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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 11:50:40 2023
Arch:   x86_64
Pid:    32518
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: 255.45 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     Au    Pd     PAu    Pd     Pd       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PAu    AAu    APd    Pd                
                                                            
                Au    APd    APd    PAu    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       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 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 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 Au     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 Au     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 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 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 Au    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 Au     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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     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 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 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 11:58:35  -234.913682
iter:   2 12:01:33  -217.930771  -1.32  -1.20
iter:   3 12:04:29  -203.362409  -1.35  -1.27
iter:   4 12:07:28  -190.276130  -0.67  -1.36
iter:   5 12:10:25  -196.424741  -1.60  -1.71
iter:   6 12:13:28  -184.533292  -2.04  -1.69
iter:   7 12:16:31  -182.639313  -2.25  -1.85
iter:   8 12:19:34  -182.261629  -2.41  -1.96
iter:   9 12:22:35  -182.027717  -2.52  -2.05
iter:  10 12:25:37  -181.873807c -2.96  -2.13
iter:  11 12:28:41  -181.775110c -3.14  -2.18
iter:  12 12:31:46  -181.494801c -3.06  -2.23
iter:  13 12:34:47  -181.251006  -3.12  -2.31
iter:  14 12:37:51  -181.145717c -3.39  -2.45
iter:  15 12:40:54  -181.111317c -3.82  -2.58
iter:  16 12:43:58  -181.125260c -3.72  -2.62
iter:  17 12:47:01  -181.067030c -3.91  -2.67
iter:  18 12:50:06  -181.024513c -4.15  -2.76
iter:  19 12:53:12  -181.011089c -4.34  -2.93
iter:  20 12:56:50  -181.004140c -4.46  -3.00
iter:  21 13:00:30  -181.003360c -4.78  -3.12
iter:  22 13:03:43  -181.001206c -4.69  -3.13
iter:  23 13:06:56  -181.000552c -5.14  -3.20
iter:  24 13:10:16  -180.998425c -5.21  -3.20
iter:  25 13:13:40  -180.996774c -5.57  -3.30
iter:  26 13:17:00  -180.996960c -5.52  -3.34
iter:  27 13:20:25  -180.996375c -5.68  -3.44
iter:  28 13:23:44  -180.997053c -5.78  -3.50
iter:  29 13:27:05  -180.996377c -5.97  -3.55
iter:  30 13:30:27  -180.996382c -5.85  -3.59
iter:  31 13:33:38  -180.995798c -6.15  -3.73
iter:  32 13:37:00  -180.995940c -5.98  -3.81
iter:  33 13:40:18  -180.995706c -6.42  -3.95
iter:  34 13:43:32  -180.995868c -6.76  -4.03c
iter:  35 13:46:45  -180.995622c -6.90  -4.02c
iter:  36 13:49:58  -180.995581c -6.79  -4.09c
iter:  37 13:53:11  -180.995378c -6.78  -4.22c
iter:  38 13:56:26  -180.995388c -7.28  -4.34c
iter:  39 13:59:40  -180.995311c -7.76c -4.41c

Converged after 39 iterations.

Dipole moment: (-29.597518, -0.571801, 0.049454) |e|*Ang

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

Kinetic:       -306.199901
Potential:      +39.337685
External:        +0.000000
XC:             +92.058160
Entropy (-ST):   -3.510835
Local:           -4.435838
--------------------------
Free energy:   -182.750729
Extrapolated:  -180.995311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50152    1.42251
  0   470     -0.49238    1.38423
  0   471     -0.48220    1.34005
  0   472     -0.46295    1.25233

  1   469     -0.44865    1.18423
  1   470     -0.42796    1.08274
  1   471     -0.42150    1.05057
  1   472     -0.40678    0.97704


