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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 12:33:28 2023
Arch:   x86_64
Pid:    75804
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: 253.55 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     Pd     Pd               
                 Pd     Pd    Au     PAu    Pd     Pd       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Au     Au     Au     Pd           
               Au    PPd    PPd    PPd    Au                
                                                            
                Au    PPd    PPd    PAu    Pd               
           Pd    PAu    PPd    PPd    Au                    
                                                            
            Pd     Au     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 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 Au     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 Au    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 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     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 Pd    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 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     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 Au     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 Au    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 Pd    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 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 Au    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 Pd     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 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     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 12:41:11  -233.397512
iter:   2 12:43:54  -216.919694  -1.33  -1.20
iter:   3 12:46:37  -214.962651  -1.29  -1.27
iter:   4 12:49:13  -226.473997  -0.85  -1.31
iter:   5 12:51:44  -197.344709  -0.98  -1.38
iter:   6 12:54:26  -186.510472  -1.88  -1.74
iter:   7 12:57:11  -182.803491  -2.06  -1.81
iter:   8 12:59:46  -182.006790  -2.48  -1.85
iter:   9 13:02:30  -180.698829  -2.02  -1.93
iter:  10 13:05:20  -181.257907  -2.66  -2.09
iter:  11 13:08:11  -181.026765  -3.00  -2.10
iter:  12 13:10:41  -180.476151  -3.21  -2.14
iter:  13 13:13:28  -180.347359  -3.36  -2.24
iter:  14 13:16:17  -180.277740c -3.21  -2.35
iter:  15 13:18:55  -180.191764c -3.50  -2.43
iter:  16 13:21:36  -180.225228c -3.85  -2.58
iter:  17 13:24:23  -180.260410c -3.84  -2.61
iter:  18 13:27:09  -180.122829c -3.85  -2.58
iter:  19 13:29:56  -180.103629c -3.74  -2.84
iter:  20 13:32:42  -180.094819c -4.56  -3.04
iter:  21 13:35:30  -180.092701c -4.91  -3.15
iter:  22 13:38:18  -180.092966c -4.89  -3.18
iter:  23 13:41:07  -180.100412c -4.96  -3.24
iter:  24 13:43:53  -180.089217c -5.06  -3.11
iter:  25 13:46:41  -180.088758c -5.60  -3.34
iter:  26 13:49:29  -180.089519c -5.32  -3.41
iter:  27 13:52:16  -180.088580c -5.78  -3.56
iter:  28 13:55:04  -180.089338c -5.91  -3.62
iter:  29 13:57:53  -180.089445c -6.04  -3.69
iter:  30 14:00:41  -180.089071c -6.25  -3.63
iter:  31 14:03:26  -180.089112c -6.51  -3.80
iter:  32 14:06:10  -180.089128c -6.18  -3.91
iter:  33 14:09:00  -180.088723c -6.29  -4.06c
iter:  34 14:11:48  -180.088824c -6.68  -4.18c
iter:  35 14:14:37  -180.088606c -6.92  -4.29c
iter:  36 14:17:28  -180.088633c -7.20  -4.23c
iter:  37 14:20:18  -180.088515c -7.50c -4.40c

Converged after 37 iterations.

Dipole moment: (-26.543413, 0.331359, 0.058807) |e|*Ang

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

Kinetic:       -292.169349
Potential:      +27.836553
External:        +0.000000
XC:             +90.448830
Entropy (-ST):   -3.452411
Local:           -4.478344
--------------------------
Free energy:   -181.814721
Extrapolated:  -180.088515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50063    1.44912
  0   470     -0.48387    1.37978
  0   471     -0.47252    1.33021
  0   472     -0.46300    1.28715

  1   469     -0.44277    1.19193
  1   470     -0.42667    1.11331
  1   471     -0.39628    0.96191
  1   472     -0.39191    0.94010


