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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 13:10:15 2023
Arch:   x86_64
Pid:    33355
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: -14094373.452967

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: 253.95 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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 Pd     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 Au     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 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 13:18:31  -237.213407
iter:   2 13:21:34  -223.052075  -1.34  -1.21
iter:   3 13:24:37  -251.055723  -1.27  -1.26
iter:   4 13:27:43  -205.092292  -1.14  -1.21
iter:   5 13:30:47  -198.492145  -0.79  -1.42
iter:   6 13:33:52  -188.787587  -1.86  -1.74
iter:   7 13:36:58  -187.114239  -2.40  -1.79
iter:   8 13:40:10  -184.607078  -2.03  -1.85
iter:   9 13:43:22  -185.007634  -2.37  -1.97
iter:  10 13:46:33  -184.878324c -2.56  -2.06
iter:  11 13:49:48  -184.384276  -3.17  -2.11
iter:  12 13:53:09  -184.012789  -3.14  -2.16
iter:  13 13:56:23  -183.855868  -2.99  -2.27
iter:  14 13:59:44  -183.777591c -3.36  -2.42
iter:  15 14:02:55  -183.704352c -3.66  -2.51
iter:  16 14:06:07  -183.790649c -3.76  -2.61
iter:  17 14:09:19  -183.869601c -3.61  -2.59
iter:  18 14:12:30  -183.643297c -3.96  -2.59
iter:  19 14:15:43  -183.628440c -4.07  -2.89
iter:  20 14:18:56  -183.624147c -4.50  -3.02
iter:  21 14:22:08  -183.619844c -4.87  -3.11
iter:  22 14:25:17  -183.620436c -4.80  -3.18
iter:  23 14:28:27  -183.630208c -4.75  -3.20
iter:  24 14:31:36  -183.617146c -5.15  -3.16
iter:  25 14:34:44  -183.616861c -5.33  -3.31
iter:  26 14:37:54  -183.617891c -5.51  -3.38
iter:  27 14:41:05  -183.617826c -5.82  -3.47
iter:  28 14:44:20  -183.617831c -6.05  -3.51
iter:  29 14:47:39  -183.620163c -5.91  -3.59
iter:  30 14:50:57  -183.617893c -5.71  -3.57
iter:  31 14:54:14  -183.618259c -6.23  -3.74
iter:  32 14:57:33  -183.618263c -6.31  -3.90
iter:  33 15:00:50  -183.617947c -6.50  -4.02c
iter:  34 15:04:04  -183.617714c -6.65  -4.10c
iter:  35 15:07:20  -183.617811c -7.08  -4.15c
iter:  36 15:10:31  -183.617523c -7.16  -4.24c
iter:  37 15:13:45  -183.617485c -7.27  -4.25c
iter:  38 15:17:01  -183.617336c -7.18  -4.36c
iter:  39 15:20:15  -183.617192c -7.57c -4.47c

Converged after 39 iterations.

Dipole moment: (-27.997471, 2.335470, -0.028619) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -295.950646
Potential:      +31.067781
External:        +0.000000
XC:             +87.244950
Entropy (-ST):   -3.401273
Local:           -4.278640
--------------------------
Free energy:   -185.317829
Extrapolated:  -183.617192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43672    1.45218
  0   476     -0.42560    1.40685
  0   477     -0.40558    1.32006
  0   478     -0.39568    1.27497

  1   475     -0.37116    1.15831
  1   476     -0.35444    1.07590
  1   477     -0.32870    0.94737
  1   478     -0.32205    0.91430


Fermi level: -0.33923

No gap

Forces in eV/Ang:
  0 Pd   -0.09137   -0.05029   -0.04074
  1 Pd    0.00047    0.00632   -0.31938
  2 Pd    0.09445   -0.06809   -0.05037
  3 Pd    0.02047   -0.06940   -0.20357
  4 Au    0.24505   -0.02863   -0.03076
  5 Pd    0.22908   -0.24746   -0.26875
  6 Au    0.13351    0.34177   -0.22870
  7 Au   -0.10585   -0.46287   -0.23306
  8 Au   -0.00768    0.32497    0.16705
  9 Pd   -0.09256    0.03234    0.08489
 10 Pd    0.22075    0.31332   -0.10101
 11 Pd    0.27198   -0.17328   -0.08087
 12 Pd    0.12820   -0.00123   -0.05859
 13 Pd    0.13922    0.01594   -0.04562
 14 Au    0.00322   -0.13835    0.60074
 15 Pd    0.02461    0.18700    0.11548
 16 Pd   -0.00057    0.09969   -0.08769
 17 Pd    0.02135   -0.01573    0.09359
 18 Pd    0.02413    0.11427   -0.05370
 19 Pd   -0.00605   -0.05133    0.07491
 20 Pd    0.00981   -0.18134   -0.16914
 21 Pd    0.16252    0.12186   -0.09761
 22 Pd   -0.01832   -0.10691   -0.29148
 23 Pd   -0.08679    0.25411   -0.11452
 24 Au    0.12112   -0.03509   -0.22742
 25 Pd    0.00145   -0.21043   -0.21648
 26 Pd   -0.06430   -0.16979   -0.11609
 27 Au   -0.23529   -0.20012   -0.44912
 28 Au    0.21690    0.14569    0.85104
 29 Pd   -0.10824   -0.29559    0.24177
 30 Au   -0.12898   -0.09753    0.83584
 31 Pd    0.15096   -0.10634    0.15176
 32 Pd    0.00684   -0.01075    0.08662
 33 Pd    0.09087   -0.02187   -0.04727
 34 Pd    0.00604    0.00893    0.11484
 35 Pd   -0.11020   -0.01308   -0.06929
 36 Au   -0.36739    0.18435   -0.04323
 37 Pd   -0.26141   -0.05843   -0.11323
 38 Pd   -0.00229   -0.01627    0.05132
 39 Pd    0.09950   -0.03532   -0.12276
 40 Pd    0.00253    0.28157   -0.07278
 41 Pd   -0.15015   -0.10236    0.07787
 42 Pd   -0.20959    0.24066    0.08654
 43 Pd   -0.02375    0.12491    0.26720
 44 Pd   -0.13307    0.01483   -0.04070
 45 Pd   -0.08436    0.29370    0.06578
 46 Pd   -0.02196   -0.07900    0.00602
 47 Pd   -0.09503    0.16853   -0.09150
 48 Pd   -0.00052   -0.00007    0.04331
 49 Pd   -0.01087   -0.01507    0.10377
 50 Pd   -0.02171    0.11039   -0.05300
 51 Pd    0.00268   -0.01942    0.10345
 52 Pd    0.00631   -0.06584   -0.29424
 53 Pd    0.08633    0.25488   -0.11887
 54 Pd    0.00447   -0.00557   -0.42742
 55 Pd   -0.15126    0.08457   -0.10509
 56 Au    0.00298   -0.43002   -0.00021
 57 Au    0.28290    0.12838   -0.23064
 58 Pd   -0.03118   -0.28436   -0.08437
 59 Au   -0.05712    0.11576   -0.20983
 60 Au   -0.08826    0.06837    0.64365
 61 Pd   -0.21017   -0.06390    0.24107
 62 Pd   -0.00637    0.09575    0.21515
 63 Pd    0.16087   -0.20129    0.22830

