264c -3.86  -2.64
iter:  10 16:03:49  -138.181264c -3.72  -2.73
iter:  11 16:05:12  -138.174213c -4.21  -2.94
iter:  12 16:06:34  -138.171428c -4.66  -3.06
iter:  13 16:07:50  -138.183724c -4.79  -3.11
iter:  14 16:09:03  -138.173616c -4.60  -3.12
iter:  15 16:10:26  -138.169524c -4.91  -3.07
iter:  16 16:11:51  -138.166800c -5.37  -3.39
iter:  17 16:13:05  -138.166097c -5.54  -3.43
iter:  18 16:14:19  -138.165773c -5.56  -3.51
iter:  19 16:15:42  -138.166849c -5.52  -3.60
iter:  20 16:16:57  -138.165001c -5.83  -3.69
iter:  21 16:18:07  -138.166905c -5.96  -3.72
iter:  22 16:19:30  -138.165569c -6.25  -3.91
iter:  23 16:20:39  -138.165597c -6.41  -4.00
iter:  24 16:21:42  -138.165964c -6.39  -4.13c
iter:  25 16:22:41  -138.166048c -6.98  -4.24c
iter:  26 16:23:41  -138.165696c -7.06  -4.24c
iter:  27 16:24:40  -138.166277c -7.06  -4.27c
iter:  28 16:25:37  -138.165884c -7.25  -4.30c
iter:  29 16:26:39  -138.166039c -7.30  -4.50c
iter:  30 16:27:39  -138.166072c -7.60c -4.60c

Converged after 30 iterations.

Dipole moment: (-161.816510, -0.935637, 0.102472) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.130965
Potential:      +36.304677
External:        +0.000000
XC:             +71.423148
Entropy (-ST):   -2.634365
Local:           -3.445750
--------------------------
Free energy:   -139.483255
Extrapolated:  -138.166072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37973    1.47020
  0   358     -0.37145    1.43732
  0   359     -0.35225    1.35655
  0   360     -0.30379    1.12989

  1   357     -0.30744    1.14782
  1   358     -0.29296    1.07632
  1   359     -0.28080    1.01568
  1   360     -0.26028    0.91332


Fermi level: -0.27766

No gap

Forces in eV/Ang:
  0 Pd    0.10540   -0.06281    0.07046
  1 Au    0.10648   -0.07391   -0.02892
  2 Pd   -0.06008    0.09011    0.02972
  3 Au   -0.09421    0.02343   -0.18002
  4 Au   -0.00320    0.03993   -0.13158
  5 Au   -0.01883    0.04285   -0.18003
  6 Pd   -0.03040   -0.03905   -0.11180
  7 Pd   -0.05396    0.09727    0.05282
  8 Pd    0.03171   -0.11223   -0.02534
  9 Au    0.08805    0.08093   -0.04156
 10 Pd    0.06841   -0.06841   -0.00880
 11 Pd    0.00486    0.02455    0.02844
 12 Pd   -0.03297   -0.00512    0.12846
 13 Pd    0.04199    0.01670    0.12266
 14 Pd   -0.06192    0.05739    0.08611
 15 Pd   -0.06249    0.06493    0.16716
 16 Pd    0.07150   -0.03215   -0.01936
 17 Pd    0.04620   -0.03254   -0.03031
 18 Pd    0.04616   -0.02079    0.17209
 19 Pd    0.01343   -0.06164    0.15375
 20 Pd   -0.03931    0.01383   -0.06211
 21 Pd    0.01366   -0.00835   -0.06584
 22 Pd   -0.03259    0.03983   -0.25052
 23 Pd   -0.02030    0.02309   -0.26125
 24 Au   -0.04717   -0.02463   -0.04441
 25 Pd    0.03112   -0.01874    0.12810
 26 Pd   -0.00122    0.01658    0.04248
 27 Au   -0.00875    0.00037   -0.17988
 28 Pd   -0.07284   -0.00665   -0.10442
 29 Pd   -0.02615    0.05281   -0.07768
 30 Au    0.00666   -0.02588    0.04248
 31 Au   -0.00974    0.02105    0.00974
 32 Pd   -0.05533   -0.12250    0.04013
 33 Pd    0.10205    0.02082   -0.02035
 34 Pd    0.04227   -0.03122    0.14450
 35 Pd   -0.03112   -0.01651    0.05669
 36 Pd   -0.01818   -0.03031    0.19834
 37 Pd    0.01510    0.01520    0.24010
 38 Pd   -0.04746    0.02670    0.06347
 39 Pd   -0.05881    0.04386    0.13119
 40 Pd    0.08190   -0.04515   -0.02707
 41 Pd    0.03174   -0.07056   -0.03033
 42 Au    0.05029   -0.06372    0.26040
 43 Pd    0.08381   -0.00172    0.14017
 44 Pd    0.02535    0.00921   -0.10029
 45 Pd   -0.03570    0.01615   -0.05594
 46 Pd   -0.04377    0.02712   -0.25462
 47 Pd   -0.13818    0.10746   -0.21340