Fermi level: -0.41137

No gap

Forces in eV/Ang:
  0 Pd    0.04419    0.07313    0.06784
  1 Pd    0.07427   -0.03755    0.00872
  2 Pd    0.00356   -0.02033    0.11260
  3 Pd   -0.12720   -0.02320    0.07914
  4 Pd   -0.25180   -0.15016    0.07415
  5 Pd   -0.03904   -0.09940   -0.23873
  6 Pd    0.06141   -0.06870   -0.17796
  7 Pd    0.08516   -0.24608   -0.23994
  8 Au    0.20553   -0.10481   -0.21632
  9 Pd    0.21407    0.23209    0.19718
 10 Au    0.21413    0.08166    0.06543
 11 Pd   -0.20102    0.10135    0.34493
 12 Au   -0.10277   -0.01281    0.23778
 13 Pd    0.08219   -0.09958   -0.11106
 14 Pd    0.15691   -0.03708    0.07001
 15 Pd   -0.06023   -0.25478   -0.10337
 16 Au    0.18118    0.15685   -0.65735
 17 Pd   -0.01681   -0.06930   -0.23740
 18 Pd    0.15436    0.09923   -0.06656
 19 Pd    0.08256    0.13833    0.05226
 20 Au    0.14376    0.21919    0.06704
 21 Pd    0.11951    0.35931    0.16592
 22 Au   -0.20055   -0.20186    0.27161
 23 Pd   -0.01002   -0.01948    0.42080
 24 Pd   -0.00741   -0.34326   -0.04955
 25 Pd    0.00349    0.15253   -0.00590
 26 Pd    0.00700   -0.31981   -0.07366
 27 Pd    0.01180   -0.09641    0.02135
 28 Pd    0.05748    0.12988   -0.10677
 29 Pd    0.04323   -0.24722    0.09199
 30 Pd   -0.04533    0.17833   -0.21948
 31 Pd   -0.12338   -0.00313    0.06793
 32 Au   -0.12534   -0.09174   -0.61319
 33 Pd    0.07304    0.08035   -0.00407
 34 Pd    0.15164   -0.10266   -0.17488
 35 Au    0.21905    0.14347   -0.21279
 36 Pd   -0.05321   -0.33035   -0.06067
 37 Au    0.04589   -0.10974    0.15086
 38 Pd   -0.00909   -0.29641    0.08732
 39 Pd   -0.05182   -0.10180    0.10145
 40 Pd   -0.02354    0.18783    0.08773
 41 Au   -0.37777   -0.23351   -0.01036
 42 Pd   -0.02015    0.41944   -0.18730
 43 Au    0.20352    0.19959    0.28575
 44 Au   -0.08147   -0.01950    0.81328
 45 Pd   -0.05605    0.12857   -0.00912
 46 Pd   -0.17978   -0.05469    0.07600
 47 Pd    0.14113    0.20478   -0.20111
 48 Pd   -0.10829   -0.00239    0.07307
 49 Pd   -0.05451   -0.00779   -0.06846
 50 Au   -0.21982    0.00619   -0.47261
 51 Pd   -0.08489    0.31741    0.37764
 52 Pd   -0.11582    0.00230    0.21892
 53 Pd   -0.11006    0.03823    0.21575
 54 Pd    0.16089    0.30925    0.09154
 55 Pd   -0.00601    0.03910   -0.08853
 56 Pd    0.07442   -0.15312   -0.04598
 57 Pd   -0.00316    0.11181   -0.01280
 58 Pd   -0.07400   -0.15247   -0.03877
 59 Pd   -0.06942   -0.24703    0.06136
 60 Pd    0.03242    0.16579   -0.22609
 61 Pd    0.00825   -0.04461   -0.06430
 62 Pd   -0.05735    0.12711   -0.10959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706691    0.007313   10.006784    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128463    2.453617   10.000872    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540156   -0.002033   10.011260    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945845    2.455052   10.007914    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352149    3.261480   12.324247    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954661    0.809184   12.292959    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545941    3.269626   12.299036    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129552    0.794516   12.292839    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.560354    1.627767   14.612033    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979972    4.118829   14.653383    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.398743    1.646414   14.640208    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775992    4.105755   14.668158    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.204581    4.913463   16.974275    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804312    2.447414   16.939392    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.974256    2.453664   16.957498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.533777    4.889266    9.989663    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.976683    7.387801    9.934265    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375649    4.907815    9.976260    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.811530    7.382040    9.993344    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.223115    8.205073   12.322059    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.810470    5.755787   12.323537    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.389280    8.227171   12.333425    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.938510    5.713682   12.343994    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.376327    6.551044   14.675745    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.795353    8.976038   14.628711    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215207    6.568245   14.633075    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634323    8.978384   14.626299    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378510   -0.009641   16.952633    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639370    7.385104   16.939821    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.544124   -0.024722   16.959697    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.791561    7.389949   16.928550    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.364992   -0.000313   10.006793    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.783560    2.448198    9.938681    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872047    0.008035    9.999593    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.298671    2.447106    9.982512    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.724176    3.290843   12.295554    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.278186    0.786089   12.310766    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.219447    3.265522   12.331919    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.795184    0.789483   12.325565    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209676    1.628068   14.643810    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.631268    4.114404   14.642439    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.664495    1.614897   14.632629    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119021    4.137564   14.614936    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.560153    4.934703   16.979072    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.112889    2.455422   17.031825    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.696667    4.927601   16.949586    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.265529    2.451903   16.958097    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.228971    4.935223    9.979889    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.622794    7.371877   10.007307    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.696821    4.913965    9.993154    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.099054    7.372735    9.952739    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.531312    8.222981   12.354597    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109454    5.734098   12.338724    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.041381    8.195063   12.338408    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.649712    5.764793   12.325986    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051786    6.556902   14.624812    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.478593    8.995052   14.629068    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539485    6.564173   14.632386    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.951165    8.995117   14.629788    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.695330   -0.024703   16.956634    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.961807    7.388695   16.927889    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865568   -0.004461   16.944068    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.115301    7.384827   16.939539    ( 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 14:05:06  -190.781467  -1.46
iter:   2 14:08:07  -209.007324  -1.44  -1.83
iter:   3 14:11:17  -183.564917  -1.95  -1.63
iter:   4 14:14:23  -181.975859  -2.70  -2.16
iter:   5 14:17:28  -181.839779  -2.98  -2.37
iter:   6 14:20:36  -181.487582  -3.35  -2.38
iter:   7 14:23:43  -181.376552c -3.49  -2.59
iter:   8 14:26:49  -181.338402c -3.57  -2.75
iter:   9 14:29:54  -181.328752c -3.97  -2.92
iter:  10 14:33:01  -181.326285c -4.62  -3.02
iter:  11 14:36:07  -181.333072c -4.85  -3.07
iter:  12 14:39:11  -181.323882c -4.79  -3.05
iter:  13 14:42:15  -181.319392c -4.92  -3.12
iter:  14 14:45:29  -181.317338c -4.96  -3.29
iter:  15 14:48:43  -181.316540c -5.43  -3.35
iter:  16 14:51:54  -181.317116c -5.61  -3.41
iter:  17 14:55:04  -181.318483c -5.52  -3.44
iter:  18 14:58:13  -181.316437c -5.52  -3.44
iter:  19 15:01:23  -181.316048c -5.65  -3.50
iter:  20 15:04:31  -181.315385c -6.02  -3.72
iter:  21 15:07:36  -181.315198c -6.17  -3.79
iter:  22 15:10:43  -181.315361c -6.26  -3.85
iter:  23 15:14:19  -181.315857c -6.17  -3.90
iter:  24 15:17:25  -181.315195c -6.48  -3.84
iter:  25 15:20:36  -181.315426c -6.80  -3.99
iter:  26 15:23:47  -181.315352c -7.04  -4.04c
iter:  27 15:26:57  -181.315452c -6.88  -4.09c
iter:  28 15:30:06  -181.315638c -6.91  -4.18c
iter:  29 15:33:28  -181.315821c -7.16  -4.26c
iter:  30 15:36:39  -181.315607c -7.37  -4.18c
iter:  31 15:39:51  -181.315709c -7.73c -4.31c

Converged after 31 iterations.