Fermi level: -0.40391

No gap

Forces in eV/Ang:
  0 Pd   -0.15134   -0.05463   -0.24741
  1 Au    0.10153    0.06701   -0.79866
  2 Pd    0.17997   -0.06572   -0.20022
  3 Pd    0.17836    0.01139    0.07822
  4 Pd   -0.18213   -0.01728    0.12767
  5 Pd    0.28785    0.13846    0.07157
  6 Pd    0.36251    0.20632    0.13559
  7 Au    0.26047   -0.04226   -0.00060
  8 Pd    0.42323    0.01593   -0.03524
  9 Pd    0.14499    0.10080    0.13004
 10 Pd   -0.01274    0.04855   -0.03303
 11 Pd   -0.33519    0.03377    0.18273
 12 Au   -0.09583   -0.01499    0.23897
 13 Pd   -0.02056   -0.14921   -0.22488
 14 Pd    0.10697   -0.05501   -0.22283
 15 Pd    0.08653    0.11739    0.05154
 16 Pd   -0.00054   -0.11550   -0.16571
 17 Pd   -0.16776   -0.01787    0.03711
 18 Pd   -0.07878    0.00605   -0.22725
 19 Au    0.24996    0.01365    0.01164
 20 Pd   -0.39853   -0.08693    0.24812
 21 Au   -0.00742   -0.28481   -0.25890
 22 Pd    0.01023   -0.32912    0.10081
 23 Pd    0.06594   -0.40271    0.34599
 24 Pd    0.25317   -0.20615    0.42224
 25 Pd   -0.13560    0.05031    0.18867
 26 Pd    0.10193    0.06496    0.11893
 27 Pd    0.00047    0.05046   -0.11205
 28 Pd    0.05738    0.11042   -0.11609
 29 Pd    0.08505   -0.12562   -0.05602
 30 Pd   -0.04451    0.14990   -0.18290
 31 Pd   -0.01100    0.02622    0.09242
 32 Pd   -0.16251   -0.16582   -0.05783
 33 Pd   -0.01876    0.09051   -0.06594
 34 Pd   -0.07203   -0.21587   -0.27449
 35 Au    0.09445    0.22123    0.02549
 36 Pd   -0.27559    0.03856   -0.23446
 37 Au   -0.36546   -0.40319    0.16607
 38 Pd   -0.19950    0.02456    0.05989
 39 Pd   -0.32938    0.08247    0.13051
 40 Pd   -0.04329    0.10256    0.24445
 41 Au   -0.14109    0.04480    0.21458
 42 Pd    0.23614    0.35364   -0.02571
 43 Pd    0.02521    0.10298   -0.21105
 44 Au    0.14540    0.08123    0.61836
 45 Pd    0.10412    0.13326   -0.02114
 46 Pd   -0.19077   -0.03326    0.09940
 47 Au   -0.14018    0.07419   -0.84029
 48 Pd    0.15612    0.15949   -0.20917
 49 Pd    0.17144    0.18434   -0.25049
 50 Pd   -0.07423   -0.05148   -0.03714
 51 Au   -0.35413   -0.05883   -0.20915
 52 Pd    0.17331    0.02830    0.07076
 53 Pd    0.08546    0.14620    0.06117
 54 Au    0.28354    0.32143    0.22510
 55 Pd    0.09790    0.04737    0.12806
 56 Pd   -0.26821    0.04929    0.10224
 57 Pd   -0.04398   -0.27430    0.14523
 58 Au   -0.12429   -0.11049    0.43857
 59 Pd    0.01813   -0.20045    0.18439
 60 Pd   -0.03451   -0.02914   -0.11418
 61 Pd   -0.09896    0.03953    0.04721
 62 Pd    0.01992   -0.02522   -0.11579

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687138   -0.005463    9.975259    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.131189    2.464073    9.920134    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.557798   -0.006572    9.979978    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976401    2.458511   10.007822    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359116    3.274768   12.329600    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987350    0.832970   12.323989    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.576051    3.297129   12.330392    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.147083    0.814898   12.316772    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.582124    1.639841   14.630141    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973064    4.105700   14.646669    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376055    1.643103   14.630362    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.762575    4.098997   14.651938    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.205275    4.913245   16.974394    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794038    2.442451   16.928010    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.969262    2.451871   16.928214    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548453    4.926483   10.005154    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958511    7.360567    9.983429    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.360553    4.912957   10.003711    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.788216    7.372721    9.977275    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.239854    8.192605   12.317997    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.756240    5.725175   12.341645    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.376588    8.162759   12.290942    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959588    5.700956   12.326913    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.383923    6.512721   14.668264    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.821411    8.989749   14.675890    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.201298    6.558023   14.652532    