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

User:   lacmarco@node249.cluster
Date:   Mon Mar 27 11:55:23 2023
Arch:   x86_64
Pid:    70912
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: -13577760.494947

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): 54566, 54666
  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: 54*54*125 grid
  Fine grid: 108*108*250 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 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.46 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:02:30  -234.858332
iter:   2 12:05:03  -217.818700  -1.32  -1.20
iter:   3 12:07:33  -205.129367  -1.32  -1.27
iter:   4 12:10:00  -215.538354  -0.72  -1.35
iter:   5 12:12:28  -191.477010  -1.28  -1.49
iter:   6 12:14:53  -184.915573  -2.05  -1.77
iter:   7 12:17:18  -182.929396  -2.31  -1.83
iter:   8 12:19:44  -181.760829  -2.16  -1.90
iter:   9 12:22:11  -181.524754  -2.43  -2.03
iter:  10 12:24:36  -181.831886c -2.86  -2.14
iter:  11 12:27:02  -182.135473  -3.04  -2.19
iter:  12 12:29:26  -181.211722  -3.10  -2.16
iter:  13 12:31:55  -181.101054  -3.28  -2.36
iter:  14 12:34:25  -181.003914c -3.42  -2.52
iter:  15 12:36:46  -180.975039c -3.96  -2.64
iter:  16 12:39:11  -180.980737c -4.16  -2.73
iter:  17 12:41:37  -181.071895c -3.99  -2.78
iter:  18 12:44:01  -180.938871c -4.04  -2.65
iter:  19 12:46:27  -180.931467c -4.21  -3.00
iter:  20 12:48:53  -180.927656c -4.91  -3.10
iter:  21 12:51:19  -180.926372c -5.25  -3.16
iter:  22 12:53:45  -180.926934c -5.19  -3.19
iter:  23 12:56:09  -180.937037c -4.99  -3.20
iter:  24 12:58:33  -180.924593c -5.19  -3.11
iter:  25 13:00:53  -180.924124c -5.77  -3.27
iter:  26 13:03:15  -180.924256c -5.50  -3.32
iter:  27 13:05:31  -180.923537c -5.54  -3.42
iter:  28 13:07:43  -180.923935c -5.79  -3.52
iter:  29 13:09:57  -180.924516c -5.92  -3.54
iter:  30 13:12:12  -180.923589c -6.18  -3.53
iter:  31 13:14:46  -180.923422c -6.47  -3.63
iter:  32 13:17:38  -180.923400c -6.03  -3.71
iter:  33 13:20:17  -180.923148c -6.26  -3.82
iter:  34 13:22:42  -180.923166c -6.65  -3.90
iter:  35 13:25:10  -180.923288c -6.64  -3.91
iter:  36 13:27:47  -180.923014c -6.90  -3.87
iter:  37 13:30:12  -180.922871c -6.94  -3.98
iter:  38 13:32:40  -180.922793c -7.16  -4.06c
iter:  39 13:35:13  -180.922673c -7.33  -4.10c
iter:  40 13:37:43  -180.922637c -7.24  -4.14c
iter:  41 13:40:08  -180.922751c -6.88  -4.19c
iter:  42 13:42:34  -180.922506c -6.92  -4.03c
iter:  43 13:45:00  -180.922385c -7.48c -4.26c

Converged after 43 iterations.

Dipole moment: (-28.718352, 1.456755, 0.041758) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -311.084042
Potential:      +44.027106
External:        +0.000000
XC:             +92.303004
Entropy (-ST):   -3.511155
Local:           -4.412875
--------------------------
Free energy:   -182.677962
Extrapolated:  -180.922385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50761    1.43517
  0   470     -0.49678    1.39028
  0   471     -0.48188    1.32536
  0   472     -0.47097    1.27576

  1   469     -0.46313    1.23915
  1   470     -0.44405    1.14739
  1   471     -0.42989    1.07749
  1   472     -0.41522    1.00432