Dipole moment: (-30.601034, -1.039401, 0.053078) |e|*Ang

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

Kinetic:       -319.843221
Potential:      +50.635286
External:        +0.000000
XC:             +94.048257
Entropy (-ST):   -3.514952
Local:           -4.398554
--------------------------
Free energy:   -183.073185
Extrapolated:  -181.315709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50729    1.42300
  0   470     -0.49514    1.37188
  0   471     -0.48482    1.32658
  0   472     -0.46614    1.24077

  1   469     -0.45210    1.17363
  1   470     -0.43390    1.08421
  1   471     -0.42382    1.03398
  1   472     -0.40862    0.95805


Fermi level: -0.41702

No gap

Forces in eV/Ang:
  0 Pd    0.04354    0.03802   -0.02332
  1 Pd    0.03419   -0.05446   -0.07516
  2 Pd    0.00218   -0.02893   -0.02116
  3 Pd   -0.04774   -0.02363   -0.01880
  4 Pd    0.06112   -0.06546   -0.04463
  5 Pd    0.04601   -0.05910   -0.03824
  6 Pd   -0.00092   -0.08897    0.00245
  7 Pd    0.01329   -0.00046    0.01205
  8 Au   -0.12521    0.02993    0.07508
  9 Pd    0.01820    0.05734    0.26092
 10 Au    0.00474   -0.09160   -0.01325
 11 Pd   -0.03604    0.13704    0.15542
 12 Au   -0.06034    0.06843    0.16008
 13 Pd    0.04757   -0.08419    0.01825
 14 Pd    0.01351   -0.04731   -0.00185
 15 Pd   -0.02992   -0.01030   -0.01798
 16 Au    0.01148   -0.01490   -0.14482
 17 Pd   -0.00377    0.00420   -0.00817
 18 Pd    0.05449    0.06355   -0.00017
 19 Pd    0.05075    0.05928    0.00351
 20 Au   -0.06465    0.00958    0.00379
 21 Pd   -0.04422   -0.07287   -0.00624
 22 Au    0.02444    0.17617   -0.11137
 23 Pd   -0.01008   -0.06813    0.15765
 24 Pd    0.00640   -0.00965   -0.00926
 25 Pd    0.01004   -0.04526    0.06416
 26 Pd    0.04689   -0.02261   -0.00680
 27 Pd    0.00884   -0.04530   -0.04549
 28 Pd    0.02275    0.01404   -0.05936
 29 Pd    0.00366   -0.04752   -0.03937
 30 Pd    0.02522    0.06035   -0.06070
 31 Pd   -0.05263   -0.03075    0.04859
 32 Au    0.00234    0.01502   -0.20893
 33 Pd   -0.00110   -0.00709    0.00811
 34 Pd    0.02467   -0.02193   -0.05177
 35 Au   -0.01306   -0.08993   -0.00267
 36 Pd   -0.00649    0.01211   -0.04673
 37 Au   -0.06171   -0.04170   -0.06687
 38 Pd   -0.05294   -0.00677   -0.05531
 39 Pd   -0.03412   -0.03704    0.00565
 40 Pd   -0.03536    0.08206    0.03749
 41 Au    0.12036    0.02230    0.04927
 42 Pd    0.06312   -0.03150    0.12972
 43 Au    0.06191    0.04718    0.12920
 44 Au   -0.00271   -0.02054    0.21238
 45 Pd    0.01052    0.05552   -0.03343
 46 Pd   -0.04851   -0.02533    0.04996
 47 Pd    0.05682    0.02300   -0.01484
 48 Pd   -0.04985    0.02815    0.05946
 49 Pd   -0.02991    0.02189   -0.06090
 50 Au    0.00886   -0.00720   -0.11634
 51 Pd   -0.01358   -0.08801   -0.11234
 52 Pd    0.01304    0.18831   -0.08811
 53 Pd    0.02443    0.00652   -0.01288
 54 Pd    0.02508    0.08222    0.02840
 55 Pd   -0.00345    0.03585    0.03125
 56 Pd   -0.04953   -0.03926    0.07781
 57 Pd   -0.00818    0.02878    0.08349
 58 Pd   -0.01497   -0.09668    0.02505
 59 Pd   -0.01091   -0.06779    0.00862
 60 Pd   -0.02878    0.09974   -0.08827
 61 Pd   -0.00539   -0.03734   -0.04103
 62 Pd   -0.02907    0.05620   -0.08741