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693134   -0.005029    9.995926    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121083    2.458004    9.968062    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549246   -0.006809    9.994963    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960612    2.450432    9.979643    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.401835    3.273633   12.313756    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.981473    0.794378   12.289958    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.553151    3.310674   12.293963    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110451    0.772837   12.293526    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539032    1.670745   14.650371    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949309    4.098854   14.642154    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.399405    1.669580   14.623564    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.823292    4.078292   14.625578    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227678    4.914621   16.944639    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810015    2.458966   16.945936    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377652    4.900909   17.010572    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961026    2.476072   16.962046    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539743    4.924714    9.991231    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960700    7.370543   10.009359    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379743    4.926171    9.994630    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795489    7.366983   10.007491    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215839    8.173106   12.299918    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812346    5.746054   12.307071    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375498    8.180549   12.287684    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949886    5.759279   12.305380    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.389441    6.549483   14.610923    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796238    8.989321   14.612017    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208428    6.536013   14.622056    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.610093    8.990352   14.588753    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.399020    0.014569   17.035602    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622799    7.342557   16.974675    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.526902   -0.009753   17.034082    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.811190    7.361482   16.965674    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378014   -0.001075   10.008662    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805180    2.455185    9.995273    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865347    0.000893   10.011484    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.272487    2.456064    9.993071    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.665533    3.294931   12.312509    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.257366    0.813281   12.305509    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214629    3.274869   12.321965    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806044    0.815592   12.304556    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.215112    1.666405   14.626387    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.618608    4.085384   14.641452    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.681313    1.662314   14.642319    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118661    4.108111   14.660385    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526494    4.916227   16.946428    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.112600    2.486742   16.957076    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700076    4.906844   16.951100    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274004    2.474225   16.941347    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214806    4.914737   10.004331    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632536    7.370609   10.010377    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700101    4.925783    9.994700    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121304    7.370174   10.010345    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540432    8.184656   12.287409    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129669    5.759356   12.304946    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052834    8.190683   12.274091    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.618496    5.742325   12.306324    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052685    6.509990   14.633644    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.499441    9.023202   14.610601    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536682    6.524556   14.625228    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.952853    9.021940   14.612682    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.693445    0.006837   17.014863    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.937548    7.365726   16.974604    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864106    0.009575   16.972013    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137123    7.351987   16.973328    ( 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 15:25:01  -204.994189  -1.32
iter:   2 15:28:16  -263.808969  -1.02  -1.67
iter:   3 15:31:30  -190.082978  -1.67  -1.39
iter:   4 15:34:44  -185.347491  -2.15  -2.03
iter:   5 15:37:57  -184.687339  -2.91  -2.24
iter:   6 15:41:12  -184.585041  -2.87  -2.33
iter:   7 15:44:33  -184.137954  -3.42  -2.32
iter:   8 15:47:51  -184.014467  -3.40  -2.57
iter:   9 15:51:10  -183.981833c -3.78  -2.76
iter:  10 15:54:23  -183.977190c -4.24  -2.92
iter:  11 15:57:54  -183.967440c -4.71  -2.98
iter:  12 16:01:17  -183.972336c -4.82  -3.07
iter:  13 16:04:32  -183.964689c -4.62  -3.08
iter:  14 16:07:49  -183.962341c -4.97  -3.16
iter:  15 16:11:08  -183.960133c -5.07  -3.32
iter:  16 16:14:26  -183.959313c -5.42  -3.38
iter:  17 16:17:43  -183.959215c -5.52  -3.50
iter:  18 16:21:00  -183.958433c -5.51  -3.47
iter:  19 16:24:16  -183.957796c -5.74  -3.67
iter:  20 16:27:31  -183.957991c -5.84  -3.64
iter:  21 16:30:51  -183.957495c -6.27  -3.85
iter:  22 16:34:06  -183.957913c -6.12  -3.92
iter:  23 16:37:25  -183.957661c -6.57  -4.01c
iter:  24 16:40:44  -183.957960c -6.73  -4.11c
iter:  25 16:44:10  -183.957800c -7.02  -4.13c
iter:  26 16:47:37  -183.958100c -7.16  -4.21c
iter:  27 16:51:06  -183.957934c -7.16  -4.20c
iter:  28 16:54:30  -183.958193c -7.12  -4.30c
iter:  29 16:57:59  -183.958108c -7.31  -4.39c
iter:  30 17:01:24  -183.958254c -7.57c -4.49c

Converged after 30 iterations.