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313496   -0.010952   10.024437    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076115    2.165390    9.962834    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587479    4.045454   10.808275    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815193    1.805993   10.728801    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277304    3.686056   11.567581    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472746    1.477472   11.538154    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944457    3.314606   12.483470    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165597    1.107635   12.481791    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714266    2.931097   13.326402    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897559    0.722655   13.308001    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396480    2.555449   14.153623    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589417    0.368063   14.155221    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059011    2.207870   14.943187    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291747    0.009316   14.949619    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783311    1.849830   15.762718    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589725    4.031815   15.746266    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502230    1.456307   16.561693    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292403    3.655786   16.559847    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190355    1.093239   17.424911    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965748    3.269601   17.424138    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892209    0.731256   18.165350    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704675    2.911897   18.174105    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576357    0.383185   18.918279    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372895    2.575976   18.915591    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865033    4.417660    9.954570    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668140    6.587807   10.027623    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177401    8.407821   10.821481    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.407154    6.230612   10.728065    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836064    8.052099   11.580862    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062260    5.899364   11.606863    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562613    7.713212   12.476245    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.748826    5.503809   12.477241    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294103    7.300710   13.320733    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509639    5.111579   13.329834    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968587    6.949075   14.147168    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182205    4.769226   14.144908    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671276    6.601210   14.952308    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859801    4.384097   14.940344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377424    6.237788   15.742159    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156661    8.433124   15.771728    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072759    5.854692   16.553988    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877442    8.065120   16.557788    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.779043    5.485169   17.484202    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592849    7.709421   17.420128    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511253    5.124435   18.168458    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279562    7.326925   18.167792    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.158846    4.772769   18.918361    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.935215    6.992554   18.935730    ( 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 16:29:15  -151.762644  -1.63
iter:   2 16:30:35  -202.805977  -0.96  -1.69
iter:   3 16:31:53  -145.991987  -1.67  -1.38
iter:   4 16:33:12  -139.158062  -2.17  -1.93
iter:   5 16:34:30  -138.462641  -2.77  -2.35
iter:   6 16:35:48  -138.363574  -3.34  -2.56
iter:   7 16:37:05  -138.346933c -3.67  -2.71
iter:   8 16:38:23  -138.306043c -3.98  -2.75
iter:   9 16:39:39  -138.298838c -4.19  -2.86
iter:  10 16:40:56  -138.284429c -4.35  -2.96
iter:  11 16:42:12  -138.283239c -4.74  -3.12
iter:  12 16:43:29  -138.279295c -4.86  -3.19
iter:  13 16:44:46  -138.283110c -5.21  -3.22
iter:  14 16:46:02  -138.278530c -4.92  -3.30
iter:  15 16:47:18  -138.278325c -5.37  -3.25
iter:  16 16:48:35  -138.277267c -5.59  -3.46
iter:  17 16:49:53  -138.276792c -5.69  -3.43
iter:  18 16:51:51  -138.276709c -5.60  -3.52
iter:  19 16:53:37  -138.279388c -5.32  -3.61
iter:  20 16:55:01  -138.276696c -6.12  -3.78
iter:  21 16:56:15  -138.277719c -6.26  -3.94
iter:  22 16:58:02  -138.276947c -6.83  -4.13c
iter:  23 16:59:20  -138.277257c -6.71  -4.15c
iter:  24 17:00:33  -138.277340c -7.08  -4.28c
iter:  25 17:01:43  -138.277554c -7.09  -4.32c
iter:  26 17:02:56  -138.277122c -7.13  -4.34c
iter:  27 17:03:58  -138.277441c -7.27  -4.40c
iter:  28 17:04:56  -138.277103c -7.27  -4.58c
iter:  29 17:06:00  -138.277308c -7.79c -4.53c

Converged after 29 iterations.