Fermi level: -0.41436

No gap

Forces in eV/Ang:
  0 Pd   -0.11457    0.01359    0.05563
  1 Pd    0.00577    0.01357    0.07078
  2 Au   -0.21328    0.14547   -0.65796
  3 Pd    0.01008    0.20905    0.05474
  4 Pd    0.05689   -0.08709    0.10205
  5 Pd    0.00913    0.46669    0.38463
  6 Pd   -0.05847   -0.13734    0.03237
  7 Pd   -0.11465    0.26248   -0.06858
  8 Pd    0.31595    0.18666   -0.06968
  9 Pd    0.23365   -0.11013    0.15878
 10 Pd   -0.16426    0.10951    0.00057
 11 Pd   -0.20286    0.19033    0.13442
 12 Pd    0.09863   -0.10158   -0.20431
 13 Pd   -0.02283   -0.02605   -0.14800
 14 Pd    0.01137   -0.14619   -0.23685
 15 Pd    0.05909   -0.06652   -0.03419
 16 Pd    0.07239    0.04935   -0.16413
 17 Pd    0.08370   -0.04637   -0.01038
 18 Pd   -0.12897   -0.16051   -0.06697
 19 Au   -0.13372   -0.26645    0.03967
 20 Pd    0.06903   -0.19458    0.10101
 21 Pd   -0.02934    0.08030   -0.15561
 22 Au    0.12944   -0.20044    0.03542
 23 Pd   -0.07353   -0.34770    0.15749
 24 Au    0.14943   -0.05576   -0.28090
 25 Pd    0.09806   -0.35368    0.02658
 26 Pd    0.21915    0.10182    0.22602
 27 Pd   -0.04804    0.02179   -0.11162
 28 Pd    0.14260   -0.02294   -0.10132
 29 Pd    0.29845    0.20544    0.11484
 30 Au    0.06786   -0.39885    0.45261
 31 Au    0.18947    0.15527   -0.67421
 32 Pd    0.07028    0.12845    0.10540
 33 Pd    0.13716    0.09339   -0.06373
 34 Pd   -0.08319   -0.12883    0.11705
 35 Pd    0.02506    0.00076    0.04003
 36 Pd    0.04608    0.06568   -0.25396
 37 Pd   -0.03338    0.07506   -0.13491
 38 Pd    0.04290    0.31633    0.07199
 39 Au   -0.27047    0.05265    0.00543
 40 Pd   -0.04102    0.30413   -0.05390
 41 Au    0.10649    0.38913   -0.20748
 42 Pd   -0.01720    0.06410   -0.22460
 43 Au    0.10904   -0.00942    0.23575
 44 Pd    0.11069    0.07157    0.09631
 45 Pd   -0.17878   -0.00818   -0.06498
 46 Pd   -0.09272    0.23112    0.18922
 47 Pd   -0.15428   -0.00873    0.07382
 48 Pd   -0.05598   -0.21757   -0.23126
 49 Au    0.01158    0.00551   -0.45687
 50 Pd    0.11215   -0.08156   -0.22416
 51 Au    0.14481    0.16325   -0.01151
 52 Pd   -0.08292   -0.25387    0.21317
 53 Au    0.03218   -0.18287    0.26826
 54 Pd   -0.09608   -0.24827    0.21850
 55 Pd   -0.03453   -0.08027    0.11092
 56 Pd   -0.09199   -0.05792    0.25435
 57 Pd    0.01248    0.01955    0.16840
 58 Pd   -0.21825   -0.30823   -0.06514
 59 Au   -0.21011    0.06627    0.84649
 60 Pd   -0.13651    0.00684   -0.15118
 61 Pd   -0.12826   -0.08923    0.07459
 62 Pd   -0.05886    0.12798   -0.10780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690815    0.001359   10.005563    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121613    2.458729   10.007078    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.518472    0.014547    9.934204    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959573    2.478277   10.005474    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383018    3.267787   12.327038    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959478    0.865793   12.355295    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533954    3.262762   12.320070    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109571    0.845372   12.309975    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.571395    1.656914   14.626697    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981930    4.084607   14.649544    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360904    1.649199   14.633722    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775808    4.114653   14.647107    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224721    4.904586   16.930067    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793811    2.454767   16.935697    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959702    2.442753   16.926813    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545710    4.908092    9.996581    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965804    7.377051    9.983587    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.385699    4.910107    9.998962    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.783197    7.356065    9.993303    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.201486    8.164595   12.320800    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802997    5.714411   12.326933    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.374396    8.199270   12.301271    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.971509    5.713824   12.320375    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369977    6.518222   14.649414    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.811037    9.004788   14.605575    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.224665    6.517624   14.636323    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.655537    9.020546   14.656267    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.372526    0.002179   16.939336    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.647882    7.369822   16.940366    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.569645    0.020544   16.961982    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.802880    7.332231   16.995759    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.396277    0.015527    9.932579    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.803122    2.470217   10.010540    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.878459    0.009339    9.993627    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.275188    2.444489   10.011705    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704777    3.276572   12.320835    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288115    0.825692   12.291436    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.211520    3.284002   12.303341    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.800384    0.850757   12.324032    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.187811    1.643513   14.634208    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.629521    4.126033   14.628275    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.712920    1.677161   14.612917    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119316    4.102030   14.611205    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.550705    4.913802   16.974072    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.132105    2.464529   16.960128    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.684393    4.913926   16.943999    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274235    2.480484   16.969419    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199430    4.913871   10.007382    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628024    7.350359    9.976874    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.703430    4.915295    9.954313    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.132251    7.363961    9.977584    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.554281    8.207565   12.315681    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112744    5.708481   12.338149    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.055605    8.172953   12.343659    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.624015    5.709041   12.338683    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048935    6.544965   14.644757    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.461953    9.004572   14.659100    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541048    6.554947   14.650505    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.936740    8.979541   14.627151    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.681260    0.006627   17.035146    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.944913    7.372800   16.935380    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.851917   -0.008923   16.957956    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.115150    7.384914   16.939718    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:48:38  -190.064734  -1.44
iter:   2 13:51:05  -198.962283  -1.59  -1.86
iter:   3 13:53:34  -185.430145  -1.96  -1.72
iter:   4 13:56:03  -182.588539  -2.57  -2.01
iter:   5 13:58:33  -181.675750  -2.96  -2.25
iter:   6 14:01:02  -181.412078  -3.39  -2.44
iter:   7 14:03:30  -181.327460c -3.42  -2.62
iter:   8 14:06:02  -181.274971c -3.61  -2.71
iter:   9 14:08:31  -181.270728c -3.89  -2.90
iter:  10 14:11:02  -181.264627c -4.63  -2.99
iter:  11 14:13:31  -181.257047c -4.79  -3.03
iter:  12 14:16:07  -181.253855c -4.76  -3.14
iter:  13 14:18:33  -181.255861c -4.73  -3.24
iter:  14 14:21:03  -181.253669c -5.22  -3.30
iter:  15 14:23:30  -181.253484c -5.40  -3.36
iter:  16 14:25:48  -181.253650c -5.50  -3.43
iter:  17 14:28:04  -181.252183c -5.50  -3.44
iter:  18 14:30:20  -181.251203c -5.80  -3.55
iter:  19 14:32:36  -181.250913c -5.97  -3.69
iter:  20 14:35:20  -181.251137c -6.12  -3.75
iter:  21 14:38:15  -181.250749c -5.97  -3.72
iter:  22 14:40:53  -181.251635c -5.88  -3.88
iter:  23 14:43:20  -181.250752c -6.24  -3.73
iter:  24 14:45:51  -181.250745c -6.66  -4.06c
iter:  25 14:48:18  -181.250785c -7.12  -4.14c
iter:  26 14:50:48  -181.250873c -6.99  -4.17c
iter:  27 14:53:17  -181.250909c -7.07  -4.21c
iter:  28 14:55:46  -181.251049c -7.10  -4.30c
iter:  29 14:58:15  -181.251004c -7.18  -4.21c
iter:  30 15:00:44  -181.251010c -7.54c -4.32c

Converged after 30 iterations.

Dipole moment: (-27.581044, -0.550480, 0.045144) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -319.353611
Potential:      +50.125205
External:        +0.000000
XC:             +94.161861
Entropy (-ST):   -3.511591
Local:           -4.428670
--------------------------
Free energy:   -183.006806
Extrapolated:  -181.251010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51065    1.42332
  0   470     -0.50166    1.38575
  0   471     -0.48688    1.32113
  0   472     -0.47843    1.28275

  1   469     -0.46817    1.23489
  1   470     -0.44883    1.14170
  1   471     -0.43537    1.07519
  1   472     -0.42009    0.99897