Dipole moment: (-30.836918, 0.176586, -0.048486) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -311.433388
Potential:      +43.915809
External:        +0.000000
XC:             +89.567905
Entropy (-ST):   -3.421366
Local:           -4.297897
--------------------------
Free energy:   -185.668937
Extrapolated:  -183.958254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43942    1.44151
  0   476     -0.43073    1.40585
  0   477     -0.41001    1.31587
  0   478     -0.40191    1.27893

  1   475     -0.37945    1.17250
  1   476     -0.35999    1.07677
  1   477     -0.33816    0.96779
  1   478     -0.32798    0.91707


Fermi level: -0.34460

No gap

Forces in eV/Ang:
  0 Pd   -0.07192   -0.00493   -0.11648
  1 Pd   -0.02419    0.00504   -0.07189
  2 Pd    0.04292   -0.03688   -0.10870
  3 Pd    0.03264   -0.01325   -0.10856
  4 Au    0.00458    0.08708   -0.09881
  5 Pd   -0.00885    0.05390   -0.04915
  6 Au   -0.09408   -0.06542   -0.08703
  7 Au    0.01402    0.15187    0.00440
  8 Au   -0.03033   -0.11269   -0.00629
  9 Pd    0.12046    0.10599    0.03827
 10 Pd   -0.01095   -0.08228    0.07740
 11 Pd   -0.00703    0.08716    0.05674
 12 Pd    0.00839    0.00089   -0.01511
 13 Pd    0.06780    0.03571   -0.00390
 14 Au    0.04118    0.02684    0.22742
 15 Pd    0.01087    0.00014    0.08615
 16 Pd    0.00088    0.05649   -0.13816
 17 Pd    0.00850   -0.00588   -0.06336
 18 Pd    0.00497    0.02525   -0.00359
 19 Pd    0.01339   -0.01922   -0.03847
 20 Pd   -0.00589   -0.12032   -0.15263
 21 Pd    0.01637   -0.02681   -0.07188
 22 Pd   -0.06675   -0.07477   -0.12924
 23 Pd    0.06342    0.05306   -0.05315
 24 Au   -0.02692   -0.12126    0.12128
 25 Pd   -0.03696    0.06484    0.11881
 26 Pd    0.00872   -0.10790   -0.00263
 27 Au    0.11109    0.04629    0.19209
 28 Au   -0.04147   -0.06159    0.20442
 29 Pd    0.03330   -0.01904    0.01770
 30 Au    0.06040   -0.02238    0.28152
 31 Pd   -0.02236   -0.06740    0.02012
 32 Pd    0.04872    0.01508   -0.08269
 33 Pd    0.03633    0.00297   -0.05512
 34 Pd   -0.01160   -0.00415   -0.02836
 35 Pd   -0.03875    0.00058   -0.06302
 36 Au    0.10686   -0.01085   -0.04457
 37 Pd   -0.04753    0.01127   -0.05812
 38 Pd   -0.02082    0.01790   -0.06029
 39 Pd    0.03971   -0.01354   -0.06901
 40 Pd    0.02217    0.02713   -0.01904
 41 Pd   -0.04764    0.00852   -0.00276
 42 Pd    0.01456   -0.00905    0.01423
 43 Pd   -0.04342   -0.04445   -0.06684
 44 Pd   -0.01683    0.01890    0.05004
 45 Pd   -0.05177    0.06567    0.09631
 46 Pd   -0.04775   -0.02769    0.09827
 47 Pd   -0.04202    0.05612    0.00511
 48 Pd   -0.00242   -0.02882    0.00371
 49 Pd   -0.02284   -0.02479   -0.03741
 50 Pd   -0.00018    0.04652   -0.03763
 51 Pd    0.00883   -0.00539   -0.06715
 52 Pd    0.00211   -0.02237   -0.09880
 53 Pd   -0.04686    0.05372   -0.04850
 54 Pd    0.05628   -0.07117   -0.05575
 55 Pd   -0.02521    0.04059   -0.02991
 56 Au   -0.02897    0.10079   -0.00047
 57 Au   -0.20062   -0.03334    0.08412
 58 Pd    0.04154    0.00318   -0.02120
 59 Au    0.13001    0.01179    0.07574
 60 Au   -0.04202   -0.00762    0.23092
 61 Pd   -0.02226   -0.02464   -0.00799
 62 Pd    0.02805    0.02930    0.05089
 63 Pd   -0.00063   -0.01961    0.01062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683978   -0.006311    9.982688    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118467    2.458645    9.955524    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555303   -0.011820    9.982425    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964457    2.447965    9.964846    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.405969    3.282653   12.302582    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.983914    0.796552   12.280638    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.544929    3.308651   12.281128    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110400    0.782439   12.290544    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.535628    1.663346   14.652168    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961000    4.110829   14.647565    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.401493    1.665307   14.630460    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.826567    4.085174   14.630532    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230490    4.914699   16.942131    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819436    2.463076   16.944835    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.382167    4.901766   17.044156    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962570    2.478862   16.973104    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539830    4.932320    9.974944    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961938    7.369671   10.003877    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380640    4.930606    9.993443    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796852    7.364136   10.004431    