Dipole moment: (-161.107052, -0.679981, 0.106517) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.919525
Potential:      +36.007359
External:        +0.000000
XC:             +71.369975
Entropy (-ST):   -2.624384
Local:           -3.422925
--------------------------
Free energy:   -139.589500
Extrapolated:  -138.277308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38247    1.45762
  0   358     -0.37483    1.42691
  0   359     -0.35408    1.33847
  0   360     -0.30914    1.12694

  1   357     -0.31263    1.14408
  1   358     -0.29912    1.07742
  1   359     -0.28917    1.02780
  1   360     -0.26531    0.90877


Fermi level: -0.28361

No gap

Forces in eV/Ang:
  0 Pd    0.04597   -0.02450    0.03984
  1 Au    0.03990   -0.03220   -0.00336
  2 Pd   -0.06748    0.03191    0.05633
  3 Au   -0.02474    0.04749   -0.05820
  4 Au    0.01122    0.00497   -0.04720
  5 Au   -0.02376   -0.01565   -0.04674
  6 Pd    0.02515    0.01449   -0.02902
  7 Pd   -0.01354    0.03295    0.03408
  8 Pd    0.00331   -0.00232   -0.05501
  9 Au   -0.00961    0.00205   -0.01458
 10 Pd   -0.02072    0.00087   -0.11052
 11 Pd    0.02931   -0.01463   -0.08653
 12 Pd    0.06748   -0.02140    0.02964
 13 Pd    0.01110   -0.03843    0.02736
 14 Pd   -0.00788   -0.01885   -0.02818
 15 Pd   -0.01245    0.00444   -0.00296
 16 Pd    0.02358   -0.01719   -0.14907
 17 Pd    0.01707   -0.01790   -0.14376
 18 Pd    0.01193   -0.00012    0.12661
 19 Pd    0.02619   -0.00115    0.11545
 20 Pd   -0.02307    0.03403    0.04269
 21 Pd   -0.02422    0.01644    0.02429
 22 Pd   -0.03218    0.00551   -0.05039
 23 Pd   -0.00710    0.01383   -0.03499
 24 Au   -0.03615   -0.00586    0.02234
 25 Pd    0.00000    0.01249    0.05792
 26 Pd   -0.01775    0.03287    0.07754
 27 Au   -0.00511   -0.02136   -0.04819
 28 Pd    0.01617    0.04085    0.00778
 29 Pd    0.00287   -0.02729    0.01167
 30 Au   -0.02073    0.00757    0.08930
 31 Au   -0.02329   -0.04251    0.11442
 32 Pd   -0.00012    0.03514   -0.02400
 33 Pd   -0.02081   -0.01322   -0.05573
 34 Pd    0.01153    0.02786   -0.02301
 35 Pd    0.02737   -0.05586   -0.07270
 36 Pd    0.00609   -0.03784    0.07861
 37 Pd    0.04688   -0.00847    0.06750
 38 Pd   -0.00249   -0.01094    0.01350
 39 Pd    0.02936    0.02095   -0.06298
 40 Pd    0.06606   -0.02452   -0.06891
 41 Pd    0.03199   -0.05274   -0.08598
 42 Au    0.00054    0.00492    0.16543
 43 Pd    0.00449   -0.03134    0.09023
 44 Pd   -0.02256    0.03676    0.00153
 45 Pd   -0.04418    0.01225    0.04095
 46 Pd   -0.00834    0.03042   -0.04436
 47 Pd   -0.09013    0.06973   -0.04903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324941   -0.016472   10.033551    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.083236    2.156232    9.957804    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577591    4.052833   10.814881    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.812694    1.809690   10.708061    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278301    3.689802   11.551276    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467916    1.477523   11.517796    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943949    3.317574   12.480426    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161445    1.114594   12.489749    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717875    2.928678   13.324173    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898188    0.723296   13.308680    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396510    2.553245   14.145391    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593433    0.366805   14.150948    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065248    2.206022   14.952322    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295144    0.005682   14.959056    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780099    