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.643815    9.016860   14.645558    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377376    0.005046   16.939293    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639361    7.383158   16.938888    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.548305   -0.012562   16.944896    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.791642    7.387107   16.932207    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376230    0.002622   10.009242    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.779843    2.440790    9.994217    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.862867    0.009051    9.993406    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.276304    2.435785    9.972551    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.711717    3.298619   12.319382    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.255948    0.822980   12.293387    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.178313    3.236177   12.333439    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.776143    0.821580   12.322822    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.181920    1.646495   14.646716    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.629294    4.105876   14.658110    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.688163    1.642728   14.655123    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.144650    4.130984   14.631094    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.542321    4.925042   16.929392    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.135576    2.465495   17.012334    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.712684    4.928070   16.948383    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.264430    2.454046   16.960438    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.200840    4.922164    9.915971    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.649235    7.388065    9.979083    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.719416    4.933178    9.974951    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.113613    7.366969    9.996286    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.504388    8.185357   12.295918    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.138367    5.736698   12.323908    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.060933    8.205860   12.322949    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.661977    5.766011   12.339342    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062177    6.557729   14.646471    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.444331    9.015293   14.643889    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.535403    6.525562   14.648188    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.946136    8.999315   14.677522    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704084   -0.020045   16.968937    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955114    7.369202   16.939080    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.854847    0.003953   16.955219    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.123028    7.369594   16.938919    ( 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 14:24:53  -200.335250  -1.26
iter:   2 14:27:51  -241.505462  -1.09  -1.68
iter:   3 14:30:47  -184.662368  -1.67  -1.44
iter:   4 14:33:45  -181.575088  -2.37  -2.07
iter:   5 14:36:42  -180.980445  -2.80  -2.29
iter:   6 14:39:40  -180.763306  -2.92  -2.38
iter:   7 14:42:36  -180.591661c -3.50  -2.48
iter:   8 14:45:36  -180.529696c -3.68  -2.62
iter:   9 14:48:33  -180.512401c -3.82  -2.75
iter:  10 14:51:30  -180.492437c -4.22  -2.83
iter:  11 14:54:27  -180.491002c -4.63  -2.96
iter:  12 14:57:22  -180.483581c -4.78  -3.00
iter:  13 15:00:17  -180.485821c -4.76  -3.08
iter:  14 15:03:14  -180.480364c -4.79  -3.12
iter:  15 15:06:09  -180.478177c -5.13  -3.19
iter:  16 15:09:03  -180.477899c -5.16  -3.27
iter:  17 15:12:02  -180.476798c -5.49  -3.28
iter:  18 15:15:01  -180.476519c -5.38  -3.37
iter:  19 15:17:56  -180.475099c -5.41  -3.38
iter:  20 15:20:48  -180.475341c -5.58  -3.55
iter:  21 15:23:42  -180.474103c -5.75  -3.50
iter:  22 15:26:36  -180.473991c -5.90  -3.69
iter:  23 15:29:28  -180.475106c -5.62  -3.72
iter:  24 15:32:21  -180.473812c -6.08  -3.74
iter:  25 15:35:10  -180.473951c -6.53  -3.95
iter:  26 15:38:31  -180.473922c -6.76  -4.00
iter:  27 15:41:25  -180.474094c -6.92  -4.05c
iter:  28 15:44:48  -180.474094c -6.83  -4.07c
iter:  29 15:48:01  -180.474355c -6.91  -4.15c
iter:  30 15:51:19  -180.474190c -7.03  -4.19c
iter:  31 15:54:25  -180.474314c -7.06  -4.19c
iter:  32 15:57:24  -180.474330c -7.23  -4.39c
iter:  33 16:00:22  -180.474387c -7.33  -4.42c
iter:  34 16:03:24  -180.474348c -7.75c -4.51c