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.712274    0.012686   10.005113    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133416    2.446890    9.992460    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540455   -0.005612   10.010480    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938589    2.452034   10.006920    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355462    3.251879   12.320247    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959325    0.801038   12.285174    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546722    3.258531   12.296749    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132289    0.790917   12.290748    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549094    1.629655   14.617442    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985125    4.128688   14.685862    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.402368    1.637187   14.639647    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769000    4.122782   14.690784    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.196246    4.921051   16.995886    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810901    2.436416   16.939864    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.978052    2.447755   16.958298    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.529510    4.884423    9.986131    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.980599    7.388370    9.908339    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374978    4.907292    9.971910    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.819944    7.390689    9.992366    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.230069    8.213800   12.323211    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.805198    5.760034   12.324934    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385980    8.224074   12.335108    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.938395    5.730783   12.335258    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375038    6.543025   14.699718    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.795973    8.969993   14.626945    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216397    6.565302   14.640278    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639750    8.971205   14.624464    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.379683   -0.016177   16.947774    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.642783    7.388572   16.931539    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545162   -0.033684   16.956551    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.793773    7.399375   16.918491    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.357235   -0.003850   10.013292    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.782019    2.448581    9.906109    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872975    0.008388   10.000456    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.303659    2.443136    9.974111    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.725851    3.282696   12.292182    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.276682    0.782702   12.304584    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.213100    3.259204   12.326498    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.789040    0.784441   12.320542    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.205053    1.622394   14.645914    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626912    4.126433   14.647962    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.672720    1.614064   14.638076    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125900    4.140032   14.626970    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.570118    4.942939   16.997868    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.111407    2.452807   17.067673    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.697054    4.935761   16.945657    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.257428    2.448238   16.964867    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.237459    4.940787    9.975305    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.615570    7.375040   10.015114    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.692638    4.916339    9.985250    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.096891    7.372007    9.932711    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528545    8.217559   12.347280    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.109265    5.755520   12.331872    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042570    8.196355   12.340055    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.654880    5.778590   12.330532    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051308    6.561538   14.627085    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.474040    8.988386   14.637243    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538510    6.569054   14.641684    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.948398    8.981937   14.632075    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.693090   -0.035965   16.958498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.959005    7.402415   16.914604    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865075   -0.009345   16.938480    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.111173    7.393043   16.928030    ( 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 15:44:29  -183.796243  -2.16
iter:   2 15:47:37  -190.943920  -2.00  -2.13
iter:   3 15:50:50  -182.358787  -2.41  -1.87
iter:   4 15:54:00  -181.493475  -3.30  -2.37
iter:   5 15:57:10  -181.421214  -3.70  -2.76
iter:   6 16:00:23  -181.388820c -4.25  -2.88
iter:   7 16:03:34  -181.379460c -4.51  -3.04
iter:   8 16:06:50  -181.374804c -4.37  -3.15
iter:   9 16:10:02  -181.371945c -4.86  -3.29
iter:  10 16:13:15  -181.371628c -5.39  -3.41
iter:  11 16:16:25  -181.374764c -5.47  -3.46
iter:  12 16:19:38  -181.370416c -5.42  -3.39
iter:  13 16:22:53  -181.370090c -5.44  -3.63
iter:  14 16:26:06  -181.370301c -6.15  -3.77
iter:  15 16:29:16  -181.369882c -6.33  -3.86
iter:  16 16:32:29  -181.369751c -6.22  -3.88
iter:  17 16:35:40  -181.371094c -6.04  -3.98
iter:  18 16:38:53  -181.369525c -6.33  -3.77
iter:  19 16:42:03  -181.369498c -6.87  -4.14c
iter:  20 16:45:13  -181.369575c -6.87  -4.30c
iter:  21 16:48:26  -181.369509c -7.22  -4.42c
iter:  22 16:51:38  -181.369557c -7.31  -4.47c
iter:  23 16:54:48  -181.369662c -7.47c -4.55c

Converged after 23 iterations.

Dipole moment: (-29.660808, -0.129151, 0.054845) |e|*Ang

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

Kinetic:       -323.124392
Potential:      +53.249439
External:        +0.000000
XC:             +94.759461
Entropy (-ST):   -3.514156
Local:           -4.497091
--------------------------
Free energy:   -183.126740
Extrapolated:  -181.369662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51057    1.41935
  0   470     -0.49967    1.37341
  0   471     -0.48676    1.31657
  0   472     -0.46938    1.23637

  1   469     -0.45573    1.17098
  1   470     -0.43871    1.08739
  1   471     -0.42633    1.02568
  1   472     -0.41104    0.94927


Fermi level: -0.42119

No gap

Forces in eV/Ang:
  0 Pd    0.01749   -0.00256   -0.03272
  1 Pd   -0.00290   -0.02067   -0.07079
  2 Pd   -0.00229   -0.00554   -0.06780
  3 Pd    0.00394   -0.01230   -0.04550
  4 Pd    0.03939    0.03834   -0.00153
  5 Pd    0.00703    0.01325    0.07482
  6 Pd    0.03001    0.04587    0.07739
  7 Pd   -0.01658    0.00959    0.04962
  8 Au   -0.02021    0.02646    0.08067
  9 Pd   -0.00007   -0.00051    0.07820
 10 Au   -0.07808    0.00340   -0.03900
 11 Pd    0.00137    0.01795    0.05636
 12 Au   -0.01295    0.02905    0.12854
 13 Pd    0.01056   -0.05614    0.03853
 14 Pd   -0.01436   -0.05884    0.00188
 15 Pd   -0.01635    0.02585    0.00597
 16 Au    0.00420   -0.01092   -0.08032
 17 Pd    0.01040    0.01376    0.02679
 18 Pd   -0.00844    0.01646    0.01071
 19 Pd   -0.02469   -0.01525    0.03535
 20 Au   -0.02099   -0.03925    0.00855
 21 Pd   -0.03905   -0.07748   -0.03762
 22 Au    0.02261    0.00115   -0.02386
 23 Pd   -0.00612   -0.06192    0.01926
 24 Pd   -0.00013    0.03675   -0.04338
 25 Pd   -0.00960   -0.04380    0.01510
 26 Pd   -0.01339    0.07437   -0.01346
 27 Pd   -0.01365   -0.00070    0.00772
 28 Pd    0.00024   -0.01416    0.01393
 29 Pd    0.00180    0.02717   -0.03609
 30 Pd    0.03183    0.01813    0.03765
 31 Pd    0.00544   -0.02054   -0.01675
 32 Au    0.01621    0.01814   -0.10601
 33 Pd   -0.02028   -0.02134   -0.01191
 34 Pd   -0.00992    0.01164   -0.03016
 35 Au   -0.02554    0.02564    0.04359
 36 Pd    0.00086    0.02931    0.02867
 37 Au   -0.04373    0.02989   -0.04142
 38 Pd    0.00587    0.02864   -0.06263
 39 Pd    0.04450    0.01398   -0.05600
 40 Pd   -0.02797   -0.03030   -0.00061
 41 Au    0.02820    0.04938    0.06872
 42 Pd    0.03432   -0.05180    0.07789
 43 Au   -0.00175    0.01015    0.12156
 44 Au   -0.00020   -0.00505    0.10434
 45 Pd    0.02284   -0.00032   -0.00555
 46 Pd    0.01394    0.00242    0.00751
 47 Pd    0.00403   -0.01969    0.03843
 48 Pd    0.00558    0.01672    0.00612
 49 Pd   -0.00887   -0.00276   -0.01528
 50 Au    0.02258    0.00934   -0.08104
 51 Pd   -0.00172   -0.04697   -0.13062
 52 Pd    0.02338    0.01473   -0.05857
 53 Pd    0.06872    0.00918   -0.05349
 54 Pd   -0.03247   -0.06323    0.01097
 55 Pd    0.02465   -0.02731   -0.00278
 56 Pd   -0.00255    0.01339   -0.03443
 57 Pd   -0.01073   -0.05983   -0.00201
 58 Pd    0.01261    0.03023   -0.07273
 59 Pd    0.01179    0.03135    0.01031
 60 Pd   -0.03674    0.03599    0.05478
 61 Pd   -0.00031   -0.00796    0.01195
 62 Pd   -0.00708   -0.00508    0.01578