1.850384   15.763623    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587141    4.033693   15.750125    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508400    1.452460   16.542815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296718    3.651931   16.541251    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194046    1.092175   17.449945    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968511    3.265213   17.447308    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888165    0.735726   18.166597    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703349    2.911718   18.173864    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570317    0.386463   18.896765    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370466    2.579378   18.895574    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.858815    4.418676    9.951667    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668900    6.588185   10.040485    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174969    8.410149   10.832503    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408941    6.227983   10.708540    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832958    8.056199   11.573607    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060638    5.900786   11.603446    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.559905    7.715674   12.490533    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.743452    5.499497   12.494276    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294510    7.299910   13.323097    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511454    5.108224   13.327980    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970301    6.950640   14.152358    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185571    4.762311   14.141816    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672254    6.596343   14.970051    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864878    4.381842   14.956118    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375583    6.237776   15.745780    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156980    8.437182   15.769960    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082435    5.849780   16.544473    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882834    8.057383   16.546425    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.781156    5.483377   17.522359    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.598126    7.706892   17.439353    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511602    5.128724   18.164025    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273055    7.328598   18.169194    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.154815    4.778184   18.897560    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.916826    7.006838   18.916985    ( 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 17:07:46  -139.051925  -2.36
iter:   2 17:08:53  -146.294301  -2.17  -2.33
iter:   3 17:10:04  -138.669284  -2.65  -1.85
iter:   4 17:11:14  -138.341910  -3.36  -2.52
iter:   5 17:12:25  -138.327482c -3.96  -3.01
iter:   6 17:13:39  -138.323730c -4.55  -3.15
iter:   7 17:14:51  -138.318696c -4.66  -3.24
iter:   8 17:16:03  -138.318494c -5.00  -3.42
iter:   9 17:17:16  -138.316435c -5.19  -3.52
iter:  10 17:18:29  -138.320800c -5.45  -3.61
iter:  11 17:19:40  -138.316984c -5.60  -3.61
iter:  12 17:20:52  -138.317109c -5.87  -3.82
iter:  13 17:22:04  -138.317208c -6.14  -3.93
iter:  14 17:23:16  -138.317051c -6.36  -4.06c
iter:  15 17:24:27  -138.317376c -6.37  -4.13c
iter:  16 17:25:39  -138.316816c -6.85  -4.26c
iter:  17 17:26:51  -138.317263c -7.05  -4.24c
iter:  18 17:28:04  -138.317124c -7.23  -4.32c
iter:  19 17:29:10  -138.317204c -7.13  -4.40c
iter:  20 17:30:08  -138.317182c -7.40c -4.49c