Fermi level: -0.42030

No gap

Forces in eV/Ang:
  0 Pd   -0.02238   -0.00365   -0.03334
  1 Pd   -0.03436    0.05623    0.01432
  2 Au    0.03783   -0.01351   -0.19260
  3 Pd    0.02154    0.06134    0.06249
  4 Pd    0.04640    0.02097    0.05431
  5 Pd   -0.00126   -0.06938   -0.10998
  6 Pd   -0.00403    0.03613    0.01159
  7 Pd    0.06914    0.01371   -0.11767
  8 Pd   -0.01693    0.05678    0.03642
  9 Pd    0.02492    0.01046    0.13053
 10 Pd    0.04387    0.04131    0.02633
 11 Pd   -0.08157    0.01830    0.10099
 12 Pd    0.03768   -0.09089   -0.06866
 13 Pd   -0.05081   -0.00429   -0.06582
 14 Pd    0.02914   -0.03867   -0.06407
 15 Pd    0.02338   -0.00123    0.02594
 16 Pd    0.01690   -0.01844   -0.07983
 17 Pd    0.02868   -0.02232    0.00499
 18 Pd   -0.05188   -0.06691   -0.03827
 19 Au    0.11066    0.05773   -0.21221
 20 Pd   -0.03319   -0.10281    0.06457
 21 Pd   -0.00339   -0.03791   -0.05838
 22 Au   -0.01895   -0.04099    0.00852
 23 Pd    0.03003   -0.06019    0.14602
 24 Au   -0.08981    0.01442    0.27297
 25 Pd   -0.04221   -0.00597    0.10033
 26 Pd    0.01234   -0.00093    0.04751
 27 Pd    0.01254    0.05070    0.01190
 28 Pd    0.03693   -0.00312   -0.05112
 29 Pd   -0.02610    0.01597    0.00780
 30 Au    0.01056   -0.03050    0.11770
 31 Au   -0.01987   -0.00114   -0.16451
 32 Pd    0.01879    0.06902    0.03745
 33 Pd    0.01062    0.02385   -0.06069
 34 Pd   -0.00410    0.01459    0.03467
 35 Pd   -0.06819    0.10959   -0.16054
 36 Pd   -0.00646    0.08205    0.03028
 37 Pd    0.01532    0.02593    0.03671
 38 Pd   -0.06911   -0.00045   -0.05376
 39 Au    0.06672    0.04968    0.01077
 40 Pd   -0.05972   -0.03273   -0.03409
 41 Au   -0.06934   -0.09224    0.21389
 42 Pd    0.12744    0.09617    0.04528
 43 Au    0.00427   -0.02666    0.08990
 44 Pd    0.03020    0.01914   -0.01485
 45 Pd   -0.00065   -0.02230   -0.04792
 46 Pd   -0.02506    0.06171    0.01065
 47 Pd   -0.02921    0.00676    0.02580
 48 Pd   -0.01529   -0.01397   -0.02734
 49 Au   -0.02085   -0.01562   -0.18897
 50 Pd    0.04923   -0.02383   -0.01406
 51 Au   -0.07020   -0.03289   -0.08607
 52 Pd    0.00685   -0.06014   -0.02454
 53 Au   -0.01923    0.07606   -0.14709
 54 Pd    0.04283   -0.12016   -0.06966
 55 Pd    0.02541   -0.03644    0.07991
 56 Pd   -0.02502    0.00897    0.04342
 57 Pd   -0.03260   -0.11160    0.01335
 58 Pd    0.10676    0.05139    0.07726
 59 Au    0.01720    0.01583    0.21068
 60 Pd   -0.02678    0.03589   -0.04394
 61 Pd   -0.04148    0.00498    0.04423
 62 Pd   -0.04420    0.00500   -0.01052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686676    0.001161   10.002743    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117945    2.465073   10.009689    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.519452    0.015222    9.903438    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962075    2.488069   10.013109    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388927    3.268790   12.334479    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959476    0.865114   12.348968    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532649    3.264678   12.321814    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115430    0.850750   12.296107    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.574217    1.665877   14.629645    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.988105    4.084121   14.666150    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363268    1.655331   14.636606    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.763899    4.119465   14.660126    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230296    4.893156   16.919547    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787923    2.453914   16.926320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.963053    2.436367   16.916312    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549138    4.906974    9.998909    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.968720    7.375766    9.972441    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.390069    4.906983    9.999354    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.775623    7.346383    9.988132    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.211597    8.166962   12.298206    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800392    5.700303   12.335480    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373592    8.196316   12.292594    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.971352    5.706384   12.321829    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.372171    6.506507   14.667693    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.803435    9.005540   14.631240    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.221503    6.511744   14.647675    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.660125    9.021949   14.664798    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373185    0.008040   16.938985    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.654025    7.369142   16.933284    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.571206    0.025326   16.964532    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.805036    7.323003   17.015307    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.396907    0.017698    9.904641    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.806213    2.479656   10.016190    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.881647    0.013325    9.986056    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.273510    2.444178   10.017223    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.697699    3.288554   12.303890    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288091    0.835626   12.290990    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.212701    3.287944   12.305357    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793470    0.855384   12.319224    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.191101    1.649719   14.635465    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.622390    4.126954   14.623754    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.706920    1.672838   14.633214    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.132983    4.113483   14.612830    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.552783    4.910751   16.987377    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.137041    2.467678   16.959930    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.681679    4.911369   16.937804    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.270127    2.490642   16.973380    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.193959    4.914480   10.011291    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625526    7.345617    9.970468    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.701324    4.913670    9.926916    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.139287    7.360151    9.972734    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.548753    8.206386   12.306109    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112266    5.698159   12.338620    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.053981    8.178559   12.331557    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.627273    5.692245   12.334304    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051200    6.539797   14.655126    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.457859    9.004696   14.667604    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537671    6.543045   14.654453    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.945176    8.980598   14.634627    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.680033    0.009336   17.070674    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.939970    7.376822   16.928345    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.845490   -0.009698   16.963890    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.109451    7.387352   16.936975    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:04:25  -183.462888  -2.20
iter:   2 15:06:55  -189.544303  -2.07  -2.16
iter:   3 15:09:25  -182.209517  -2.46  -1.90
iter:   4 15:11:55  -181.422252  -3.35  -2.37
iter:   5 15:14:32  -181.351010  -3.81  -2.79
iter:   6 15:17:08  -181.327199c -4.33  -2.92
iter:   7 15:19:39  -181.318568c -4.53  -3.07
iter:   8 15:22:06  -181.314209c -4.37  -3.20
iter:   9 15:24:43  -181.312424c -4.93  -3.31
iter:  10 15:27:13  -181.311788c -5.50  -3.41
iter:  11 15:29:40  -181.310739c -5.58  -3.45
iter:  12 15:32:07  -181.310447c -5.41  -3.60
iter:  13 15:34:34  -181.310125c -5.64  -3.70
iter:  14 15:37:02  -181.310197c -6.25  -3.86
iter:  15 15:39:19  -181.309945c -6.38  -3.94
iter:  16 15:41:37  -181.310026c -6.05  -3.91
iter:  17 15:43:54  -181.309656c -6.34  -3.91
iter:  18 15:46:11  -181.309581c -6.76  -4.23c
iter:  19 15:48:25  -181.309568c -7.07  -4.36c
iter:  20 15:50:42  -181.309639c -7.10  -4.46c
iter:  21 15:53:01  -181.309597c -7.57c -4.57c

Converged after 21 iterations.

Dipole moment: (-28.026754, -1.223902, 0.048296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -322.838092
Potential:      +52.922720
External:        +0.000000
XC:             +94.870843
Entropy (-ST):   -3.507586
Local:           -4.511275
--------------------------
Free energy:   -183.063390
Extrapolated:  -181.309597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51346    1.41678
  0   470     -0.50336    1.37419
  0   471     -0.49259    1.32698
  0   472     -0.48260    1.28164

  1   469     -0.47268    1.23539
  1   470     -0.45326    1.14181
  1   471     -0.44049    1.07874
  1   472     -0.42360    0.99450