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215346    8.157364   12.280853    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816534    5.744955   12.297825    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367986    8.170852   12.269339    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955476    5.768805   12.297915    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.388318    6.535809   14.620702    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792251    8.993230   14.621689    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208419    6.521789   14.620048    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.618650    8.992402   14.602921    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.397741    0.010051   17.070407    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624804    7.336104   16.980183    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.531539   -0.013628   17.077022    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.811006    7.352593   16.970109    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383400    0.000400   10.000979    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810469    2.455183    9.988593    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864179    0.000576   10.010112    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.266648    2.455933    9.985207    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.671670    3.296491   12.307034    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.248330    0.813636   12.297525    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212337    3.276569   12.316187    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.811828    0.813599   12.295250    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217554    1.673527   14.623242    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.611212    4.084789   14.642308    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.679781    1.664905   14.645148    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113600    4.105144   14.657102    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522694    4.918498   16.951251    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.105733    2.498225   16.968499    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694571    4.902668   16.961849    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268036    2.482813   16.940544    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214536    4.911610   10.005376    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629897    7.367697   10.007859    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699760    4.932468    9.989832    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.122302    7.369302   10.004598    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540755    8.181252   12.272325    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125867    5.768966   12.297920    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059004    8.182881   12.261700    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.613517    5.747983   12.301519    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.049587    6.514539   14.633589    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.481880    9.021492   14.616301    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540724    6.520680   14.621677    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.966106    9.024937   14.617782    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.687577    0.007026   17.049464    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.932014    7.362105   16.977316    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867054    0.014174   16.980727    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.139443    7.346872   16.977869    ( 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 17:06:07  -187.223701  -2.14
iter:   2 17:09:25  -199.804519  -1.87  -2.06
iter:   3 17:12:47  -184.753451  -2.32  -1.77
iter:   4 17:16:09  -184.118238  -3.12  -2.46
iter:   5 17:19:30  -184.076053  -3.66  -2.77
iter:   6 17:22:50  -184.034365c -3.91  -2.82
iter:   7 17:26:13  -184.031002c -4.65  -3.11
iter:   8 17:29:36  -184.024474c -4.57  -3.14
iter:   9 17:32:58  -184.022710c -5.02  -3.29
iter:  10 17:36:18  -184.022634c -5.38  -3.39
iter:  11 17:39:34  -184.024744c -5.62  -3.43
iter:  12 17:42:52  -184.020504c -5.29  -3.38
iter:  13 17:46:13  -184.020925c -5.59  -3.61
iter:  14 17:49:33  -184.020263c -6.05  -3.78
iter:  15 17:52:53  -184.020022c -6.37  -3.79
iter:  16 17:56:13  -184.019813c -6.16  -3.83
iter:  17 17:59:35  -184.022441c -5.91  -3.82
iter:  18 18:02:55  -184.019492c -6.05  -3.66
iter:  19 18:06:14  -184.019597c -6.57  -4.12c
iter:  20 18:09:34  -184.019520c -7.02  -4.29c
iter:  21 18:12:59  -184.019587c -7.15  -4.34c
iter:  22 18:16:19  -184.019611c -7.25  -4.44c
iter:  23 18:19:36  -184.019924c -7.10  -4.51c
iter:  24 18:22:53  -184.019644c -7.56c -4.30c