Converged after 34 iterations.

Dipole moment: (-23.120324, 1.563929, 0.071491) |e|*Ang

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

Kinetic:       -308.763976
Potential:      +41.929123
External:        +0.000000
XC:             +92.561793
Entropy (-ST):   -3.461238
Local:           -4.470669
--------------------------
Free energy:   -182.204967
Extrapolated:  -180.474348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50563    1.44897
  0   470     -0.48632    1.36867
  0   471     -0.47867    1.33517
  0   472     -0.46900    1.29156

  1   469     -0.44802    1.19294
  1   470     -0.43526    1.13080
  1   471     -0.41000    1.00527
  1   472     -0.39515    0.93111


Fermi level: -0.40895

No gap

Forces in eV/Ang:
  0 Pd   -0.00630    0.00145   -0.09342
  1 Au    0.04184    0.00700   -0.30457
  2 Pd    0.05597    0.00109   -0.08073
  3 Pd    0.03222    0.00407    0.04469
  4 Pd   -0.02620   -0.01278    0.05779
  5 Pd    0.07071    0.02501   -0.00377
  6 Pd   -0.01163   -0.03505   -0.04159
  7 Au   -0.00813    0.07686   -0.04280
  8 Pd    0.00924    0.07389    0.03291
  9 Pd    0.08506    0.02036    0.17495
 10 Pd    0.00502    0.04134   -0.02699
 11 Pd   -0.08993    0.02403    0.17562
 12 Au   -0.06283    0.01815    0.17504
 13 Pd   -0.04122   -0.06984   -0.07561
 14 Pd    0.05665   -0.01871   -0.11604
 15 Pd    0.01973    0.03075    0.02378
 16 Pd   -0.04889   -0.06132   -0.09000
 17 Pd   -0.04036   -0.02476    0.04115
 18 Pd    0.03168   -0.01160   -0.10469
 19 Au    0.01293   -0.00292   -0.03452
 20 Pd    0.09555   -0.13470    0.00517
 21 Au   -0.10295    0.02278    0.10966
 22 Pd   -0.03970    0.00794    0.10453
 23 Pd   -0.06274   -0.09144    0.18978
 24 Pd   -0.02264   -0.00285   -0.01993
 25 Pd   -0.01650   -0.07200    0.05025
 26 Pd    0.05045    0.00951   -0.00004
 27 Pd    0.00410    0.03286   -0.02223
 28 Pd    0.03241    0.03161   -0.05333
 29 Pd    0.04984    0.01422    0.02867
 30 Pd   -0.01829    0.02306    0.02955
 31 Pd    0.01024   -0.00883    0.03312
 32 Pd   -0.05764   -0.02597   -0.02295
 33 Pd   -0.05834    0.00182   -0.08254
 34 Pd   -0.01715    0.03675   -0.09127
 35 Au    0.04099   -0.03016   -0.13075
 36 Pd    0.04515   -0.10613    0.02879
 37 Au   -0.01035    0.22924   -0.10726
 38 Pd   -0.11009   -0.06145    0.03911
 39 Pd   -0.09484   -0.03043    0.05797
 40 Pd   -0.08074    0.06215    0.06866
 41 Au    0.08626    0.01760    0.06466
 42 Pd    0.06186   -0.07313    0.04710
 43 Pd    0.05298    0.01748   -0.05198
 44 Au    0.04532    0.00671    0.24023
 45 Pd    0.03262    0.02821    0.00243
 46 Pd   -0.04593   -0.02429    0.09533
 47 Au    0.01121   -0.00100   -0.18306
 48 Pd    0.05124    0.02228   -0.10727
 49 Pd   -0.00061    0.05296   -0.08225
 50 Pd   -0.04497   -0.01469   -0.08342
 51 Au    0.07597   -0.00826    0.07669
 52 Pd    0.08048    0.01485   -0.01523
 53 Pd    0.01160    0.08306    0.03237
 54 Au   -0.12921   -0.10758   -0.10788
 55 Pd    0.02505    0.06114    0.06566
 56 Pd   -0.03093   -0.00090    0.01159
 57 Pd    0.06771    0.05214   -0.05675
 58 Au   -0.02377   -0.08969   -0.16251
 59 Pd    0.03247   -0.00883    0.17661
 60 Pd   -0.03221   -0.07177    0.03059
 61 Pd   -0.08303    0.01828    0.09338
 62 Pd    0.02578    0.03090   -0.04148