Converged after 20 iterations.

Dipole moment: (-159.707967, -0.162153, 0.103237) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.813873
Potential:      +36.734870
External:        +0.000000
XC:             +71.482536
Entropy (-ST):   -2.616062
Local:           -3.412683
--------------------------
Free energy:   -139.625213
Extrapolated:  -138.317182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38708    1.45248
  0   358     -0.37835    1.41710
  0   359     -0.35790    1.32923
  0   360     -0.31462    1.12486

  1   357     -0.31761    1.13957
  1   358     -0.30484    1.07646
  1   359     -0.29530    1.02894
  1   360     -0.26911    0.89832


Fermi level: -0.28951

No gap

Forces in eV/Ang:
  0 Pd   -0.00792   -0.00847    0.03928
  1 Au   -0.00718   -0.00306    0.00987
  2 Pd   -0.02975    0.00339    0.04011
  3 Au    0.00616    0.02054    0.00633
  4 Au   -0.00339   -0.03173   -0.02832
  5 Au    0.00587   -0.01255   -0.01389
  6 Pd    0.02783   -0.01930   -0.00554
  7 Pd   -0.00839    0.01612    0.00540
  8 Pd   -0.02375   -0.01717   -0.04230
  9 Au    0.00476    0.02745   -0.03752
 10 Pd   -0.01051    0.00635   -0.11817
 11 Pd   -0.00249   -0.01030   -0.09667
 12 Pd    0.04148   -0.02077    0.00992
 13 Pd    0.02038   -0.02051    0.02581
 14 Pd    0.03868   -0.04021   -0.02015
 15 Pd    0.00450   -0.02138   -0.01427
 16 Pd   -0.00643    0.00137   -0.06686
 17 Pd    0.00031   -0.00628   -0.06818
 18 Pd   -0.00890    0.00449    0.03739
 19 Pd    0.00561    0.01951    0.05067
 20 Pd   -0.00581    0.01811    0.02772
 21 Pd    0.00233    0.00165    0.01804
 22 Pd   -0.01711    0.00773   -0.00005
 23 Pd   -0.01565    0.01898    0.00248
 24 Au   -0.02175    0.02832    0.04475
 25 Pd   -0.02043    0.02131    0.06528
 26 Pd    0.00122    0.00828    0.05948
 27 Au   -0.00752   -0.01669    0.02724
 28 Pd    0.03352    0.01472    0.03851
 29 Pd    0.01472   -0.01693    0.02948
 30 Au   -0.00010   -0.02697    0.02476
 31 Au   -0.00995    0.01576    0.05575
 32 Pd   -0.01619    0.01526   -0.03599
 33 Pd   -0.01227    0.02001   -0.04638
 34 Pd   -0.00198    0.01557   -0.08161
 35 Pd    0.02318   -0.01457   -0.09286
 36 Pd    0.01998   -0.03047    0.03355
 37 Pd    0.02936   -0.01670    0.03506
 38 Pd    0.04704   -0.02212   -0.01861
 39 Pd    0.02684   -0.01647   -0.01042
 40 Pd    0.00355   -0.00494   -0.04664
 41 Pd    0.00851    0.00416   -0.04016
 42 Au   -0.02252    0.02113    0.08680
 43 Pd   -0.02631    0.00022    0.03842
 44 Pd   -0.00658   -0.00458    0.02387
 45 Pd   -0.01615    0.01607    0.01829
 46 Pd   -0.01259    0.01550    0.01028
 47 Pd   -0.05258    0.04317    0.02379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329309   -0.020305   10.043795    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084974    2.151062    9.955958    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569668    4.056793   10.822674    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.813265    1.812925   10.697615    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277914    3.687326   11.538075    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466650    1.476413   11.503958    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946546    3.316041   12.479081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158010    1.120124   12.494356    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716612    2.924626   13.319068    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899742    0.727703   13.304279    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395926    2.552692   14.127394    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594367    0.365081   14.137718    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072488    2.202683   14.958581    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300005    0.001975   14.968064    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784184    1.845581   15.762559    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586722    4.031464   15.750629    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510472    1.450882   16.527091    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298871    3.649225   16.525263    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194627    1.092136   17.466520    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969940    3.265209   17.465182    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885672    0.739849   18.169548    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704004    2.911002   18.175254    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565164    0.389614   18.884488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366771    2.583915   18.883953    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.853057    4.424024    9.955302    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666300    6.591060   10.056309    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174358    8.411325   10.845237    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.409340    6.224702   10.701603    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.835102    8.059219   11.574051    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061608    5.900570   11.604997    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.559042    7.712962   12.499699    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.739365    5.501019   12.508822    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292419    7.299994   13.320501    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511826    5.109548   13.322551    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970560    6.952704   14.144655    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190084    4.758133   14.129244    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675683    6.590283   14.983348    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870469    4.378136   14.968776    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381608    6.234946   15.744734    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159829    8.436410   15.770230    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086282    5.846888   16.534283    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886234    8.055372   16.536801    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.779141    5.485140   17.553575    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597524    7.706766   17.453908    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511988    5.129141   18.164563    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268345    7.331563   18.170907    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.150546    4.782750   18.887045    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.900707    7.019726   18.910163    ( 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 17:31:33  -138.571718  -2.55
iter:   2 17:32:34  -141.429644  -2.57  -2.52
iter:   3 17:33:35  -138.467592  -3.02  -2.04
iter:   4 17:34:35  -138.350734  -3.74  -2.78
iter:   5 17:35:35  -138.340379c -4.32  -3.20
iter:   6 17:36:31  -138.340422c -4.86  -3.27
iter:   7 17:37:32  -138.337633c -4.80  -3.41
iter:   8 17:38:27  -138.337765c -5.23  -3.56
iter:   9 17:39:15  -138.338458c -5.57  -3.74
iter:  10 17:40:17  -138.337596c -5.82  -3.83
iter:  11 17:41:18  -138.338842c -5.89  -3.86
iter:  12 17:42:19  -138.338549c -6.04  -3.93
iter:  13 17:43:19  -138.337747c -6.32  -4.09c
iter:  14 17:44:43  -138.338469c -6.63  -4.16c
iter:  15 17:45:39  -138.338065c -6.70  -4.23c
iter:  16 17:46:39  -138.337787c -6.90  -4.39c
iter:  17 17:47:40  -138.338014c -7.18  -4.41c
iter:  18 17:48:42  -138.337871c -7.43c -4.50c

Converged after 18 iterations.