Converged after 24 iterations.

Dipole moment: (-28.983502, 0.929321, -0.058541) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -319.899758
Potential:      +50.992583
External:        +0.000000
XC:             +90.958717
Entropy (-ST):   -3.426126
Local:           -4.358123
--------------------------
Free energy:   -185.732707
Extrapolated:  -184.019644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44345    1.43776
  0   476     -0.43458    1.40123
  0   477     -0.41498    1.31589
  0   478     -0.40840    1.28601

  1   475     -0.38475    1.17415
  1   476     -0.36538    1.07893
  1   477     -0.34411    0.97273
  1   478     -0.33301    0.91744


Fermi level: -0.34956

No gap

Forces in eV/Ang:
  0 Pd   -0.01193    0.01764   -0.07425
  1 Pd   -0.02255   -0.00557   -0.06768
  2 Pd   -0.00146   -0.00390   -0.07214
  3 Pd    0.01703    0.01153   -0.07547
  4 Au   -0.07165    0.00392    0.00169
  5 Pd   -0.01622    0.01775    0.01185
  6 Au    0.03433    0.00865   -0.02324
  7 Au   -0.00654   -0.01160   -0.02804
  8 Au    0.02847   -0.05002    0.06100
  9 Pd    0.03653   -0.04978    0.00609
 10 Pd   -0.03572   -0.02776    0.04496
 11 Pd   -0.07591    0.01586    0.02912
 12 Pd   -0.00788    0.01437    0.05073
 13 Pd    0.00540    0.00158    0.01910
 14 Au    0.00991    0.00415    0.16266
 15 Pd   -0.00697   -0.02001    0.03780
 16 Pd    0.00633    0.01275   -0.09218
 17 Pd   -0.00224   -0.00425   -0.14053
 18 Pd   -0.00647    0.00295   -0.05532
 19 Pd   -0.00240   -0.00172   -0.11069
 20 Pd   -0.01049    0.07020    0.04199
 21 Pd   -0.02906   -0.02662    0.00303
 22 Pd    0.01788    0.03666    0.02059
 23 Pd    0.00276   -0.05951   -0.02310
 24 Au    0.01907    0.01399    0.06984
 25 Pd    0.03607    0.01385    0.09037
 26 Pd    0.00460    0.05231   -0.00476
 27 Au   -0.05125    0.03220    0.09928
 28 Au   -0.00967   -0.02895    0.13526
 29 Pd    0.02453    0.00427    0.02123
 30 Au    0.00302    0.00976    0.14723
 31 Pd   -0.01718   -0.00668    0.01658
 32 Pd    0.03411    0.00530   -0.08960
 33 Pd    0.00544    0.00821   -0.07417
 34 Pd   -0.01154   -0.01018   -0.09383
 35 Pd    0.00714    0.01273   -0.05181
 36 Au    0.01124    0.00275   -0.04166
 37 Pd    0.04404    0.00712   -0.00882
 38 Pd    0.02292    0.01729   -0.03342
 39 Pd   -0.02865   -0.00455    0.01130
 40 Pd   -0.01256   -0.07940   -0.02525
 41 Pd    0.04249    0.02389   -0.05895
 42 Pd    0.02354   -0.03424    0.03653
 43 Pd    0.00043   -0.01827   -0.05526
 44 Pd    0.00075   -0.00604    0.03480
 45 Pd   -0.00961   -0.01758    0.05973
 46 Pd   -0.02249    0.01044    0.05958
 47 Pd   -0.00195    0.00311    0.03710
 48 Pd    0.00651   -0.02929   -0.04791
 49 Pd    0.00659   -0.01602   -0.10495
 50 Pd   -0.00154    0.01076   -0.04058
 51 Pd    0.00345    0.00473   -0.12902
 52 Pd   -0.00099    0.03216    0.05743
 53 Pd   -0.00794   -0.03378   -0.01692
 54 Pd   -0.00870    0.02154    0.02518
 55 Pd    0.03901   -0.04335    0.00259
 56 Au   -0.00224    0.02386    0.01784
 57 Au    0.02809   -0.00764    0.06630
 58 Pd   -0.00819    0.07245   -0.02731
 59 Au   -0.02163   -0.01460    0.03882
 60 Au    0.01861    0.00646    0.13446
 61 Pd    0.00229   -0.00373   -0.00483
 62 Pd   -0.00586    0.00242   -0.00276
 63 Pd   -0.01965    0.00694   -0.00120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.677193   -0.004831    9.965599    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114062    2.458244    9.938148    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.558702   -0.015274    9.965927    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968849    2.447902    9.945899    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.399637    3.287612   12.296968    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984204    0.798713   12.276038    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.546178    3.310694   12.270172    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.108896    0.783174   12.283912    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.537745    1.654553   14.662333    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971417    4.110293   14.651615    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.398895    1.661076   14.639545    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.819366    4.089878   14.636578    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231551    4.916693   16.947460    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.825727    2.465468   16.946633    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385831    4.902005   17.086747    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962539    2.478579   16.984521    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540737    4.938475    9.953599    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962379    7.368562    9.982417    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380345    4.933894    9.984990    