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683998   -0.006166    9.960538    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.137635    2.465949    9.872267    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.567123   -0.007494    9.967473    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982961    2.459161   10.014224    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353190    3.273019   12.338302    ( 0.0000,  0.0000,  0.0000)
   5 Pd     8.000096    0.838063   12.324696    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.580490    3.296374   12.327756    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.150299    0.823091   12.311825    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.589937    1.648619   14.633375    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985188    4.109657   14.668924    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376431    1.648646   14.626723    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.746857    4.102307   14.675110    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.196499    4.915100   16.998396    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788955    2.432016   16.915702    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.977503    2.448835   16.911276    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.552109    4.931903   10.008718    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952863    7.351651    9.970404    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.353223    4.909816   10.009049    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790615    7.371479    9.961575    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.245330    8.192486   12.314201    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.760908    5.708251   12.346197    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.364594    8.160846   12.299465    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.955172    5.696624   12.340578    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377737    6.495752   14.695672    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.822836    8.986134   14.680322    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.197233    6.550520   14.661337    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.651260    9.018993   14.647450    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377856    0.009640   16.934942    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.644014    7.388565   16.930886    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.555411   -0.012924   16.947310    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.788823    7.392156   16.932700    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377236    0.002021   10.014536    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.770602    2.435151    9.990648    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.855837    0.010703    9.982833    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.273177    2.436583    9.957646    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.717952    3.298667   12.304705    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.256762    0.811352   12.292970    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.171292    3.256192   12.323714    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.760263    0.814882   12.328288    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.165729    1.644300   14.655484    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.619290    4.114681   14.669928    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.695864    1.645472   14.666004    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.155550    4.128186   14.636118    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.548835    4.928700   16.920031    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.143123    2.467564   17.049904    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.718107    4.933449   16.948327    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.256091    2.450713   16.973019    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.199898    4.923231    9.881457    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.657635    7.393177    9.963375    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.722079    4.942227    9.961469    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.107242    7.364454    9.986071    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.507506    8.183467   12.301430    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.150414    5.738862   12.323280    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.063634    8.217773   12.327658    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.651593    5.758726   12.330487    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.066628    6.565538   14.656087    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.436486    9.015975   14.646856    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542512    6.527203   14.643957    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.941413    8.987207   14.665768    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.708119   -0.024260   16.992250    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950848    7.360459   16.940788    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.843691    0.006692   16.966744    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.126320    7.372756   16.932287    ( 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 16:07:34  -184.894163  -1.99
iter:   2 16:10:27  -202.353499  -1.67  -2.00
iter:   3 16:13:22  -181.636989  -2.19  -1.69
iter:   4 16:16:14  -180.762465  -3.02  -2.36
iter:   5 16:20:03  -180.646414  -3.47  -2.64
iter:   6 16:22:52  -180.593798c -3.90  -2.73
iter:   7 16:25:50  -180.568561c -4.33  -2.89
iter:   8 16:28:42  -180.559556c -4.23  -3.03
iter:   9 16:32:27  -180.554793c -4.57  -3.15
iter:  10 16:35:14  -180.555084c -5.02  -3.27
iter:  11 16:38:15  -180.555397c -5.35  -3.31
iter:  12 16:41:08  -180.551471c -5.28  -3.32
iter:  13 16:43:53  -180.550610c -5.23  -3.50
iter:  14 16:46:41  -180.550378c -5.80  -3.63
iter:  15 16:49:29  -180.549827c -6.06  -3.70
iter:  16 16:52:29  -180.549695c -6.13  -3.74
iter:  17 16:55:28  -180.552689c -5.80  -3.74
iter:  18 16:58:19  -180.549222c -5.93  -3.53
iter:  19 17:01:11  -180.549045c -6.26  -3.90
iter:  20 17:04:03  -180.549167c -6.45  -4.04c
iter:  21 17:07:00  -180.549070c -6.73  -4.13c
iter:  22 17:09:53  -180.549126c -6.83  -4.22c
iter:  23 17:12:48  -180.549671c -6.58  -4.29c
iter:  24 17:15:43  -180.549183c -7.10  -4.00
iter:  25 17:18:39  -180.549232c -7.67c -4.41c

Converged after 25 iterations.

Dipole moment: (-22.659739, 1.164029, 0.075120) |e|*Ang

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

Kinetic:       -316.977792
Potential:      +48.850398
External:        +0.000000
XC:             +93.829829
Entropy (-ST):   -3.455121
Local:           -4.524106
--------------------------
Free energy:   -182.276793
Extrapolated:  -180.549232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50871    1.44151
  0   470     -0.49111    1.36801
  0   471     -0.48343    1.33435
  0   472     -0.47301    1.28727

  1   469     -0.45400    1.19791
  1   470     -0.44044    1.13200
  1   471     -0.41909    1.02599
  1   472     -0.39870    0.92419