Fermi level: -0.42470

No gap

Forces in eV/Ang:
  0 Pd    0.01286   -0.00253   -0.04323
  1 Pd   -0.00305    0.02003   -0.03484
  2 Au    0.02681   -0.00752   -0.12496
  3 Pd    0.01384   -0.00046    0.03691
  4 Pd   -0.00697    0.00412    0.05262
  5 Pd   -0.00474   -0.08812   -0.12090
  6 Pd    0.01754    0.01730    0.03206
  7 Pd    0.02581   -0.05936    0.03240
  8 Pd   -0.08780   -0.03207   -0.03420
  9 Pd   -0.01203    0.04341    0.07197
 10 Pd    0.04674   -0.02859   -0.05418
 11 Pd   -0.01956   -0.02658    0.07035
 12 Pd    0.00123   -0.03980    0.02285
 13 Pd   -0.02123    0.00383    0.01132
 14 Pd    0.01561   -0.00377    0.03959
 15 Pd    0.00456    0.01963    0.00249
 16 Pd   -0.00565   -0.03019   -0.04264
 17 Pd   -0.00583   -0.00170   -0.00456
 18 Pd   -0.01191   -0.02106   -0.02816
 19 Au   -0.03048    0.03793    0.01648
 20 Pd    0.00405    0.04606    0.06306
 21 Pd    0.04345   -0.03169    0.05009
 22 Au   -0.01323    0.04471    0.03531
 23 Pd    0.00734    0.04019    0.07928
 24 Au    0.00451   -0.01916    0.04215
 25 Pd   -0.03967    0.12496   -0.03856
 26 Pd   -0.07036   -0.02452   -0.08070
 27 Pd    0.00735    0.02843    0.06294
 28 Pd   -0.01469    0.00708    0.01054
 29 Pd   -0.06263   -0.02975    0.02704
 30 Au    0.00539    0.01235    0.09319
 31 Au   -0.01475   -0.00657   -0.08844
 32 Pd    0.00220    0.00897    0.00294
 33 Pd   -0.02315    0.00929   -0.04085
 34 Pd   -0.00822    0.02301   -0.03222
 35 Pd    0.00319   -0.00795    0.01265
 36 Pd    0.00053    0.00633    0.08679
 37 Pd   -0.01794   -0.02279    0.06755
 38 Pd   -0.02991   -0.05994   -0.04529
 39 Au    0.04004   -0.02086   -0.01603
 40 Pd    0.02519   -0.07997   -0.05054
 41 Au    0.02455   -0.01918    0.04447
 42 Pd    0.01191   -0.03881    0.03623
 43 Au   -0.00075    0.00537    0.09328
 44 Pd   -0.00005    0.00540    0.00319
 45 Pd    0.03645   -0.03171   -0.00943
 46 Pd   -0.00479   -0.01640    0.02827
 47 Pd    0.00923    0.01660   -0.01070
 48 Pd    0.01428    0.00445   -0.03760
 49 Au   -0.00782    0.02865   -0.13946
 50 Pd    0.00346   -0.01259   -0.00545
 51 Au   -0.01362   -0.02151    0.01693
 52 Pd   -0.02342    0.04919   -0.08082
 53 Au    0.00054    0.01060   -0.08295
 54 Pd    0.03762    0.06097   -0.06444
 55 Pd   -0.00414    0.01590   -0.07849
 56 Pd    0.04540    0.00728   -0.07993
 57 Pd    0.01449   -0.00426   -0.04315
 58 Pd    0.03779    0.03543    0.01213
 59 Au    0.01256    0.00552    0.14636
 60 Pd   -0.01118    0.03348    0.00504
 61 Pd    0.00751    0.03381    0.02705
 62 Pd   -0.00402   -0.02041    0.03787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686132    0.000835    9.996557    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116169    2.470076   10.006720    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.522169    0.015222    9.873014    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964805    2.492775   10.020892    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390623    3.269289   12.344344    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958930    0.856096   12.333325    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534043    3.266930   12.326606    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120371    0.846705   12.294412    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.565906    1.666249   14.626241    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.990089    4.088795   14.682229    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369212    1.654680   14.631029    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.755922    4.118922   14.674501    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233067    4.883328   16.917347    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782906    2.453937   16.923397    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.966337    2.432750   16.916041    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.551304    4.908662    9.999964    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969487    7.371760    9.962084    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.391430    4.905346    9.998894    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.770616    7.339281    9.982334    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.211143    8.171349   12.291648    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800197    5.699626   12.347062    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.378518    8.191619   12.294702    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.970249    5.708101   12.326923    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373593    6.505329   14.685320    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.801726    9.003206   14.645133    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215820    6.523288   14.647438    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.654212    9.019930   14.659171    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374129    0.013932   16.946120    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.655250    7.369647   16.931371    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.565439    0.024448   16.969393    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.806852    7.319114   17.036502    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.396197    0.018442    9.879757    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.808009    2.485022   10.019232    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.880652    0.016451    9.977771    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.271459    2.446311   10.015919    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695459    3.292230   12.299055    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288358    0.840569   12.300383    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.210788    3.287002   12.313873    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787282    0.851223   12.312086    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.196088    1.649791   14.633996    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.622546    4.118819   14.615501    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.708114    1.670572   14.645647    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.139687    4.113426   14.616911    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.553999    4.910186   17.005163    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.139460    2.469898   16.960690    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.684311    4.906416   16.933932    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.267513    2.493620   16.979283    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.192266    4.916729   10.011826    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626064    7.343326    9.962268    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.699591    4.916607    9.896930    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.142962    7.356741    9.969148    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.545586    8.204018   12.304430    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.108805    5.699067   12.329787    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.053564    8.181208   12.317830    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632749    5.692120   12.325637    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051409    6.539387   14.649958    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.461460    9.005378   14.662191    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538208    6.537984   14.651424    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.952124    8.983975   14.638733    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.680145    0.011375   17.106461    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.936041    7.382555   16.925542    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.843333   -0.006227   16.969883    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.106469    7.386363   16.940098    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:57:20  -181.873560  -2.59
iter:   2 16:00:06  -183.595637  -2.68  -2.45
iter:   3 16:02:36  -181.723427  -2.96  -2.16
iter:   4 16:05:04  -181.361654  -3.90  -2.54
iter:   5 16:07:42  -181.354064c -4.48  -3.11
iter:   6 16:10:09  -181.350488c -4.82  -3.19
iter:   7 16:12:37  -181.347014c -4.88  -3.27
iter:   8 16:15:08  -181.345982c -5.04  -3.42
iter:   9 16:17:37  -181.346261c -5.60  -3.54
iter:  10 16:20:08  -181.346150c -5.76  -3.56
iter:  11 16:22:44  -181.345236c -5.67  -3.58
iter:  12 16:25:12  -181.345042c -5.97  -3.78
iter:  13 16:27:41  -181.344550c -6.23  -3.90
iter:  14 16:30:09  -181.344543c -6.62  -3.99
iter:  15 16:32:39  -181.344499c -6.75  -4.07c
iter:  16 16:35:09  -181.344369c -6.84  -4.03c
iter:  17 16:37:35  -181.344244c -6.74  -4.11c
iter:  18 16:40:10  -181.344224c -6.88  -4.22c
iter:  19 16:42:49  -181.344168c -7.22  -4.31c
iter:  20 16:45:33  -181.344198c -7.32  -4.39c
iter:  21 16:48:02  -181.344227c -7.40  -4.46c
iter:  22 16:50:29  -181.344213c -7.48c -4.45c

Converged after 22 iterations.

Dipole moment: (-29.534497, -2.226095, 0.047025) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -328.700892
Potential:      +57.812497
External:        +0.000000
XC:             +95.803598
Entropy (-ST):   -3.497500
Local:           -4.510666
--------------------------
Free energy:   -183.092963
Extrapolated:  -181.344213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51551    1.41120
  0   470     -0.50551    1.36882
  0   471     -0.49666    1.32996
  0   472     -0.48571    1.28033

  1   469     -0.47584    1.23427
  1   470     -0.45504    1.13390
  1   471     -0.44458    1.08222
  1   472     -0.42682    0.99359