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797183    7.362172    9.988174    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213717    8.157954   12.275969    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.815590    5.741435   12.293003    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366512    8.170343   12.261223    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958212    5.766920   12.290336    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.391022    6.530581   14.633951    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795160    8.995945   14.637748    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208688    6.520771   14.617737    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.614698    8.996736   14.621195    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.396969    0.004607   17.111258    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628575    7.331777   16.987216    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.533595   -0.014801   17.123558    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809400    7.346579   16.975465    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390833    0.001815    9.985319    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.814400    2.456182    9.974809    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862043   -0.000926    9.997236    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.264050    2.457532    9.973754    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.674293    3.298677   12.298325    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.248311    0.814467   12.291639    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214291    3.279704   12.308972    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.811403    0.811770   12.291387    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217093    1.667857   14.617794    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.612429    4.087184   14.635122    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.681060    1.662874   14.652050    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110957    4.101832   14.649364    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520132    4.918907   16.958229    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.100466    2.503279   16.982821    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688582    4.901536   16.975478    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.264213    2.488532   16.944696    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215284    4.906021    9.999604    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629396    7.363947    9.992821    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699256    4.937943    9.981524    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123294    7.369397    9.984630    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540818    8.183552   12.270881    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123329    5.770642   12.291384    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060974    8.181829   12.256483    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615479    5.745404   12.298852    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.047724    6.517732   14.635997    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.478359    9.020289   14.626977    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541486    6.527035   14.615677    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.969569    9.025106   14.624515    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.686651    0.008382   17.088957    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.928355    7.359404   16.979364    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867716    0.017370   16.985964    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.138826    7.344111   16.981272    ( 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 18:27:46  -186.602245  -2.22
iter:   2 18:31:06  -192.968206  -1.98  -2.09
iter:   3 18:34:24  -185.391825  -2.39  -1.89
iter:   4 18:37:42  -184.137185  -3.40  -2.32
iter:   5 18:41:00  -184.094563  -3.91  -2.84
iter:   6 18:44:18  -184.075558c -4.08  -2.93
iter:   7 18:47:38  -184.066473c -4.62  -3.07
iter:   8 18:50:56  -184.063231c -4.64  -3.21
iter:   9 18:54:12  -184.061111c -5.13  -3.31
iter:  10 18:57:30  -184.061535c -5.54  -3.41
iter:  11 19:00:49  -184.060598c -5.44  -3.45
iter:  12 19:04:10  -184.059886c -5.58  -3.59
iter:  13 19:07:28  -184.058836c -5.88  -3.75
iter:  14 19:10:46  -184.059126c -6.13  -3.85
iter:  15 19:14:06  -184.058067c -6.34  -3.98
iter:  16 19:17:26  -184.057775c -6.13  -3.91
iter:  17 19:20:43  -184.057693c -6.61  -4.21c
iter:  18 19:23:59  -184.057754c -7.00  -4.20c
iter:  19 19:27:14  -184.057773c -7.32  -4.37c
iter:  20 19:30:29  -184.058090c -6.86  -4.43c
iter:  21 19:33:45  -184.057960c -7.54c -4.56c