Dipole moment: (-159.113214, 0.419749, 0.098630) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.786302
Potential:      +36.654332
External:        +0.000000
XC:             +71.493295
Entropy (-ST):   -2.611139
Local:           -3.393627
--------------------------
Free energy:   -139.643441
Extrapolated:  -138.337871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39132    1.45048
  0   358     -0.38283    1.41599
  0   359     -0.36122    1.32281
  0   360     -0.31915    1.12383

  1   357     -0.32154    1.13554
  1   358     -0.30927    1.07488
  1   359     -0.29941    1.02575
  1   360     -0.27254    0.89184


Fermi level: -0.29426

No gap

Forces in eV/Ang:
  0 Pd   -0.01066   -0.00578    0.01145
  1 Au   -0.00768    0.00537    0.00738
  2 Pd   -0.01469   -0.00177    0.01301
  3 Au   -0.00060    0.00398    0.01518
  4 Au    0.00163   -0.01606   -0.02398
  5 Au    0.00610   -0.01080   -0.00388
  6 Pd    0.01603   -0.01352   -0.00435
  7 Pd    0.00950   -0.01339   -0.00143
  8 Pd   -0.01394    0.01006   -0.01664
  9 Au   -0.01207    0.00845   -0.00973
 10 Pd   -0.00231    0.00472   -0.05072
 11 Pd    0.00983   -0.01382   -0.04601
 12 Pd    0.01315   -0.00915    0.00371
 13 Pd    0.00702   -0.00355    0.00707
 14 Pd    0.02864   -0.02610   -0.00413
 15 Pd    0.01073   -0.01210   -0.01370
 16 Pd   -0.00028    0.00792   -0.02935
 17 Pd   -0.00173   -0.00680   -0.02848
 18 Pd   -0.01499    0.01390   -0.00876
 19 Pd    0.00114    0.01982    0.00660
 20 Pd   -0.00444    0.02162    0.00429
 21 Pd   -0.00334    0.01219   -0.00216
 22 Pd   -0.00663    0.00513    0.01620
 23 Pd   -0.00925    0.00954    0.00481
 24 Au   -0.01418    0.02577    0.04553
 25 Pd   -0.02153    0.01353    0.02690
 26 Pd    0.00903   -0.00297    0.01729
 27 Au    0.00409   -0.01196    0.04250
 28 Pd    0.00768    0.01208    0.01987
 29 Pd   -0.00048   -0.01065    0.01056
 30 Au    0.02529   -0.00544    0.01557
 31 Au    0.00072   -0.00704    0.02138
 32 Pd   -0.00184    0.01742   -0.01276
 33 Pd   -0.00334   -0.00145   -0.01147
 34 Pd   -0.01215    0.01172   -0.03564
 35 Pd    0.01895   -0.00883   -0.06066
 36 Pd    0.01511   -0.01218    0.02922
 37 Pd    0.01206   -0.01229    0.01916
 38 Pd    0.02908   -0.02475   -0.01500
 39 Pd    0.02451   -0.01425   -0.00484
 40 Pd    0.00161    0.00531   -0.01434
 41 Pd   -0.00536   -0.00227   -0.01384
 42 Au   -0.02577    0.02318    0.02834
 43 Pd   -0.02336   -0.00299    0.00366
 44 Pd   -0.01300   -0.00162    0.00055
 45 Pd   -0.01771    0.00696   -0.00267
 46 Pd   -0.00715    0.00988    0.01302
 47 Pd   -0.01597    0.01204    0.02557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330438   -0.022976   10.049432    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085223    2.149229    9.955786    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564180    4.058602   10.827353    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.812982    1.814634   10.694116    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278159    3.684857   11.528498    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466623    1.474619   11.496623    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949378    3.313918   12.477665    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157994    1.120419   12.496427    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714752    2.924709   13.315233    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898494    0.730272   13.301875    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395650    2.552843   14.114474    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596613    0.362412   14.127237    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076845    2.200274   14.962169    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302835    0.000197   14.972916    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789115    1.840616   15.762110    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587890    4.029376   15.749454    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511892    1.451173   16.516507    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299787    3.646936   16.514751    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193012    1.094102   17.472726    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970757    3.267501   17.473857    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883807    0.744771   18.170767    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703610    2.912571   18.174961    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562035    0.391753   18.880444    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364033    2.587024   18.878412    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.848584    4.429569    9.962604    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662452    6.593833   10.066294    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175338    8.411310   10.852409    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.410423    6.221736   10.703378    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836093    8.062241   11.575850    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061440    5.899358   11.606271    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562493    7.711795   12.506210    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.737716    5.499885   12.517809    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291643    7.302220   13.318505    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511965    5.109179   13.319523    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968966    6.955072   14.138409    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194501    4.754944   14.116749    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678995    6.586314   14.993836    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874256    4.374991   14.977312    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387291    6.230483   15.742713    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164139    8.434573   15.769840    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088721    5.846308   16.528403    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886943    8.053521   16.530946    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.775020    5.488794   17.571236    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594679    7.706069   17.460809    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.510305    5.129459   18.163901    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263596    7.333588   18.170779    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.147705    4.786145   18.883004    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.891640    7.026803   18.909424    ( 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 17:50:10  -138.501556  -2.90
iter:   2 17:51:12  -140.855218  -2.70  -2.59
iter:   3 17:52:14  -138.410667  -3.17  -2.08
iter:   4 17:53:26  -138.349643  -3.99  -2.96
iter:   5 17:54:47  -138.346038c -4.71  -3.39
iter:   6 17:56:07  -138.345545c -5.08  -3.42
iter:   7 17:57:25  -138.344812c -5.17  -3.59
iter:   8 17:58:45  -138.344382c -5.68  -3.79
iter:   9 18:00:05  -138.345473c -5.86  -3.81
iter:  10 18:01:24  -138.345010c -6.07  -3.95
iter:  11 18:02:43  -138.345286c -6.24  -4.09c
iter:  12 18:04:03  -138.345431c -6.33  -4.12c
iter:  13 18:05:22  -138.344920c -6.74  -4.21c
iter:  14 18:06:42  -138.345042c -6.99  -4.41c
iter:  15 18:08:01  -138.344905c -7.09  -4.47c
iter:  16 18:09:21  -138.344686c -7.18  -4.58c
iter:  17 18:10:40  -138.344864c -7.48c -4.56c