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716493    0.014455   10.000808    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135017    2.441943    9.980879    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540279   -0.007555   10.002252    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.936105    2.449396   10.001269    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360122    3.252893   12.319199    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961472    0.799608   12.290902    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551111    3.260476   12.304869    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131514    0.789650   12.295068    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.544109    1.633033   14.628193    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987913    4.133001   14.707096    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394781    1.635158   14.634881    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.765870    4.130980   14.706951    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.191414    4.927057   17.020302    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814766    2.425285   16.944290    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.978286    2.438227   16.959172    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.525762    4.884780    9.985209    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.983359    7.388023    9.886381    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375993    4.908493    9.972636    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.822371    7.396046    9.993051    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.229581    8.215373   12.328344    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.801663    5.757596   12.326826    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380642    8.215240   12.331776    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.940128    5.735211   12.330967    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373801    6.532537   14.712021    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796112    8.970869   14.620615    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215575    6.559655   14.644431    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639801    8.976623   14.621775    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378387   -0.018853   16.947339    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.644204    7.388580   16.930111    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545954   -0.034416   16.951487    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798258    7.405622   16.918894    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.354804   -0.007587   10.013588    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.782902    2.450500    9.879040    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.871096    0.006233    9.999194    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.304804    2.442798    9.966680    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.724340    3.284167   12.295483    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.276026    0.783542   12.305940    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.205805    3.260403   12.320363    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787799    0.784861   12.311493    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.208957    1.621822   14.640030    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.621862    4.127409   14.650105    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.676819    1.618786   14.648451    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.132311    4.136539   14.639615    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.574151    4.947916   17.020773    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.110469    2.451236   17.096658    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699765    4.938997   16.943665    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.255658    2.447091   16.968370    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.241418    4.941165    9.977633    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.613409    7.378145   10.018751    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689897    4.916694    9.980446    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.097870    7.372996    9.913533    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.526990    8.211633   12.330477    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.111536    5.764151   12.323483    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.051058    8.198136   12.334972    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.653272    5.776612   12.333858    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054250    6.559749   14.626964    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.472689    8.987145   14.635201    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.536826    6.563615   14.644289    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.948720    8.980783   14.623358    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.693499   -0.036890   16.960730    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.953639    7.412211   16.916127    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864926   -0.012139   16.937883    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.108660    7.395685   16.925805    ( 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 16:59:26  -181.777857  -2.64
iter:   2 17:02:39  -181.569150  -2.98  -2.50
iter:   3 17:05:54  -181.620554c -3.65  -2.76
iter:   4 17:09:06  -181.419496c -4.07  -2.60
iter:   5 17:12:15  -181.404792c -4.72  -3.06
iter:   6 17:15:24  -181.400304c -4.63  -3.26
iter:   7 17:18:34  -181.399415c -5.05  -3.42
iter:   8 17:21:44  -181.398502c -5.34  -3.52
iter:   9 17:24:56  -181.398473c -5.72  -3.59
iter:  10 17:28:06  -181.401816c -5.67  -3.63
iter:  11 17:31:16  -181.397768c -5.63  -3.48
iter:  12 17:34:23  -181.397606c -5.99  -3.76
iter:  13 17:37:32  -181.397597c -6.38  -3.92
iter:  14 17:40:42  -181.397446c -6.51  -3.97
iter:  15 17:43:54  -181.397503c -6.34  -4.06c
iter:  16 17:47:06  -181.398253c -6.41  -4.06c
iter:  17 17:50:18  -181.397361c -6.68  -3.93
iter:  18 17:53:30  -181.397376c -7.04  -4.30c
iter:  19 17:56:40  -181.397371c -7.35  -4.42c
iter:  20 17:59:48  -181.397336c -7.38  -4.49c
iter:  21 18:02:57  -181.397338c -7.49c -4.56c

Converged after 21 iterations.