Fermi level: -0.42810

No gap

Forces in eV/Ang:
  0 Pd    0.01579   -0.00135    0.00922
  1 Pd    0.01081   -0.00214   -0.01050
  2 Au   -0.01112   -0.00665   -0.04576
  3 Pd    0.00457   -0.01776    0.01855
  4 Pd   -0.03278    0.01257    0.04281
  5 Pd   -0.01481   -0.03704   -0.07570
  6 Pd    0.01747    0.00092    0.02972
  7 Pd   -0.00806   -0.04085    0.01099
  8 Pd    0.00783   -0.05420   -0.03148
  9 Pd   -0.03481    0.01244    0.04745
 10 Pd   -0.03523   -0.07475   -0.04839
 11 Pd    0.02967   -0.00480    0.03848
 12 Pd    0.00655    0.01971    0.01255
 13 Pd   -0.00095   -0.00386    0.03524
 14 Pd   -0.00956   -0.00971    0.03312
 15 Pd   -0.00593    0.00874    0.00140
 16 Pd   -0.00949   -0.00726    0.00874
 17 Pd   -0.01407    0.00515    0.03205
 18 Pd    0.01175    0.01351   -0.00206
 19 Au   -0.04520    0.01326   -0.00622
 20 Pd    0.01405    0.05030    0.04186
 21 Pd    0.00217   -0.00373    0.04159
 22 Au    0.01903    0.03651    0.02618
 23 Pd    0.00181    0.05796    0.05226
 24 Au   -0.01496   -0.00115    0.01321
 25 Pd    0.00898    0.03189   -0.01329
 26 Pd   -0.01101    0.01621   -0.05305
 27 Pd   -0.00961   -0.00976    0.00063
 28 Pd   -0.01842   -0.00196    0.00015
 29 Pd   -0.03183   -0.02248    0.02132
 30 Au    0.00662    0.01720    0.05816
 31 Au    0.00292   -0.00494   -0.05245
 32 Pd   -0.00722   -0.01169    0.00708
 33 Pd   -0.01178   -0.00512    0.00692
 34 Pd   -0.00269    0.01804   -0.01206
 35 Pd    0.04495   -0.03063    0.01455
 36 Pd    0.01930   -0.04771    0.01661
 37 Pd   -0.03172   -0.00304    0.02881
 38 Pd    0.00439   -0.04917   -0.05020
 39 Au   -0.00485   -0.04487    0.01778
 40 Pd    0.01894    0.01303   -0.01874
 41 Au    0.04185   -0.02528    0.00088
 42 Pd   -0.01518   -0.02512    0.01142
 43 Au   -0.00237    0.02958    0.05090
 44 Pd    0.00171   -0.00807    0.03516
 45 Pd    0.02119   -0.01061   -0.01949
 46 Pd    0.00562   -0.04594    0.03188
 47 Pd    0.01639    0.00724    0.00683
 48 Pd    0.00169    0.02038   -0.04738
 49 Au    0.00250    0.00603   -0.06315
 50 Pd   -0.00543    0.00961   -0.03280
 51 Au    0.05983    0.01833    0.00107
 52 Pd   -0.02729    0.02053   -0.07114
 53 Au   -0.01022   -0.00196   -0.03967
 54 Pd    0.00127    0.07379   -0.05044
 55 Pd   -0.01637    0.01782   -0.08000
 56 Pd    0.01502   -0.00665   -0.03860
 57 Pd   -0.00023    0.02751    0.00583
 58 Pd    0.01258    0.01579    0.01633
 59 Au    0.00041   -0.00009    0.07327
 60 Pd   -0.01497    0.03213    0.03601
 61 Pd    0.01438    0.02643    0.00129
 62 Pd    0.00571   -0.00991    0.00174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687268    0.000424    9.994649    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116153    2.473665   10.004491    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.521673    0.014396    9.843419    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967439    2.494743   10.029461    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387658    3.271805   12.357764    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956267    0.846189   12.312588    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537114    3.268515   12.334056    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122756    0.839906   12.291553    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564581    1.660124   14.620399    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987083    4.092653   14.701690    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366557    1.643903   14.621493    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.753912    4.119353   14.690733    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236954    4.879073   16.915396    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.778926    2.453058   16.925216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.967127    2.427727   16.918287    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.552256    4.910474   10.001284    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969117    7.368510    9.955847    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.390977    4.904586   10.004067    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.768197    7.335641    9.978014    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.206294    8.175937   12.281474    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801726    5.703528   12.361374    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380750    8.188198   12.299918    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.972926    5.712640   12.333840    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375080    6.510867   14.706706    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.796474    9.002195   14.660344    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214016    6.531648   14.648359    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.651268    9.022174   14.650555    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373115    0.016520   16.949132    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.654553    7.369339   16.928528    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.558327    0.021831   16.975763    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.809362    7.317464   17.060904    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.396649    0.018643    9.852231    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.808501    2.488131   10.023347    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.879259    0.018124    9.973185    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.269621    2.450037   10.014991    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699903    3.292147   12.294623    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.291662    0.837683   12.306890    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205069    3.287245   12.322763    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.783421    0.842824   12.299457    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.198216    1.644223   14.636642    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.623698    4.117883   14.607574    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.713872    1.664436   14.656733    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.143909    4.112530   14.620879    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.554775    4.913940   17.025036    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.142226    2.470451   16.966788    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.688066    4.901821   16.927290    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.266108    2.490332   16.988272    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.192611    4.919053   10.014315    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625839    7.344242    9.949037    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.698670    4.918406    9.865720    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.145687    7.355740    9.960736    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.552578    8.205765   12.301187    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.102655    5.699793   12.314548    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.051266    8.183504   12.302151    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636178    5.699335   12.312509    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049429    6.540644   14.637568    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.464277    9.004583   14.656048    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537457    6.536993   14.652280    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.959435    8.988155   14.645249    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.679805    0.013032   17.144319    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.930431    7.391433   16.928195    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.842894   -0.000658   16.974378    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.104492    7.385063   16.940898    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:54:04  -181.956221  -2.50
iter:   2 16:56:31  -183.692970  -2.64  -2.41
iter:   3 16:58:56  -181.826041  -2.92  -2.16
iter:   4 17:01:14  -181.382477  -3.81  -2.51
iter:   5 17:03:28  -181.376000c -4.39  -3.08
iter:   6 17:05:43  -181.369896c -4.74  -3.16
iter:   7 17:08:22  -181.366874c -4.66  -3.26
iter:   8 17:11:18  -181.365607c -5.14  -3.40
iter:   9 17:14:05  -181.365190c -5.64  -3.50
iter:  10 17:16:33  -181.365161c -5.63  -3.59
iter:  11 17:19:02  -181.365775c -5.42  -3.65
iter:  12 17:21:29  -181.364464c -5.92  -3.64
iter:  13 17:23:57  -181.364159c -6.38  -3.86
iter:  14 17:26:27  -181.364102c -6.51  -3.96
iter:  15 17:28:58  -181.363922c -6.52  -4.03c
iter:  16 17:31:27  -181.363824c -6.74  -4.14c
iter:  17 17:33:56  -181.363796c -6.89  -4.20c
iter:  18 17:36:28  -181.363827c -7.03  -4.26c
iter:  19 17:38:54  -181.363784c -7.21  -4.23c
iter:  20 17:41:20  -181.363800c -6.98  -4.41c
iter:  21 17:43:48  -181.363821c -7.38  -4.47c
iter:  22 17:46:16  -181.363821c -7.73c -4.63c

Converged after 22 iterations.