Fermi level: -0.41389

No gap

Forces in eV/Ang:
  0 Pd    0.01548   -0.01095   -0.02615
  1 Au    0.01493   -0.00442   -0.15772
  2 Pd    0.01153    0.01496   -0.02989
  3 Pd   -0.01621   -0.00154   -0.00094
  4 Pd    0.02323    0.02575    0.05207
  5 Pd   -0.08928   -0.01234   -0.00156
  6 Pd   -0.05940   -0.04841   -0.04403
  7 Au    0.00081    0.02326   -0.08768
  8 Pd   -0.06672    0.02493    0.01869
  9 Pd    0.01232   -0.00002    0.09688
 10 Pd   -0.01284    0.00160   -0.04229
 11 Pd    0.02483   -0.00066    0.12168
 12 Au   -0.02563    0.01298    0.13935
 13 Pd   -0.03458   -0.00366    0.04732
 14 Pd    0.03166    0.00284    0.00141
 15 Pd   -0.00960   -0.00825   -0.00627
 16 Pd   -0.01955   -0.00467   -0.02262
 17 Pd    0.00351   -0.00738    0.04623
 18 Pd   -0.00090    0.00605    0.00802
 19 Au   -0.07660   -0.00057   -0.03949
 20 Pd    0.01307    0.03125   -0.02150
 21 Au    0.09372   -0.05638   -0.01251
 22 Pd    0.04559    0.02722    0.07000
 23 Pd   -0.00382   -0.00456    0.09856
 24 Pd   -0.03451    0.03129   -0.06298
 25 Pd   -0.00058   -0.03246    0.00164
 26 Pd   -0.04292    0.01567   -0.03997
 27 Pd   -0.00754    0.00705    0.03243
 28 Pd    0.00601    0.00648    0.00226
 29 Pd    0.01947    0.02443    0.02355
 30 Pd   -0.00244    0.00911    0.07879
 31 Pd    0.00902   -0.01927   -0.02859
 32 Pd   -0.00651    0.00406   -0.00580
 33 Pd   -0.03786   -0.02292   -0.02401
 34 Pd   -0.00814    0.03379   -0.02945
 35 Au   -0.00223   -0.04460   -0.07788
 36 Pd   -0.00878    0.06817    0.01732
 37 Au    0.05286   -0.00853   -0.04156
 38 Pd    0.09132    0.04592    0.00989
 39 Pd    0.06177   -0.00619   -0.06896
 40 Pd   -0.02957   -0.01634    0.00674
 41 Au    0.01858    0.01561    0.07310
 42 Pd   -0.01463   -0.08732    0.01606
 43 Pd    0.04117    0.00521    0.02349
 44 Au    0.00331   -0.00228    0.12875
 45 Pd    0.00413   -0.01143    0.01281
 46 Pd    0.00431   -0.01350    0.05213
 47 Au    0.00384   -0.00252   -0.11828
 48 Pd    0.01400   -0.00036   -0.05127
 49 Pd   -0.00760    0.00721   -0.04911
 50 Pd    0.00155    0.02208   -0.03094
 51 Au    0.00104    0.00670   -0.06710
 52 Pd   -0.07004    0.00393   -0.00529
 53 Pd   -0.02320   -0.08954   -0.00639
 54 Au    0.00780   -0.02698   -0.08137
 55 Pd   -0.00456   -0.02578   -0.07665
 56 Pd    0.04556    0.00165    0.01245
 57 Pd    0.00258    0.03379   -0.03774
 58 Au    0.03038    0.06548    0.06219
 59 Pd   -0.02747    0.00468    0.05418
 60 Pd   -0.01986   -0.00242    0.05702
 61 Pd    0.01475   -0.03851    0.03440
 62 Pd    0.03868    0.03053    0.00885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.684163   -0.008016    9.950793    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.142310    2.466363    9.831507    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.572758   -0.006227    9.958275    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984087    2.459257   10.016803    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353164    3.275521   12.348571    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.994816    0.838968   12.325049    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.576153    3.290856   12.321803    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.152636    0.828886   12.299005    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.586184    1.655073   14.636779    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.991825    4.111530   14.689860    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374913    1.651106   14.619941    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.742772    4.103593   14.699704    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.189640    4.917356   17.025735    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782650    2.427075   16.916144    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.984963    2.447841   16.904253    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.552614    4.933357   10.009467    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.948309    7.347284    9.962059    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.350263    4.907651   10.016973    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791083    7.371798    9.955824    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.238778    8.192424   12.307890    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.762694    5.705511   12.346190    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.371827    8.151941   12.300042    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959274    5.697106   12.354834    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375218    6.487253   14.719600    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.820057    8.987882   14.675773    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.195105    6.543861   14.665575    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.649068    9.022009   14.643626    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377093    0.012436   16.936934    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.646729    7.391831   16.927725    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.560834   -0.010502   16.950933    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.787290    7.395776   16.942017    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378696   -0.000511   10.013298    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.765698    2.432898    9.988362    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.848405    0.008810    9.975625    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.270705    2.440250    9.947312    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.720372    3.293984   12.289590    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.254867    0.815707   12.294048    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.173836    3.260974   12.315550    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.764982    0.818233   12.331802    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.166116    1.643036   14.650640    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.611688    4.116324   14.676149    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.700496    1.648627   14.680064    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.158722    4.117623   14.639897    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.556515    4.931126   16.918642    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.146928    2.468374   17.082484    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.721059    4.934553   16.949825    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.252763    2.447649   16.984628    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.199469    4.923609    9.850442    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.663139    7.395672    9.950270    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.722804    4.947236    9.949300    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.104766    7.366075    9.978244    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.507385    8.183367   12.294251    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.146827    5.740274   12.322666    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062076    8.211585   12.328857    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.649830    5.753916   12.317899    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.068106    6.565408   14.650586    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.438196    9.016632   14.649928    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.545308    6.530950   14.638236    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.942961    8.990452   14.670922    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.706255   -0.026043   17.008454    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.946636    7.356782   16.948107    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.840985    0.003049   16.975531    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.132468    7.377655   16.930462    ( 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 17:22:50  -181.580922  -2.43
iter:   2 17:25:36  -184.008860  -2.44  -2.31
iter:   3 17:28:25  -181.437900  -2.74  -2.06
iter:   4 17:31:12  -180.619156  -3.66  -2.36
iter:   5 17:33:59  -180.599360  -4.21  -2.98
iter:   6 17:36:47  -180.593370c -4.53  -3.08
iter:   7 17:39:32  -180.587070c -4.82  -3.17
iter:   8 17:42:22  -180.585261c -4.75  -3.30
iter:   9 17:45:07  -180.584669c -5.24  -3.43
iter:  10 17:47:52  -180.585550c -5.61  -3.49
iter:  11 17:50:38  -180.583132c -5.50  -3.48
iter:  12 17:53:28  -180.583055c -5.80  -3.73
iter:  13 17:56:11  -180.582622c -5.86  -3.84
iter:  14 17:58:56  -180.582498c -6.22  -3.97
iter:  15 18:01:40  -180.582237c -6.50  -4.09c
iter:  16 18:04:24  -180.582497c -6.22  -4.14c
iter:  17 18:07:13  -180.582154c -6.87  -4.07c
iter:  18 18:09:59  -180.582201c -6.98  -4.28c
iter:  19 18:12:45  -180.582145c -7.36  -4.44c
iter:  20 18:15:32  -180.582183c -7.21  -4.52c
iter:  21 18:18:20  -180.582155c -7.56c -4.65c