Dipole moment: (-29.487616, 0.642166, 0.056570) |e|*Ang

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

Kinetic:       -327.770407
Potential:      +57.081596
External:        +0.000000
XC:             +95.553386
Entropy (-ST):   -3.507123
Local:           -4.508351
--------------------------
Free energy:   -183.150900
Extrapolated:  -181.397338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51296    1.41390
  0   470     -0.50398    1.37599
  0   471     -0.48992    1.31410
  0   472     -0.47289    1.23545

  1   469     -0.45802    1.16410
  1   470     -0.44223    1.08644
  1   471     -0.42907    1.02084
  1   472     -0.41451    0.94808


Fermi level: -0.42490

No gap

Forces in eV/Ang:
  0 Pd   -0.01291   -0.01210   -0.01011
  1 Pd   -0.01271    0.01452    0.00831
  2 Pd    0.00499    0.01277   -0.02392
  3 Pd    0.01980    0.00200   -0.00282
  4 Pd    0.00086    0.03771   -0.00533
  5 Pd   -0.03647    0.04316    0.02189
  6 Pd    0.01402    0.04721    0.04377
  7 Pd   -0.01586    0.03488    0.01213
  8 Au   -0.01632    0.03684    0.03744
  9 Pd   -0.01604   -0.02023    0.01002
 10 Au    0.01852    0.05163   -0.01372
 11 Pd    0.02963   -0.07168    0.03469
 12 Au    0.02076   -0.01732    0.06201
 13 Pd   -0.00225   -0.03144   -0.00133
 14 Pd   -0.01848   -0.03054    0.03566
 15 Pd   -0.00175    0.01016    0.00941
 16 Au    0.00337   -0.00823   -0.04663
 17 Pd    0.00901    0.00252    0.01190
 18 Pd   -0.01954   -0.01708    0.01226
 19 Pd   -0.01867   -0.04284    0.00465
 20 Au    0.00696   -0.01771    0.01640
 21 Pd   -0.02394   -0.03227   -0.05103
 22 Au    0.00352   -0.05383    0.01523
 23 Pd   -0.01089    0.01151   -0.01202
 24 Pd   -0.02721    0.00782   -0.01922
 25 Pd    0.00300   -0.01160    0.01404
 26 Pd   -0.01578    0.01433   -0.01260
 27 Pd   -0.01260    0.00927    0.00909
 28 Pd   -0.00638   -0.01293    0.01775
 29 Pd   -0.00583    0.02935   -0.00461
 30 Pd    0.01294    0.01159    0.04177
 31 Pd    0.01578    0.01192   -0.03937
 32 Au    0.00322    0.00686   -0.03592
 33 Pd   -0.00077   -0.00026   -0.03441
 34 Pd   -0.01149    0.00925   -0.00039
 35 Au    0.01296    0.02908    0.01355
 36 Pd    0.01878    0.03018    0.00578
 37 Au   -0.01536    0.00736   -0.02459
 38 Pd    0.02714    0.05529   -0.04501
 39 Pd   -0.00735    0.03138   -0.04208
 40 Pd   -0.02695   -0.04105    0.02621
 41 Au    0.00430    0.04240    0.04236
 42 Pd    0.00858   -0.02542    0.04150
 43 Au   -0.02162   -0.01800    0.07960
 44 Au    0.00623    0.01655    0.05756
 45 Pd    0.00536   -0.03186    0.00953
 46 Pd    0.01552    0.03134    0.00451
 47 Pd   -0.01822   -0.01174    0.02191
 48 Pd    0.02186   -0.00541   -0.00096
 49 Pd    0.00603   -0.00860    0.00474
 50 Au    0.00884   -0.00681   -0.06777
 51 Pd    0.01762   -0.01076   -0.07952
 52 Pd    0.00055   -0.06883   -0.02301
 53 Pd    0.01866   -0.02178   -0.04213
 54 Pd   -0.01990   -0.04875    0.00165
 55 Pd    0.00409   -0.02748   -0.03997
 56 Pd    0.03171    0.03118   -0.07133
 57 Pd    0.00447   -0.04526   -0.02263
 58 Pd    0.00989    0.02442   -0.06106
 59 Pd    0.01612    0.04374   -0.00089
 60 Pd   -0.01954    0.01245    0.05299
 61 Pd    0.00441    0.01172   -0.00367
 62 Pd    0.00114   -0.02273    0.03465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717375    0.014491    9.997236    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134797    2.440772    9.975857    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541052   -0.007139    9.995271    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.936557    2.448015    9.998471    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362781    3.256892   12.317054    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957722    0.803861   12.294654    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555110    3.265948   12.314171    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129401    0.793740   12.298095    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.537104    1.640438   14.639285    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987668    4.133770   14.724139    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.395615    1.640241   14.630833    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.767660    4.126918   14.723620    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.190880    4.928396   17.044071    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817394    2.413694   16.945864    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.976391    2.428553   16.965194    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.523095    4.885374    9.985503    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.985819    7.386747    9.864930    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377613    4.909216    9.973750    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.822204    7.397420    9.994980    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.228114    8.211355   12.331263    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.800185    5.754915   12.330395    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.374164    8.206198   12.323017    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.941303    5.732513   12.329680    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.371354    6.528512   14.720323    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792102    8.971021   14.614852    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216002    6.555052   14.649828    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.638634    8.979231   14.618392    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.376221   -0.019935   16.947459    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.644541    7.387381   16.930407    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545591   -0.032218   16.948137    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.802461    7.411939   16.923185    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.354540   -0.007971   10.009113    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.783379    2.452374    9.855782    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.870481    0.005460    9.993600    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.304607    2.443187    9.961885    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.726154    3.287331   12.298049    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.278336    0.787750   12.305918    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.199214    3.260536   12.312996    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790107    0.792408   12.299964    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.208226    1.625149   14.631791    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.614789    4.124204   14.656236    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.680937    1.626932   14.660166    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.137642    4.131852   14.653578    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.574625    4.948906   17.046041    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.110738    2.452600   17.124733    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701706    4.937173   16.943480    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.255524    2.450658   16.971948    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.242050    4.940773    9.980843    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.614308    7.379209   10.021774    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.688831    4.916047    9.977546    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.099111    7.372148    9.891219    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528491    8.206477   12.310153    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112436    5.761710   12.315178    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.057418    8.195738   12.326919    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.650779    5.771507   12.336413    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055881    6.555897   14.621267    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.476028    8.989961   14.625294    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.536657    6.555694   14.643920    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949733    8.981084   14.611165    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.695631   -0.033071   16.961862    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.947950    7.420989   16.921831    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865438   -0.012507   16.935802    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.106938    7.395060   16.927669    ( 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 18:07:38  -181.835762  -2.63
iter:   2 18:10:47  -181.593596  -2.93  -2.48
iter:   3 18:13:55  -181.441203c -3.77  -2.75
iter:   4 18:17:05  -181.459191c -4.32  -3.01
iter:   5 18:20:14  -181.421511c -4.67  -2.90
iter:   6 18:23:21  -181.416550c -4.68  -3.24
iter:   7 18:26:27  -181.415604c -5.00  -3.41
iter:   8 18:29:39  -181.414781c -5.40  -3.52
iter:   9 18:32:53  -181.414755c -5.74  -3.59
iter:  10 18:36:03  -181.416536c -5.51  -3.67
iter:  11 18:39:12  -181.415370c -5.64  -3.49
iter:  12 18:42:27  -181.414042c -6.02  -3.71
iter:  13 18:45:36  -181.414121c -6.47  -3.96
iter:  14 18:48:44  -181.413981c -6.67  -4.01c
iter:  15 18:51:57  -181.413977c -6.49  -4.08c
iter:  16 18:55:08  -181.413755c -6.65  -4.18c
iter:  17 18:58:20  -181.413920c -6.96  -4.13c
iter:  18 19:01:30  -181.413723c -7.14  -4.29c
iter:  19 19:04:39  -181.413746c -7.33  -4.43c
iter:  20 19:07:52  -181.413704c -7.34  -4.50c
iter:  21 19:11:05  -181.413729c -7.44c -4.57c