Dipole moment: (-30.609417, -3.088732, 0.047894) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -333.509111
Potential:      +61.734319
External:        +0.000000
XC:             +96.680475
Entropy (-ST):   -3.486937
Local:           -4.526035
--------------------------
Free energy:   -183.107290
Extrapolated:  -181.363821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51874    1.40772
  0   470     -0.50868    1.36492
  0   471     -0.50116    1.33188
  0   472     -0.49060    1.28414

  1   469     -0.47989    1.23418
  1   470     -0.45854    1.13110
  1   471     -0.44855    1.08172
  1   472     -0.43038    0.99105


Fermi level: -0.43217

No gap

Forces in eV/Ang:
  0 Pd    0.00515   -0.00121    0.02932
  1 Pd    0.02275   -0.02046    0.00385
  2 Au   -0.02209    0.00042    0.00621
  3 Pd   -0.00747   -0.02653   -0.01055
  4 Pd   -0.02594    0.00058    0.02288
  5 Pd   -0.01151    0.01130   -0.03202
  6 Pd    0.01497   -0.00374    0.00842
  7 Pd   -0.02118   -0.00779    0.00610
  8 Pd    0.04415   -0.04453   -0.00748
  9 Pd   -0.01129   -0.00347    0.00567
 10 Pd   -0.03369   -0.03118   -0.01631
 11 Pd    0.01765   -0.01357   -0.01032
 12 Pd    0.01122    0.04931    0.01523
 13 Pd    0.00643   -0.01381    0.02464
 14 Pd   -0.02776   -0.00843    0.01444
 15 Pd   -0.00927   -0.00452    0.00623
 16 Pd   -0.00071    0.01244    0.03719
 17 Pd   -0.00651    0.01325    0.06291
 18 Pd    0.01574    0.03104    0.01278
 19 Au   -0.03147   -0.00413    0.01612
 20 Pd    0.00820    0.02937    0.00395
 21 Pd    0.00019    0.01111    0.02671
 22 Au    0.00551    0.00829    0.03723
 23 Pd   -0.00521    0.02174    0.00474
 24 Au    0.02332   -0.01127   -0.02455
 25 Pd    0.02951   -0.00445   -0.00469
 26 Pd   -0.00131    0.00088   -0.03121
 27 Pd   -0.01612   -0.04268   -0.04791
 28 Pd   -0.00615   -0.00104   -0.01569
 29 Pd    0.00372   -0.01523    0.00424
 30 Au   -0.00278    0.02135    0.02220
 31 Au    0.00237   -0.00679   -0.02371
 32 Pd   -0.01591   -0.01811    0.01051
 33 Pd    0.00891   -0.01044    0.01594
 34 Pd    0.00296    0.00338    0.01749
 35 Pd    0.02431   -0.03370    0.02539
 36 Pd    0.01735   -0.01486   -0.02371
 37 Pd   -0.01070   -0.00669   -0.00479
 38 Pd    0.02673   -0.00217   -0.01049
 39 Au   -0.03119   -0.00889    0.00194
 40 Pd    0.02074    0.01934    0.00209
 41 Au    0.01407    0.02559   -0.02531
 42 Pd   -0.03005   -0.01403   -0.01422
 43 Au   -0.00304    0.02486    0.00750
 44 Pd    0.00451   -0.01683    0.03214
 45 Pd    0.00354    0.00901   -0.02692
 46 Pd    0.01731   -0.04059   -0.00289
 47 Pd    0.01098   -0.00318    0.01772
 48 Pd   -0.00097    0.02981   -0.05267
 49 Au    0.00419   -0.00650    0.00324
 50 Pd   -0.01517    0.02745   -0.03707
 51 Au    0.01798   -0.00519    0.00551
 52 Pd    0.01596    0.01458   -0.02752
 53 Au    0.01845   -0.00520   -0.01941
 54 Pd   -0.02873    0.03180   -0.03139
 55 Pd   -0.00630    0.02060   -0.05254
 56 Pd   -0.00206   -0.02553   -0.01753
 57 Pd   -0.00943    0.03921    0.00961
 58 Pd   -0.03195   -0.00814    0.01670
 59 Au   -0.00154   -0.00465    0.01214
 60 Pd   -0.00557    0.02085    0.06747
 61 Pd    0.00487    0.00459   -0.00900
 62 Pd   -0.00049    0.00791   -0.03030

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688084    0.000123    9.996948    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118549    2.472660   10.004207    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.519688    0.014013    9.835223    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967413    2.492411   10.030872    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384296    3.272633   12.364297    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954283    0.843703   12.301933    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539735    3.269000   12.337006    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121695    0.836957   12.291023    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.568294    1.653621   14.618340    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985177    4.093671   14.708252    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363079    1.638110   14.617272    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.754648    4.117528   14.694412    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239429    4.882897   16.916574    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.778173    2.451212   16.928090    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.964369    2.425356   16.920418    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.551578    4.910524   10.002608    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969042    7.368826    9.957911    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.390289    4.905835   10.012754    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.769022    7.337854    9.978028    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.202306    8.177466   12.279610    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802704    5.707473   12.365989    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381757    8.188086   12.304286    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.973672    5.714733   12.340258    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375145    6.514574   14.713768    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.797478    9.000520   14.663603    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216304    6.534394   14.648454    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.649659    9.022309   14.644455    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371191    0.012650   16.944806    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.653812    7.369227   16.925716    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.556267    0.019175   16.977870    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.809642    7.319755   17.070483    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.396558    0.017697    9.841532    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.806838    2.487277   10.025795    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.879857    0.017495    9.973127    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.269516    2.451638   10.016862    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.703029    3.289015   12.295431    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.294328    0.836260   12.306746    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202632    3.286397   12.325150    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.784863    0.840106   12.294657    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.196088    1.642333   14.637249    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626200    4.118556   14.605345    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.716237    1.665139   14.658544    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.142478    4.111087   14.620888    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.554547    4.917483   17.031750    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.143570    2.468733   16.971720    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.689734    4.901423   16.922149    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.267682    2.485088   16.990002    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.193890    4.919387   10.017053    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625733    7.348057    9.939393    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.698689    4.918166    9.856648    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.144847    7.358538    9.954476    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.555096    8.204753   12.300616    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.103275    5.701846   12.306949    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.052921    8.184274   12.294139    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634258    5.704222   12.304568    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048511    6.543273   14.628555    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.464930    9.001501   14.652043    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.536015    6.540411   14.653112    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958528    8.989026   14.649487    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.679965    0.012986   17.156714    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.928326    7.396456   16.936644    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.843118    0.001466   16.974907    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.103568    7.385535   16.937755    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:49:49  -181.505687  -3.10
iter:   2 17:52:18  -182.117078  -3.23  -2.75
iter:   3 17:54:45  -181.463165  -3.52  -2.38
iter:   4 17:57:12  -181.374164  -4.43  -2.84
iter:   5 17:59:47  -181.373376c -5.05  -3.41
iter:   6 18:02:14  -181.371698c -5.33  -3.50
iter:   7 18:04:43  -181.371123c -5.28  -3.59
iter:   8 18:07:12  -181.370947c -5.82  -3.76
iter:   9 18:09:50  -181.370673c -6.10  -3.83
iter:  10 18:12:16  -181.372496c -5.90  -3.94
iter:  11 18:14:44  -181.370700c -6.07  -3.64
iter:  12 18:17:08  -181.370469c -6.69  -4.12c
iter:  13 18:19:31  -181.370561c -6.94  -4.23c
iter:  14 18:21:49  -181.370527c -7.11  -4.26c
iter:  15 18:24:05  -181.370469c -7.18  -4.35c
iter:  16 18:26:26  -181.370490c -7.15  -4.44c
iter:  17 18:29:28  -181.370458c -7.40  -4.37c
iter:  18 18:32:32  -181.370397c -7.50c -4.53c

Converged after 18 iterations.