Converged after 21 iterations.

Dipole moment: (-28.855325, 1.265272, -0.064236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -330.706702
Potential:      +59.937035
External:        +0.000000
XC:             +92.822821
Entropy (-ST):   -3.420114
Local:           -4.401057
--------------------------
Free energy:   -185.768017
Extrapolated:  -184.057960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44892    1.43637
  0   476     -0.43910    1.39579
  0   477     -0.41942    1.30970
  0   478     -0.41609    1.29459

  1   475     -0.39070    1.17481
  1   476     -0.37086    1.07727
  1   477     -0.34955    0.97087
  1   478     -0.33809    0.91380


Fermi level: -0.35538

No gap

Forces in eV/Ang:
  0 Pd    0.02441    0.01077   -0.01531
  1 Pd    0.00586   -0.00243   -0.01875
  2 Pd   -0.01595    0.01466   -0.00653
  3 Pd   -0.00611    0.01277   -0.01709
  4 Au   -0.00224   -0.07357    0.01043
  5 Pd   -0.02406   -0.01298    0.01765
  6 Au    0.02204   -0.01533   -0.00808
  7 Au    0.01212   -0.02660   -0.01561
  8 Au   -0.00098    0.02981    0.04559
  9 Pd   -0.05368   -0.05980    0.03820
 10 Pd   -0.01423   -0.01857    0.02164
 11 Pd   -0.02793   -0.04539    0.01527
 12 Pd   -0.01544    0.00960    0.01811
 13 Pd   -0.04353   -0.02271    0.00682
 14 Au   -0.02904   -0.01594    0.05026
 15 Pd   -0.00421   -0.01944    0.01148
 16 Pd   -0.00180   -0.02611   -0.02255
 17 Pd   -0.01028    0.01298   -0.06386
 18 Pd   -0.00354   -0.01589   -0.05158
 19 Pd   -0.00051    0.01248   -0.05119
 20 Pd    0.00559    0.08219    0.05992
 21 Pd   -0.02780    0.02153    0.02151
 22 Pd    0.03492    0.03102    0.05538
 23 Pd   -0.02234   -0.01452   -0.00247
 24 Au   -0.00327    0.05866   -0.00060
 25 Pd    0.00372    0.00828    0.05726
 26 Pd    0.00521    0.07862    0.00028
 27 Au   -0.02696    0.00866    0.03814
 28 Au    0.00714    0.00591    0.03934
 29 Pd   -0.00799    0.03260    0.01371
 30 Au   -0.02198    0.01241    0.05023
 31 Pd    0.00408    0.04838    0.02153
 32 Pd   -0.00555   -0.00331   -0.02909
 33 Pd   -0.02536    0.00694   -0.01567
 34 Pd    0.00276   -0.00999   -0.05179
 35 Pd    0.02940    0.00309   -0.02664
 36 Au    0.00779   -0.04524   -0.03767
 37 Pd    0.05518   -0.00073   -0.00014
 38 Pd   -0.02276   -0.01823    0.00350
 39 Pd   -0.04653    0.02264    0.01884
 40 Pd   -0.01717   -0.02467   -0.01373
 41 Pd    0.02144   -0.00782   -0.01309
 42 Pd    0.02587   -0.04086    0.03163
 43 Pd    0.05155    0.00111    0.01243
 44 Pd    0.01202   -0.01889   -0.03680
 45 Pd    0.02100   -0.04755    0.00006
 46 Pd    0.01574    0.01611   -0.02633
 47 Pd    0.02011   -0.03010   -0.00151
 48 Pd    0.00366    0.00537   -0.04300
 49 Pd    0.00940    0.00638   -0.04283
 50 Pd    0.00796   -0.01537   -0.03290
 51 Pd    0.00404    0.01330   -0.05573
 52 Pd    0.00783    0.01919    0.01689
 53 Pd    0.02982   -0.02819   -0.02779
 54 Pd   -0.04714    0.04905    0.03325
 55 Pd    0.02334    0.00359   -0.01500
 56 Au    0.01478   -0.00526    0.01236
 57 Au    0.01930    0.02031    0.03802
 58 Pd   -0.00741    0.00160   -0.01090
 59 Au    0.00437   -0.00668    0.02668
 60 Au    0.02465   -0.00000    0.02050
 61 Pd    0.01813    0.01121   -0.00473
 62 Pd   -0.00995   -0.01068   -0.01899
 63 Pd   -0.01606    0.01413   -0.00787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.677440   -0.003494    9.958481    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113619    2.458013    9.930963    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.558378   -0.014922    9.960154    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969500    2.449038    9.938115    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.399112    3.281009   12.295137    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.981528    0.798077   12.275874    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.547254    3.308311   12.265090    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110294    0.782402   12.280593    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.537206    1.655184   14.669730    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968713    4.105216   14.658062    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.396980    1.656946   14.645109    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.815282    4.086460   14.640480    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230239    4.918200   16.950012    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.823019    2.463810   16.947553    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.383655    4.900344   17.105672    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962311    2.476516   16.989823    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540658    4.937588    9.944364    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961392    7.369866    9.970104    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380027    4.933199    9.977108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797461    7.362905    9.978721    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214076    8.165191   12.278914    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812702    5.743297   12.293151    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369113    8.172207   12.263406    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957060    5.766618   12.287473    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.390642    6.534342   14.638037    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795191    8.998395   14.649473    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209437    6.527643   14.617125    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.612785    8.999058   14.632000    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.397286    0.003486   17.128593    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628629    7.334165   16.990881    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.532227   -0.014141   17.144808    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809508    7.350019   16.979731    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392324    0.001922    9.977735    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.812809    2.457216    9.969514    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861834   -0.002470    9.988508    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.266239    2.458131    9.967179    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.677286    3.293461   12.291233    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.253566    0.814622   12.289197    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211221    3.278233   12.307117    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806632    0.813966   12.291344    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.215386    1.665208   14.614696    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.613863    4.086508   14.632570    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.684361    1.657779   14.657524    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116009    4.100757   14.648888    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520595    4.917059   16.955652    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.100980    2.500186   16.987221    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688565    4.902586   16.976374    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.265020    2.487226   16.945007    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215794    4.905241    9.993564    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629956    7.363613    9.984680    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700133    4.938105    9.975228    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124151    7.370915    9.973484    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541874    8.185627   12.269866    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125831    5.769142   12.285584    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056635    8.186193   12.257685    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.617771    5.746615   12.295664    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.048657    6.518886   14.637880    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.476294    9.022190   14.634690    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541551    6.527573   14.612781    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.973477    9.024819   14.630098    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.688453    0.008550   17.103880    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.929134    7.359720   16.979413    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867191    0.017368   16.985971    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137065    7.344594   16.981518    ( 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 19:38:38  -184.732052  -2.76
iter:   2 19:41:54  -184.362317  -2.77  -2.40
iter:   3 19:45:14  -184.418219c -3.53  -2.69
iter:   4 19:48:33  -184.094346c -3.99  -2.50
iter:   5 19:51:51  -184.079007c -4.79  -3.05
iter:   6 19:55:07  -184.074112c -4.77  -3.27
iter:   7 19:58:22  -184.072702c -5.13  -3.43
iter:   8 20:01:38  -184.071709c -5.40  -3.55
iter:   9 20:04:57  -184.071885c -6.05  -3.64
iter:  10 20:08:20  -184.073038c -5.63  -3.68
iter:  11 20:11:47  -184.071785c -5.90  -3.73
iter:  12 20:15:09  -184.071633c -6.26  -3.74
iter:  13 20:18:28  -184.071691c -6.71  -4.05c
iter:  14 20:21:45  -184.071266c -6.71  -4.10c
iter:  15 20:25:00  -184.071295c -6.70  -4.21c
iter:  16 20:28:16  -184.071220c -6.99  -4.35c
iter:  17 20:31:37  -184.071060c -7.26  -4.37c
iter:  18 20:34:55  -184.071160c -7.44c -4.44c