Converged after 17 iterations.

Dipole moment: (-158.767741, 0.830822, 0.095238) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.577374
Potential:      +36.460517
External:        +0.000000
XC:             +71.468196
Entropy (-ST):   -2.608408
Local:           -3.391999
--------------------------
Free energy:   -139.649068
Extrapolated:  -138.344864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39404    1.45209
  0   358     -0.38555    1.41770
  0   359     -0.36276    1.31938
  0   360     -0.32125    1.12275

  1   357     -0.32343    1.13351
  1   358     -0.31135    1.07376
  1   359     -0.30139    1.02411
  1   360     -0.27418    0.88849


Fermi level: -0.29657

No gap

Forces in eV/Ang:
  0 Pd   -0.00119   -0.01159   -0.00251
  1 Au   -0.00169   -0.00025   -0.00103
  2 Pd   -0.00033   -0.00319   -0.00784
  3 Au   -0.00316    0.00121    0.00894
  4 Au   -0.00026   -0.01745   -0.01381
  5 Au    0.00501   -0.00181    0.00149
  6 Pd   -0.00067   -0.01367    0.00435
  7 Pd    0.00784   -0.00660   -0.00536
  8 Pd   -0.00233   -0.00390    0.00904
  9 Au   -0.00067    0.00663    0.01776
 10 Pd    0.00866   -0.00308   -0.01329
 11 Pd    0.00302   -0.00293   -0.00167
 12 Pd   -0.00044   -0.00198   -0.00146
 13 Pd    0.00929    0.00042    0.00619
 14 Pd    0.01565   -0.00851   -0.00504
 15 Pd    0.00535   -0.00390   -0.00334
 16 Pd   -0.00415   -0.00246    0.00826
 17 Pd    0.00678    0.00566    0.00253
 18 Pd   -0.00995    0.00797   -0.02807
 19 Pd   -0.00724    0.01579   -0.01729
 20 Pd   -0.00344    0.00702   -0.00158
 21 Pd    0.00089    0.01098   -0.00904
 22 Pd   -0.00445    0.00968    0.00423
 23 Pd   -0.00945    0.00725   -0.00105
 24 Au   -0.00657    0.01293    0.01917
 25 Pd   -0.00573    0.00706    0.01406
 26 Pd   -0.00050   -0.00541   -0.01990
 27 Au   -0.00984    0.00577    0.03033
 28 Pd    0.00641   -0.00554    0.01011
 29 Pd    0.00086   -0.00028    0.00061
 30 Au    0.01292   -0.01305    0.00203
 31 Au    0.00977    0.01338    0.01497
 32 Pd    0.00400    0.00071    0.01344
 33 Pd    0.00755   -0.00382    0.00834
 34 Pd    0.00136   -0.00593    0.00096
 35 Pd    0.00901   -0.00343   -0.01105
 36 Pd    0.00481   -0.00408    0.00775
 37 Pd   -0.00077   -0.00214    0.00871
 38 Pd    0.01635   -0.01128   -0.01205
 39 Pd    0.00254   -0.00702    0.00801
 40 Pd   -0.00809   -0.00200    0.00159
 41 Pd   -0.00159    0.00561    0.01128
 42 Au   -0.01394    0.01096   -0.00891
 43 Pd   -0.01454    0.00607   -0.01353
 44 Pd   -0.00757   -0.00320   -0.01133
 45 Pd   -0.00801    0.00461   -0.01145
 46 Pd   -0.01180    0.00678   -0.00024
 47 Pd   -0.00972    0.00940    0.01908