Dipole moment: (-30.570374, -2.962945, 0.047309) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -335.139477
Potential:      +63.099364
External:        +0.000000
XC:             +96.936560
Entropy (-ST):   -3.484116
Local:           -4.524785
--------------------------
Free energy:   -183.112455
Extrapolated:  -181.370397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52023    1.40873
  0   470     -0.51003    1.36538
  0   471     -0.50254    1.33250
  0   472     -0.49234    1.28643

  1   469     -0.48133    1.23512
  1   470     -0.45972    1.13081
  1   471     -0.44961    1.08081
  1   472     -0.43123    0.98909


Fermi level: -0.43341

No gap

Forces in eV/Ang:
  0 Pd   -0.00243    0.00220    0.01991
  1 Pd    0.01097   -0.01329    0.01202
  2 Au   -0.01754    0.00278    0.02115
  3 Pd   -0.00359   -0.01117   -0.02259
  4 Pd   -0.00446   -0.00546    0.00422
  5 Pd    0.00251    0.01254   -0.00695
  6 Pd   -0.00237   -0.00400    0.00310
  7 Pd   -0.00992    0.01391    0.00979
  8 Pd    0.02279   -0.00732    0.00394
  9 Pd   -0.00712   -0.00526    0.00283
 10 Pd   -0.01098   -0.00032    0.00751
 11 Pd    0.01249   -0.00023   -0.01891
 12 Pd    0.01481    0.02946    0.00358
 13 Pd    0.00459   -0.01390    0.00739
 14 Pd   -0.01915   -0.00793   -0.00024
 15 Pd    0.00008   -0.00410    0.01217
 16 Pd    0.00704    0.00646    0.03713
 17 Pd   -0.00142    0.01139    0.05554
 18 Pd    0.00443    0.01854    0.00988
 19 Au    0.01390   -0.00667    0.00255
 20 Pd   -0.00020   -0.00223   -0.00042
 21 Pd   -0.01326    0.01392    0.02143
 22 Au    0.00013   -0.00720    0.02780
 23 Pd   -0.00062   -0.00191    0.00566
 24 Au   -0.00234   -0.00064   -0.01273
 25 Pd    0.01612   -0.03284    0.00205
 26 Pd    0.01545   -0.01440   -0.02893
 27 Pd   -0.01121   -0.03574   -0.04714
 28 Pd    0.00728   -0.00454   -0.01229
 29 Pd    0.01838   -0.01051   -0.00211
 30 Au   -0.00476    0.01223   -0.00480
 31 Au    0.00463    0.00802   -0.00745
 32 Pd   -0.01451   -0.00899    0.00691
 33 Pd    0.01282   -0.00246    0.01243
 34 Pd    0.00591   -0.00086    0.02010
 35 Pd    0.00653    0.00750    0.00955
 36 Pd   -0.00152   -0.00226   -0.00947
 37 Pd    0.00544    0.00425   -0.00847
 38 Pd    0.01697    0.01294    0.00774
 39 Au   -0.02035    0.00821   -0.00749
 40 Pd   -0.00197    0.02166    0.00266
 41 Au    0.00318    0.00520   -0.01680
 42 Pd   -0.00254    0.00654   -0.01668
 43 Au   -0.01063    0.01005   -0.02416
 44 Pd    0.00417   -0.00653    0.01112
 45 Pd   -0.00259    0.01441   -0.02232
 46 Pd    0.00903   -0.00482   -0.01826
 47 Pd   -0.00220   -0.00847    0.01161
 48 Pd   -0.00802    0.01566   -0.02968
 49 Au    0.00445   -0.01136    0.03837
 50 Pd   -0.00344    0.01498   -0.03039
 51 Au    0.00617    0.00258    0.00279
 52 Pd    0.00715   -0.01098   -0.00014
 53 Au   -0.00185    0.00033   -0.01213
 54 Pd   -0.00771   -0.00666   -0.00973
 55 Pd    0.00201    0.00323   -0.03456
 56 Pd   -0.01300   -0.01129   -0.01517
 57 Pd   -0.00682    0.00897    0.02548
 58 Pd   -0.01806   -0.00527    0.01409
 59 Au    0.00173   -0.00256   -0.02244
 60 Pd   -0.00154    0.00781    0.04490
 61 Pd   -0.00960   -0.00598   -0.00771
 62 Pd   -0.01085    0.00695   -0.02686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688340    0.000313   10.000341    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120997    2.470288   10.005473    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.516918    0.014057    9.836924    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966844    2.489463   10.027943    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382277    3.272199   12.366833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953967    0.843775   12.296764    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540450    3.268767   12.338414    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119986    0.837209   12.292971    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.571838    1.649798   14.618073    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983040    4.093599   14.710255    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360761    1.635773   14.616642    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.757197    4.116353   14.692574    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241999    4.888661   16.918206    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.778724    2.448728   16.930614    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960700    2.423870   16.921906    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.551191    4.910160   10.004720    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969800    7.369708    9.964231    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.389592    4.908013   10.023384    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.770289    7.341643    9.979575    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.202627    8.177413   12.280273    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803015    5.709378   12.367235    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380501    8.189884   12.309433    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.973692    5.715084   12.346335    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375110    6.516484   14.716296    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.797669    8.999813   14.662403    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.219143    6.531872   14.648145    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.650543    9.020009   14.637477    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.369054    0.006227   16.937168    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.654147    7.368643   16.923489    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.557519    0.016286   16.978130    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.808915    7.323094   17.072050    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.396855    0.018217    9.838466    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804063    2.485274   10.027243    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.881490    0.016726    9.975017    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.270440    2.452289   10.019836    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705164    3.288569   12.297691    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.294921    0.835131   12.306052    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202553    3.286364   12.325098    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787803    0.840283   12.294129    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.192899    1.642544   14.636232    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.627173    4.121026   14.605012    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.717615    1.665789   14.656448    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.141209    4.110866   14.618892    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.552771    4.920180   17.030149    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.144281    2.467071   16.974777    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.690373    4.903297   16.917601    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.269717    2.481997   16.987707    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.194416    4.918360   10.019301    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.624799    7.351960    9.932425    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.699347    4.916669    9.860072    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.143700    7.361750    9.948600    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.556661    8.204486   12.301281    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.104556    5.701887   12.303876    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.053273    8.184628   12.289595    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632684    5.706008   12.300250    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048451    6.544947   14.619937    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.463774    8.998988   14.647642    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.534758    6.543188   14.656401    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.955758    8.989029   14.652696    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.680615    0.012452   17.155880    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.927734    7.399166   16.946194    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.842252    0.001578   16.973806    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.101995    7.386352   16.933331    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:36:15  -181.438791  -3.30
iter:   2 18:38:42  -181.779145  -3.50  -2.90
iter:   3 18:41:06  -181.420042c -3.79  -2.50
iter:   4 18:43:31  -181.375334c -4.72  -2.97
iter:   5 18:45:54  -181.374889c -5.32  -3.51
iter:   6 18:48:22  -181.374533c -5.51  -3.61
iter:   7 18:50:52  -181.374235c -5.54  -3.72
iter:   8 18:53:20  -181.374270c -5.90  -3.89
iter:   9 18:55:48  -181.374147c -6.24  -3.99
iter:  10 18:58:22  -181.374486c -6.21  -4.08c
iter:  11 19:00:50  -181.374027c -6.42  -3.89
iter:  12 19:03:20  -181.374021c -6.68  -4.19c
iter:  13 19:05:48  -181.373949c -7.10  -4.33c
iter:  14 19:08:18  -181.373981c -7.30  -4.42c
iter:  15 19:10:52  -181.373966c -7.35  -4.49c
iter:  16 19:13:16  -181.373973c -7.36  -4.61c
iter:  17 19:15:41  -181.373951c -7.63c -4.48c

Converged after 17 iterations.