Converged after 18 iterations.

Dipole moment: (-28.851901, 1.403625, -0.063862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -336.800427
Potential:      +65.109607
External:        +0.000000
XC:             +93.732118
Entropy (-ST):   -3.416271
Local:           -4.404323
--------------------------
Free energy:   -185.779295
Extrapolated:  -184.071160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45212    1.43864
  0   476     -0.44180    1.39603
  0   477     -0.42195    1.30921
  0   478     -0.41870    1.29444

  1   475     -0.39312    1.17375
  1   476     -0.37318    1.07566
  1   477     -0.35169    0.96840
  1   478     -0.34069    0.91359


Fermi level: -0.35802

No gap

Forces in eV/Ang:
  0 Pd    0.02175   -0.00307   -0.00196
  1 Pd    0.01735   -0.00502   -0.03295
  2 Pd   -0.00762    0.00973   -0.00349
  3 Pd   -0.00892    0.00157   -0.01422
  4 Au   -0.01521   -0.00869    0.02159
  5 Pd   -0.02131   -0.01712    0.01427
  6 Au    0.02982   -0.00277    0.00840
  7 Au    0.01452   -0.02565    0.01116
  8 Au   -0.00325    0.00390    0.00879
  9 Pd   -0.00447   -0.01306    0.00118
 10 Pd   -0.01981   -0.00814    0.01473
 11 Pd   -0.02157    0.00035    0.00901
 12 Pd   -0.01509    0.00031   -0.00716
 13 Pd   -0.02427   -0.01405    0.00985
 14 Au   -0.01431    0.00461   -0.00945
 15 Pd    0.00060   -0.02045    0.02802
 16 Pd    0.00234   -0.01764   -0.00869
 17 Pd    0.00149    0.00942   -0.01129
 18 Pd    0.00001   -0.00599   -0.01952
 19 Pd   -0.00038    0.00911   -0.00416
 20 Pd    0.00406    0.03215    0.02332
 21 Pd   -0.01720    0.01123    0.00617
 22 Pd    0.01663    0.01263    0.01066
 23 Pd    0.00010   -0.01577   -0.01193
 24 Au    0.00191   -0.02298   -0.00820
 25 Pd    0.01637    0.02668    0.03436
 26 Pd   -0.00515    0.01900   -0.00234
 27 Au   -0.01800    0.01859    0.01946
 28 Au    0.00083    0.01151    0.01798
 29 Pd   -0.01009    0.01708    0.02314
 30 Au   -0.00216    0.01487    0.01663
 31 Pd   -0.00088    0.01600    0.02670
 32 Pd   -0.01363   -0.00358   -0.00511
 33 Pd   -0.00800   -0.00173   -0.01298
 34 Pd    0.00330    0.00608   -0.01273
 35 Pd    0.00423   -0.00364   -0.02248
 36 Au   -0.02000   -0.00465    0.01385
 37 Pd    0.00777   -0.01808   -0.00272
 38 Pd    0.00915    0.00072   -0.00256
 39 Pd   -0.00161   -0.02530   -0.00207
 40 Pd    0.00746   -0.00883   -0.01087
 41 Pd    0.01630   -0.00903   -0.02405
 42 Pd    0.00967   -0.00619    0.00583
 43 Pd    0.00184    0.00445   -0.01366
 44 Pd    0.00505   -0.00077   -0.01605
 45 Pd    0.00754   -0.02184    0.01061
 46 Pd    0.01317    0.00183   -0.03274
 47 Pd    0.00776   -0.01770   -0.01063
 48 Pd   -0.00147    0.01442   -0.01678
 49 Pd    0.00557    0.01249   -0.00761
 50 Pd    0.00484   -0.00731   -0.02668
 51 Pd   -0.00377    0.01254   -0.00793
 52 Pd   -0.00706    0.02582    0.00217
 53 Pd    0.00932   -0.00336   -0.02625
 54 Pd   -0.00870    0.02440    0.01210
 55 Pd    0.01130   -0.00443   -0.01567
 56 Au    0.01295   -0.02388   -0.02649
 57 Au    0.03574    0.00570   -0.01653
 58 Pd   -0.00598    0.00385   -0.01999
 59 Au   -0.03585    0.01307   -0.00793
 60 Au   -0.00188    0.00179    0.00055
 61 Pd    0.00681   -0.00031    0.01478
 62 Pd    0.00162   -0.00552   -0.00127
 63 Pd    0.00187    0.00066    0.01064

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.394    50.394   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    271.281   271.281   1.0% |
Hamiltonian:                                31.658     0.146   0.0% |
 Atomic:                                     5.200     3.416   0.0% |
  XC Correction:                             1.784     1.784   0.0% |
 Calculate atomic Hamiltonians:             20.351    20.351   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.102     0.102   0.0% |
 XC 3D grid:                                 5.832     5.832   0.0% |
LCAO initialization:                       284.189     0.482   0.0% |
 LCAO eigensolver:                          11.477     0.003   0.0% |
  Calculate projections:                     0.226     0.226   0.0% |
  DenseAtomicCorrection:                     0.165     0.165   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.479     1.479   0.0% |
  Potential matrix:                          9.517     9.517   0.0% |
  Sum over cells:                            0.072     0.072   0.0% |
 LCAO to grid:                             269.014   269.014   1.0% |
 Set positions (LCAO WFS):                   3.217     0.700   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.790     1.790   0.0% |
  ST tci:                                    0.577     0.577   0.0% |
  mktci:                                     0.144     0.144   0.0% |
PWDescriptor:                                0.740     0.740   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                               26004.011  1134.777   4.2% |-|
 Davidson:                               22467.381  4963.385  18.6% |------|
  Apply H:                                1675.279  1641.602   6.1% |-|
   HMM T:                                   33.676    33.676   0.1% |
  Subspace diag:                          3674.279     0.043   0.0% |
   calc_h_matrix:                         2455.689   716.705   2.7% ||
    Apply H:                              1738.984  1701.270   6.4% |--|
     HMM T:                                 37.714    37.714   0.1% |
   diagonalize:                             62.318    62.318   0.2% |
   rotate_psi:                            1156.230  1156.230   4.3% |-|
  calc. matrices:                         7829.437  4571.069  17.1% |------|
   Apply H:                               3258.368  3192.882  11.9% |----|
    HMM T:                                  65.486    65.486   0.2% |
  diagonalize:                            1970.725  1970.725   7.4% |--|
  rotate_psi:                             2354.277  2354.277   8.8% |---|
 Density:                                 1485.349     0.009   0.0% |
  Atomic density matrices:                   3.573     3.573   0.0% |
  Mix:                                     557.543   557.543   2.1% ||
  Multipole moments:                         0.197     0.197   0.0% |
  Pseudo density:                          924.027   924.019   3.5% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              834.863     3.309   0.0% |
  Atomic:                                  194.596   151.379   0.6% |
   XC Correction:                           43.217    43.217   0.2% |
  Calculate atomic Hamiltonians:           486.487   486.487   1.8% ||
  Communicate:                               0.702     0.702   0.0% |
  Poisson:                                   2.156     2.156   0.0% |
  XC 3D grid:                              147.613   147.613   0.6% |
 Orthonormalize:                            81.641     0.003   0.0% |
  calc_s_matrix:                            13.435    13.435   0.1% |
  inverse-cholesky:                          1.063     1.063   0.0% |
  projections:                              44.657    44.657   0.2% |
  rotate_psi_s:                             22.483    22.483   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      92.341    92.341   0.3% |
-------------------------------------------------------------------
Total:                                             26734.678 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:35:50 2023