Converged after 21 iterations.

Dipole moment: (-29.203967, 0.912544, 0.055172) |e|*Ang

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

Kinetic:       -331.872692
Potential:      +60.437067
External:        +0.000000
XC:             +96.295245
Entropy (-ST):   -3.499564
Local:           -4.523567
--------------------------
Free energy:   -183.163511
Extrapolated:  -181.413729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51426    1.40753
  0   470     -0.50756    1.37920
  0   471     -0.49282    1.31443
  0   472     -0.47568    1.23524

  1   469     -0.45863    1.15330
  1   470     -0.44499    1.08610
  1   471     -0.43171    1.01990
  1   472     -0.41720    0.94737


Fermi level: -0.42773

No gap

Forces in eV/Ang:
  0 Pd   -0.01723   -0.00782    0.00697
  1 Pd   -0.00717    0.02480    0.05600
  2 Pd    0.00022    0.01503    0.02698
  3 Pd    0.01432    0.01383    0.02685
  4 Pd   -0.01791    0.02038   -0.00042
  5 Pd   -0.03000    0.02200   -0.00537
  6 Pd   -0.00356    0.01939    0.00871
  7 Pd   -0.00904    0.01184   -0.00841
  8 Au    0.03360   -0.00625    0.00128
  9 Pd   -0.00455   -0.01705   -0.00929
 10 Au   -0.00723    0.01537    0.00017
 11 Pd    0.02715   -0.03810    0.00083
 12 Au    0.02197   -0.02389    0.00559
 13 Pd   -0.00619   -0.00577    0.00371
 14 Pd   -0.00534   -0.00142    0.04361
 15 Pd    0.01659   -0.00376    0.00463
 16 Au   -0.00699   -0.01511   -0.01057
 17 Pd    0.00057   -0.00271    0.00007
 18 Pd   -0.01169   -0.02554    0.00912
 19 Pd   -0.01250   -0.01647   -0.01825
 20 Au    0.01208   -0.00889    0.04706
 21 Pd    0.00067    0.01456   -0.04083
 22 Au   -0.00292   -0.04252    0.02967
 23 Pd    0.00297    0.03285   -0.02023
 24 Pd   -0.02829   -0.00592   -0.00277
 25 Pd   -0.00997   -0.00007    0.02693
 26 Pd   -0.00007    0.00117   -0.01092
 27 Pd    0.00136   -0.00134   -0.02373
 28 Pd    0.00068   -0.00846    0.00248
 29 Pd   -0.01049    0.01513    0.00916
 30 Pd   -0.00788   -0.00139    0.02186
 31 Pd    0.01487    0.02365   -0.02710
 32 Au   -0.00416   -0.00104    0.01252
 33 Pd    0.01172    0.01218   -0.04471
 34 Pd   -0.00499    0.00486    0.01978
 35 Au    0.00106    0.01341    0.01676
 36 Pd    0.02725    0.01681   -0.00794
 37 Au    0.02928    0.01064   -0.00391
 38 Pd    0.00673    0.01797   -0.03375
 39 Pd    0.01621    0.00887   -0.01009
 40 Pd   -0.00777   -0.02620    0.01701
 41 Au   -0.03757    0.01101    0.00390
 42 Pd   -0.02534    0.01945    0.01413
 43 Au   -0.01623   -0.01290    0.02338
 44 Au    0.00531    0.01490    0.02787
 45 Pd   -0.00813   -0.02308    0.01862
 46 Pd    0.00655    0.02133    0.01194
 47 Pd   -0.02238   -0.00179    0.00470
 48 Pd    0.02078   -0.01469   -0.00307
 49 Pd    0.00724   -0.00998    0.01064
 50 Au    0.00089   -0.00989   -0.03321
 51 Pd    0.01044    0.00935   -0.02880
 52 Pd   -0.00140   -0.06476    0.00643
 53 Pd   -0.00712   -0.00363   -0.02839
 54 Pd   -0.01009   -0.03530   -0.00105
 55 Pd    0.00460   -0.01088   -0.02440
 56 Pd    0.02977    0.00799   -0.05939
 57 Pd    0.00156   -0.00227   -0.00803
 58 Pd   -0.00137    0.01851   -0.01971
 59 Pd    0.00441    0.03310   -0.01349
 60 Pd   -0.00278   -0.00494    0.01165
 61 Pd    0.00761    0.01685   -0.03728
 62 Pd    0.00251   -0.01770   -0.00519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716037    0.013835    9.996626    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134126    2.442877    9.980246    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541229   -0.005471    9.996052    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938094    2.449100   10.000491    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362293    3.260327   12.316033    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953600    0.807226   12.295528    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555938    3.269415   12.318540    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127640    0.796323   12.298562    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.538372    1.641913   14.643897    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987198    4.132279   14.730554    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.393613    1.642372   14.629236    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771262    4.122823   14.729775    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.192809    4.926737   17.053551    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817807    2.408706   16.947509    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.975196    2.424893   16.972211    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.524146    4.885324    9.986083    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.985585    7.384135    9.856250    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378153    4.909281    9.974351    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.821074    7.395284    9.996762    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.226310    8.208737   12.330062    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.800416    5.752639   12.337526    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371784    8.204169   12.315118    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.941809    5.728302   12.331706    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.371030    6.530274   14.721379    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787600    8.970784   14.612494    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214730    6.552873   14.655454    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.638680    