Converged after 21 iterations.

Dipole moment: (-22.209257, 1.871379, 0.077318) |e|*Ang

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

Kinetic:       -322.792664
Potential:      +53.590058
External:        +0.000000
XC:             +94.910512
Entropy (-ST):   -3.444969
Local:           -4.567577
--------------------------
Free energy:   -182.304640
Extrapolated:  -180.582155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51145    1.43608
  0   470     -0.49661    1.37411
  0   471     -0.48627    1.32882
  0   472     -0.47581    1.28141

  1   469     -0.45815    1.19821
  1   470     -0.44373    1.12811
  1   471     -0.42421    1.03120
  1   472     -0.40180    0.91933


Fermi level: -0.41797

No gap

Forces in eV/Ang:
  0 Pd    0.00213   -0.00196    0.03060
  1 Au   -0.02058   -0.00578   -0.06362
  2 Pd   -0.01818    0.00700   -0.01028
  3 Pd   -0.02692   -0.00561   -0.00184
  4 Pd    0.02983    0.02257    0.02994
  5 Pd   -0.04691   -0.04019   -0.01922
  6 Pd   -0.03120    0.02265   -0.01116
  7 Au   -0.06201   -0.00558   -0.05832
  8 Pd   -0.07941   -0.01573    0.00918
  9 Pd   -0.04712   -0.01230   -0.01984
 10 Pd   -0.00140   -0.04235   -0.01067
 11 Pd    0.09228   -0.01479    0.01250
 12 Au    0.02250    0.00500    0.06879
 13 Pd    0.02058   -0.00084    0.05926
 14 Pd   -0.01070   -0.00005    0.06060
 15 Pd   -0.02426   -0.01627    0.01718
 16 Pd    0.01577    0.02517    0.03500
 17 Pd    0.02483    0.00840    0.04861
 18 Pd   -0.00203    0.00078    0.01947
 19 Au   -0.00553   -0.02743   -0.03127
 20 Pd    0.02732    0.02771    0.00481
 21 Au    0.00707    0.01716   -0.01822
 22 Pd    0.00862    0.00261    0.01520
 23 Pd    0.03000    0.07333    0.01652
 24 Pd   -0.02358    0.02293   -0.01605
 25 Pd    0.01089    0.00998   -0.01260
 26 Pd   -0.05329   -0.00117   -0.03377
 27 Pd   -0.00199   -0.01543    0.00612
 28 Pd    0.00149   -0.01712   -0.00816
 29 Pd   -0.02865    0.01780   -0.01020
 30 Pd    0.02085    0.02211    0.04584
 31 Pd    0.00303   -0.00860    0.00235
 32 Pd    0.02326    0.02431    0.01840
 33 Pd    0.01206   -0.00330    0.01182
 34 Pd    0.00951    0.00353   -0.00796
 35 Au   -0.00742   -0.02675   -0.01787
 36 Pd    0.04789    0.02399   -0.00895
 37 Au    0.03009   -0.00121   -0.00358
 38 Pd    0.04921    0.01641   -0.03038
 39 Pd    0.08599    0.02236   -0.01664
 40 Pd    0.00716   -0.03754   -0.01876
 41 Au    0.00258    0.01839    0.02232
 42 Pd   -0.04455   -0.02467   -0.00615
 43 Pd   -0.00831   -0.00269    0.03785
 44 Au   -0.00571   -0.00405    0.04665
 45 Pd   -0.01184   -0.01824   -0.01244
 46 Pd    0.00525    0.00369    0.00838
 47 Au   -0.00340    0.00234   -0.03937
 48 Pd   -0.03096   -0.01529   -0.00197
 49 Pd   -0.00497   -0.02865   -0.02679
 50 Pd    0.01751    0.01270   -0.00366
 51 Au    0.03462    0.02502   -0.04291
 52 Pd   -0.05103   -0.03719   -0.01622
 53 Pd   -0.03202   -0.04285   -0.03303
 54 Au   -0.01065   -0.00908   -0.05035
 55 Pd   -0.02005   -0.05994   -0.05610
 56 Pd    0.04051    0.00563   -0.01847
 57 Pd   -0.03748    0.00766   -0.00250
 58 Au    0.04629    0.05224    0.04132
 59 Pd   -0.01659    0.01772   -0.00392
 60 Pd   -0.00054    0.03732    0.04920
 61 Pd    0.04153   -0.00913   -0.00156
 62 Pd    0.00275   -0.00652   -0.00005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.684178   -0.008711    9.950937    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.141456    2.465920    9.809983    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.572690   -0.005169    9.953740    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981670    2.458655   10.017803    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356246    3.278647   12.355365    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.989197    0.834730   12.322813    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.571724    3.292279   12.318804    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.145773    0.830367   12.288536    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.576307    1.655489   14.639009    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.988741    4.110816   14.694327    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374460    1.647025   14.616782    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.751635    4.102403   14.709009    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.189999    4.918666   17.042612    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783268    2.424823   16.922258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.986117    2.447311   16.908413    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.550109    4.932219   10.012108    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.948644    7.348502    9.963197    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.351938    4.907878   10.025221    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.791229    7.371824    9.955346    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.237183    8.189024   12.302269    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.767109    5.706504   12.347176    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.372945    8.152033   12.298970    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.960730    5.697191   12.361233    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377653    6.492728   14.729653    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.816614    8.990763   14.673134    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.195592    6.542807   14.665829    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.642826    9.022723   14.638812    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.376736    0.011627   16.937684    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.647984    7.390981   16.925211    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.559230   -0.007782   16.950750    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.789229    7.399764   16.949784    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379498   -0.002190   10.013861    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.766549    2.434846    9.989760    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.847519    0.008141    9.974390    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.271027    2.441650    9.942583    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.720627    3.289604   12.282516    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.260541    0.818302   12.293231    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.177460    3.264215   12.312216    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.770384    0.820227   12.329404    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.175118    1.645235   14.648458    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.609849    4.112992   14.676382    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702714    1.651849   14.686943    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.155034    4.111863   14.640518    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.557856    4.931679   16.922051    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.147815    2.468245   17.099105    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.720793    4.933087   16.948623    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.251854    2.447090   16.989499    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.198913    4.924065    9.835478    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.661383    7.394829    9.945565    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.722571    4.945715    9.942010    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.105714    7.367730    9.975001    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.512097    8.186233   12.288123    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.141036    5.736238   12.320444    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058069    8.206233   12.325551    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.646888    5.750833   12.307938    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.066411    6.558857   14.643511    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.442789    9.017519   14.648606    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542106    6.532991   14.636172    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.948511    8.996284   14.675639    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704251   -0.024632   17.013948    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.945207    7.359624   16.955961    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.844319    0.001427   16.978479    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.134484    7.378268   16.929382    ( 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 18:22:30  -180.981893  -2.88
iter:   2 18:25:17  -182.076780  -2.82  -2.51
iter:   3 18:28:05  -181.037040  -3.09  -2.27
iter:   4 18:30:58  -180.605904  -3.92  -2.49
iter:   5 18:33:48  -180.601906c -4.81  -3.23
iter:   6 18:36:35  -180.600036c -5.12  -3.32
iter:   7 18:39:23  -180.598400c -5.05  -3.39
iter:   8 18:42:10  -180.597911c -5.41  -3.59
iter:   9 18:44:58  -180.597655c -6.05  -3.71
iter:  10 18:47:46  -180.597667c -6.02  -3.78
iter:  11 18:50:32  -180.597504c -5.92  -3.87
iter:  12 18:53:17  -180.597633c -6.41  -3.95
iter:  13 18:56:05  -180.597377c -6.67  -4.01c
iter:  14 18:58:53  -180.597219c -6.78  -4.14c
iter:  15 19:01:41  -180.597199c -6.91  -4.21c
iter:  16 19:04:27  -180.597128c -7.05  -4.33c
iter:  17 19:07:13  -180.597034c -7.16  -4.45c
iter:  18 19:10:00  -180.597126c -7.36  -4.60c
iter:  19 19:12:43  -180.597062c -7.72c -4.48c