Dipole moment: (-30.039055, -2.528919, 0.047581) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -334.090353
Potential:      +62.194812
External:        +0.000000
XC:             +96.786647
Entropy (-ST):   -3.484249
Local:           -4.522933
--------------------------
Free energy:   -183.116075
Extrapolated:  -181.373951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51986    1.41034
  0   470     -0.50958    1.36674
  0   471     -0.50196    1.33331
  0   472     -0.49213    1.28891

  1   469     -0.48083    1.23633
  1   470     -0.45940    1.13295
  1   471     -0.44850    1.07906
  1   472     -0.43031    0.98828


Fermi level: -0.43265

No gap

Forces in eV/Ang:
  0 Pd   -0.00401    0.00198    0.00760
  1 Pd    0.00093   -0.00010    0.01034
  2 Au   -0.00128   -0.00101    0.01144
  3 Pd   -0.00028    0.00806   -0.01497
  4 Pd    0.00487   -0.01276   -0.00689
  5 Pd    0.01196    0.01365    0.01177
  6 Pd    0.00279   -0.00985   -0.00646
  7 Pd    0.01059    0.01284    0.00806
  8 Pd   -0.00049    0.01050    0.00760
  9 Pd    0.01453   -0.01007    0.00334
 10 Pd    0.00294    0.02282    0.01512
 11 Pd   -0.00813    0.00540   -0.00003
 12 Pd    0.00131   -0.00545   -0.00631
 13 Pd   -0.00115   -0.00683   -0.01360
 14 Pd   -0.00024   -0.00698   -0.01090
 15 Pd    0.00975    0.00170    0.01475
 16 Pd    0.00613   -0.00442    0.02746
 17 Pd    0.00208    0.00302    0.03337
 18 Pd   -0.00182    0.00126    0.01486
 19 Au    0.01235   -0.00639   -0.01159
 20 Pd   -0.00579   -0.00810    0.00223
 21 Pd    0.00031    0.00172    0.01104
 22 Au   -0.00804   -0.00826    0.02205
 23 Pd    0.00052   -0.01901    0.01396
 24 Au    0.00224   -0.00175    0.00065
 25 Pd   -0.01219   -0.01772    0.00193
 26 Pd   -0.00057   -0.00953   -0.01483
 27 Pd   -0.00557   -0.00317   -0.03244
 28 Pd    0.00279   -0.00188   -0.01467
 29 Pd    0.01461   -0.00556   -0.01589
 30 Au   -0.00068    0.00014   -0.01188
 31 Au    0.00218    0.00611   -0.00410
 32 Pd   -0.00469    0.00420    0.00667
 33 Pd    0.00305    0.00363    0.00352
 34 Pd    0.00078   -0.00369    0.01233
 35 Pd   -0.01040    0.01555   -0.00243
 36 Pd   -0.01079    0.01069    0.00907
 37 Pd    0.00778    0.00807   -0.01183
 38 Pd   -0.00853    0.01185    0.00641
 39 Au    0.00271    0.00945    0.00185
 40 Pd   -0.01088   -0.00130    0.00245
 41 Au   -0.00832    0.00102    0.00517
 42 Pd    0.01332    0.00520   -0.00535
 43 Au   -0.00594   -0.00695   -0.01829
 44 Pd   -0.00025   -0.00047   -0.01186
 45 Pd   -0.00171    0.00259   -0.01634
 46 Pd   -0.00208    0.01741   -0.02848
 47 Pd   -0.01169   -0.00153    0.00043
 48 Pd   -0.00400   -0.00089   -0.00860
 49 Au    0.00212    0.00351    0.02607
 50 Pd    0.00338    0.00076   -0.00849
 51 Au   -0.01807   -0.00593   -0.00422
 52 Pd    0.01000    0.00084    0.00963
 53 Au    0.00620    0.00314   -0.03710
 54 Pd    0.00286   -0.01626   -0.00181
 55 Pd    0.00613   -0.01139   -0.01129
 56 Pd   -0.00604    0.01121   -0.01413
 57 Pd    0.00868   -0.00737    0.01504
 58 Pd   -0.00622   -0.00130    0.01277
 59 Au    0.00232    0.00667   -0.02321
 60 Pd    0.00195   -0.00606    0.01516
 61 Pd   -0.01241   -0.00256   -0.00916
 62 Pd   -0.00879    0.00316   -0.01443

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.659    57.659   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    299.057   299.057   1.1% |
Hamiltonian:                                32.531     0.135   0.0% |
 Atomic:                                     4.231     2.142   0.0% |
  XC Correction:                             2.089     2.089   0.0% |
 Calculate atomic Hamiltonians:             20.515    20.515   0.1% |
 Communicate:                                0.024     0.024   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 7.555     7.555   0.0% |
LCAO initialization:                       226.578     0.487   0.0% |
 LCAO eigensolver:                          10.446     0.003   0.0% |
  Calculate projections:                     0.142     0.142   0.0% |
  DenseAtomicCorrection:                     0.126     0.126   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           1.541     1.541   0.0% |
  Potential matrix:                          8.560     8.560   0.0% |
  Sum over cells:                            0.060     0.060   0.0% |
 LCAO to grid:                             213.201   213.201   0.8% |
 Set positions (LCAO WFS):                   2.445     0.547   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.390     1.390   0.0% |
  ST tci:                                    0.411     0.411   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.616     0.616   0.0% |
Redistribute:                                0.074     0.074   0.0% |
SCF-cycle:                               25733.505   710.851   2.7% ||
 Davidson:                               22629.908  4801.803  18.1% |------|
  Apply H:                                1746.284  1718.755   6.5% |--|
   HMM T:                                   27.529    27.529   0.1% |
  Subspace diag:                          3617.412     0.049   0.0% |
   calc_h_matrix:                         2430.278   725.318   2.7% ||
    Apply H:                              1704.960  1675.555   6.3% |--|
     HMM T:                                 29.405    29.405   0.1% |
   diagonalize:                             79.180    79.180   0.3% |
   rotate_psi:                            1107.905  1107.905   4.2% |-|
  calc. matrices:                         7972.031  4506.525  17.0% |------|
   Apply H:                               3465.506  3410.632  12.9% |----|
    HMM T:                                  54.875    54.875   0.2% |
  diagonalize:                            2307.364  2307.364   8.7% |--|
  rotate_psi:                             2185.014  2185.014   8.3% |--|
 Density:                                 1513.177     0.009   0.0% |
  Atomic density matrices:                   5.268     5.268   0.0% |
  Mix:                                     575.618   575.618   2.2% ||
  Multipole moments:                         0.246     0.246   0.0% |
  Pseudo density:                          932.036   932.027   3.5% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              783.550     3.381   0.0% |
  Atomic:                                  127.291    78.073   0.3% |
   XC Correction:                           49.218    49.218   0.2% |
  Calculate atomic Hamiltonians:           467.514   467.514   1.8% ||
  Communicate:                               0.710     0.710   0.0% |
  Poisson:                                   1.742     1.742   0.0% |
  XC 3D grid:                              182.912   182.912   0.7% |
 Orthonormalize:                            96.018     0.004   0.0% |
  calc_s_matrix:                            15.554    15.554   0.1% |
  inverse-cholesky:                          8.330     8.330   0.0% |
  projections:                              48.401    48.401   0.2% |
  rotate_psi_s:                             23.728    23.728   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     108.347   108.347   0.4% |
-------------------------------------------------------------------
Total:                                             26458.370 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 19:16:21 2023