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.362    30.362   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    112.325   112.325   1.0% |
Hamiltonian:                                18.206     0.084   0.0% |
 Atomic:                                     4.930     3.863   0.0% |
  XC Correction:                             1.067     1.067   0.0% |
 Calculate atomic Hamiltonians:              8.602     8.602   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 4.540     4.540   0.0% |
LCAO initialization:                       110.566     0.288   0.0% |
 LCAO eigensolver:                           6.348     0.002   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.828     0.828   0.0% |
  Orbital Layouts:                           0.389     0.389   0.0% |
  Potential matrix:                          5.007     5.007   0.0% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                             102.806   102.806   0.9% |
 Set positions (LCAO WFS):                   1.123     0.275   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.566     0.566   0.0% |
  ST tci:                                    0.226     0.226   0.0% |
  mktci:                                     0.054     0.054   0.0% |
PWDescriptor:                                0.854     0.854   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                               11082.313   550.708   4.8% |-|
 Davidson:                                9012.855  1655.651  14.5% |-----|
  Apply H:                                 928.695   913.754   8.0% |--|
   HMM T:                                   14.941    14.941   0.1% |
  Subspace diag:                          1630.462     0.041   0.0% |
   calc_h_matrix:                         1232.972   256.549   2.2% ||
    Apply H:                               976.423   960.692   8.4% |--|
     HMM T:                                 15.732    15.732   0.1% |
   diagonalize:                             42.001    42.001   0.4% |
   rotate_psi:                             355.448   355.448   3.1% ||
  calc. matrices:                         3321.163  1490.580  13.1% |----|
   Apply H:                               1830.583  1801.047  15.8% |-----|
    HMM T:                                  29.537    29.537   0.3% |
  diagonalize:                             785.427   785.427   6.9% |--|
  rotate_psi:                              691.456   691.456   6.1% |-|
 Density:                                  953.073     0.009   0.0% |
  Atomic density matrices:                   3.597     3.597   0.0% |
  Mix:                                     340.019   340.019   3.0% ||
  Multipole moments:                         0.176     0.176   0.0% |
  Pseudo density:                          609.272   609.264   5.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              541.140     2.626   0.0% |
  Atomic:                                  112.587    76.980   0.7% |
   XC Correction:                           35.608    35.608   0.3% |
  Calculate atomic Hamiltonians:           271.406   271.406   2.4% ||
  Communicate:                               0.164     0.164   0.0% |
  Poisson:                                   1.333     1.333   0.0% |
  XC 3D grid:                              153.024   153.024   1.3% ||
 Orthonormalize:                            24.537     0.003   0.0% |
  calc_s_matrix:                             4.239     4.239   0.0% |
  inverse-cholesky:                          0.710     0.710   0.0% |
  projections:                              13.628    13.628   0.1% |
  rotate_psi_s:                              5.957     5.957   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      49.954    49.954   0.4% |
-------------------------------------------------------------------
Total:                                             11404.620 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 18:11:05 2023