Converged after 19 iterations.

Dipole moment: (-22.600159, 2.115220, 0.076165) |e|*Ang

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

Kinetic:       -326.173362
Potential:      +56.419876
External:        +0.000000
XC:             +95.430601
Entropy (-ST):   -3.441120
Local:           -4.553618
--------------------------
Free energy:   -182.317621
Extrapolated:  -180.597062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51298    1.43431
  0   470     -0.49966    1.37877
  0   471     -0.48733    1.32475
  0   472     -0.47731    1.27923

  1   469     -0.45873    1.19156
  1   470     -0.44535    1.12638
  1   471     -0.42558    1.02820
  1   472     -0.40393    0.92012


Fermi level: -0.41994

No gap

Forces in eV/Ang:
  0 Pd   -0.00688   -0.00041   -0.00373
  1 Au   -0.01618   -0.00418   -0.02908
  2 Pd   -0.01603    0.00405   -0.01781
  3 Pd   -0.00830    0.00289    0.00883
  4 Pd    0.00462   -0.00676    0.02870
  5 Pd   -0.02028   -0.00032   -0.00595
  6 Pd    0.00177   -0.00040   -0.00081
  7 Au   -0.00540   -0.00950   -0.01851
  8 Pd   -0.03028   -0.01286   -0.00783
  9 Pd   -0.01061   -0.00835   -0.03171
 10 Pd    0.00063   -0.02285    0.01095
 11 Pd    0.03710   -0.00192   -0.00015
 12 Au    0.03536    0.00680    0.01486
 13 Pd    0.02331   -0.01079    0.02972
 14 Pd   -0.01102   -0.00860    0.03665
 15 Pd   -0.00416   -0.00690    0.01038
 16 Pd    0.02013    0.00280    0.01762
 17 Pd    0.00900    0.00547    0.03599
 18 Pd   -0.00967   -0.00586   -0.00057
 19 Au   -0.01248    0.00207   -0.00451
 20 Pd   -0.00172    0.01753    0.02282
 21 Au   -0.00094    0.00134    0.00796
 22 Pd   -0.00070    0.00265    0.01679
 23 Pd    0.01627    0.02823   -0.00739
 24 Pd    0.00328    0.00533   -0.00556
 25 Pd    0.01264    0.00818    0.01125
 26 Pd   -0.01566   -0.01220   -0.01533
 27 Pd   -0.00096   -0.02140   -0.01302
 28 Pd    0.00579   -0.00843   -0.01427
 29 Pd   -0.01837    0.00330   -0.01011
 30 Pd    0.03189    0.02262    0.02451
 31 Pd    0.00023    0.00512    0.00021
 32 Pd    0.00739    0.02035    0.01286
 33 Pd    0.01923    0.01487   -0.00355
 34 Pd    0.00343   -0.00784   -0.01954
 35 Au   -0.00348    0.00044   -0.00721
 36 Pd    0.01680    0.01431   -0.00663
 37 Au    0.00637   -0.01464   -0.00181
 38 Pd    0.00878    0.00547   -0.01085
 39 Pd    0.02591    0.01130    0.00361
 40 Pd    0.00545   -0.00140   -0.00253
 41 Au    0.01183    0.01570    0.00283
 42 Pd   -0.02399    0.00725    0.00659
 43 Pd   -0.02278   -0.00183    0.02047
 44 Au   -0.00807    0.00693    0.01832
 45 Pd   -0.00986   -0.01149   -0.01222
 46 Pd    0.00456    0.01584    0.01650
 47 Au   -0.00918   -0.00180   -0.01945
 48 Pd   -0.02139   -0.01102   -0.01936
 49 Pd   -0.00224   -0.02257   -0.03307
 50 Pd    0.01048   -0.00148   -0.00238
 51 Au   -0.00904   -0.00383    0.01657
 52 Pd   -0.01128   -0.00153   -0.01505
 53 Pd    0.01553   -0.00876   -0.01339
 54 Au   -0.00254   -0.01646   -0.02060
 55 Pd   -0.02374   -0.02547   -0.03111
 56 Pd    0.00894   -0.00287   -0.03521
 57 Pd   -0.01641    0.00638    0.00548
 58 Au    0.00925    0.00343    0.00557
 59 Pd    0.00386    0.01853    0.01128
 60 Pd   -0.00051    0.02934    0.03044
 61 Pd    0.01530    0.00530    0.00007
 62 Pd   -0.01976   -0.01408   -0.00751

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.260    61.260   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    251.256   251.256   1.0% |
Hamiltonian:                                33.822     0.171   0.0% |
 Atomic:                                    10.022     8.812   0.0% |
  XC Correction:                             1.210     1.210   0.0% |
 Calculate atomic Hamiltonians:             17.532    17.532   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 6.014     6.014   0.0% |
LCAO initialization:                       275.871     0.411   0.0% |
 LCAO eigensolver:                          11.368     0.006   0.0% |
  Calculate projections:                     0.225     0.225   0.0% |
  DenseAtomicCorrection:                     0.213     0.213   0.0% |
  Distribute overlap matrix:                 0.354     0.354   0.0% |
  Orbital Layouts:                           2.290     2.290   0.0% |
  Potential matrix:                          8.131     8.131   0.0% |
  Sum over cells:                            0.148     0.148   0.0% |
 LCAO to grid:                             260.082   260.082   1.1% |
 Set positions (LCAO WFS):                   4.010     2.264   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.282     1.282   0.0% |
  ST tci:                                    0.373     0.373   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                1.259     1.259   0.0% |
Redistribute:                                0.090     0.090   0.0% |
SCF-cycle:                               23289.680  1275.080   5.3% |-|
 Davidson:                               19615.058  3822.177  15.9% |-----|
  Apply H:                                1795.243  1763.309   7.3% |--|
   HMM T:                                   31.934    31.934   0.1% |
  Subspace diag:                          3173.819     0.058   0.0% |
   calc_h_matrix:                         2285.730   563.183   2.3% ||
    Apply H:                              1722.547  1689.084   7.0% |--|
     HMM T:                                 33.463    33.463   0.1% |
   diagonalize:                             99.896    99.896   0.4% |
   rotate_psi:                             788.135   788.135   3.3% ||
  calc. matrices:                         7090.860  3601.396  15.0% |-----|
   Apply H:                               3489.465  3423.920  14.3% |-----|
    HMM T:                                  65.545    65.545   0.3% |
  diagonalize:                            2302.127  2302.127   9.6% |---|
  rotate_psi:                             1430.832  1430.832   6.0% |-|
 Density:                                 1560.121     0.012   0.0% |
  Atomic density matrices:                   3.966     3.966   0.0% |
  Mix:                                     603.000   603.000   2.5% ||
  Multipole moments:                         0.183     0.183   0.0% |
  Pseudo density:                          952.961   952.950   4.0% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              780.978     3.917   0.0% |
  Atomic:                                  149.856   116.970   0.5% |
   XC Correction:                           32.886    32.886   0.1% |
  Calculate atomic Hamiltonians:           475.091   475.091   2.0% ||
  Communicate:                               0.431     0.431   0.0% |
  Poisson:                                   2.021     2.021   0.0% |
  XC 3D grid:                              149.662   149.662   0.6% |
 Orthonormalize:                            58.443     0.004   0.0% |
  calc_s_matrix:                             9.464     9.464   0.0% |
  inverse-cholesky:                          2.219     2.219   0.0% |
  projections:                              32.565    32.565   0.1% |
  rotate_psi_s:                             14.190    14.190   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      88.703    88.703   0.4% |
-------------------------------------------------------------------
Total:                                             24001.944 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:13:30 2023