8.980902   14.615961    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.375826   -0.020837   16.943973    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.644949    7.385930   16.930379    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.544195   -0.029826   16.947632    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803086    7.414006   16.926923    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.355970   -0.005594   10.004861    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.783225    2.453090    9.848658    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.871557    0.006481    9.986430    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.304006    2.443865    9.962462    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.726099    3.289175   12.301485    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282363    0.791476   12.304820    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.200329    3.262001   12.309537    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790992    0.796760   12.291491    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.210562    1.626840   14.627899    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.611458    4.120474   14.660151    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.678633    1.631137   14.664762    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.136648    4.132235   14.661035    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.573214    4.948071   17.057727    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.111468    2.454546   17.138187    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701524    4.934338   16.945446    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.256069    2.453983   16.974930    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.239901    4.940373    9.982602    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.616792    7.378067   10.022742    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689101    4.914791    9.977442    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.099964    7.370736    9.879657    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530012    8.204896   12.298763    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112967    5.754949   12.312376    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.059181    8.194977   12.320477    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.648667    5.765643   12.337286    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057187    6.553609   14.617165    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480064    8.991399   14.615694    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.536566    6.553092   14.643666    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949807    8.983031   14.605136    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696731   -0.028124   16.960571    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.945492    7.423819   16.924486    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.866485   -0.010892   16.930193    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.106485    7.393116   16.926676    ( 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 19:15:40  -181.639324  -3.07
iter:   2 19:18:52  -182.916220  -2.98  -2.62
iter:   3 19:21:56  -181.531798  -3.29  -2.24
iter:   4 19:25:08  -181.423885  -4.27  -2.80
iter:   5 19:28:17  -181.423156c -4.90  -3.37
iter:   6 19:31:28  -181.421137c -5.34  -3.40
iter:   7 19:34:35  -181.420106c -5.22  -3.52
iter:   8 19:37:42  -181.419971c -5.65  -3.72
iter:   9 19:40:53  -181.419855c -6.20  -3.81
iter:  10 19:43:58  -181.419553c -6.12  -3.88
iter:  11 19:47:08  -181.420196c -6.10  -3.89
iter:  12 19:50:15  -181.419524c -6.51  -3.91
iter:  13 19:53:26  -181.419520c -6.84  -4.15c
iter:  14 19:56:36  -181.419508c -7.12  -4.19c
iter:  15 19:59:50  -181.419501c -7.08  -4.27c
iter:  16 20:03:04  -181.419329c -7.10  -4.30c
iter:  17 20:06:20  -181.419439c -7.30  -4.49c
iter:  18 20:09:33  -181.419298c -7.27  -4.46c
iter:  19 20:12:45  -181.419333c -7.78c -4.60c

Converged after 19 iterations.

Dipole moment: (-29.624511, 0.560426, 0.054358) |e|*Ang

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

Kinetic:       -333.483173
Potential:      +61.756853
External:        +0.000000
XC:             +96.576500
Entropy (-ST):   -3.496609
Local:           -4.521209
--------------------------
Free energy:   -183.167637
Extrapolated:  -181.419333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51438    1.40287
  0   470     -0.50951    1.38227
  0   471     -0.49409    1.31456
  0   472     -0.47655    1.23351

  1   469     -0.45873    1.14772
  1   470     -0.44646    1.08723
  1   471     -0.43318    1.02107
  1   472     -0.41837    0.94707


Fermi level: -0.42897

No gap

Forces in eV/Ang:
  0 Pd   -0.00738   -0.00489   -0.00002
  1 Pd   -0.00149    0.01645    0.05169
  2 Pd   -0.00262    0.00546    0.03212
  3 Pd    0.00417    0.01094    0.02444
  4 Pd   -0.00127   -0.00749    0.01285
  5 Pd   -0.00525   -0.00770   -0.01675
  6 Pd   -0.01717   -0.01067    0.00880
  7 Pd    0.00220   -0.00512    0.00938
  8 Au   -0.00664   -0.01335   -0.01056
  9 Pd    0.00019    0.00248   -0.00577
 10 Au    0.02458   -0.00297   -0.00077
 11 Pd    0.00624   -0.01534   -0.01313
 12 Au    0.00699   -0.01112   -0.01510
 13 Pd   -0.00881    0.00625   -0.00412
 14 Pd    0.00509    0.01297    0.03009
 15 Pd    0.01809   -0.00470   -0.00226
 16 Au   -0.00936   -0.01203    0.00762
 17 Pd    0.00304    0.00028    0.00213
 18 Pd   -0.00050   -0.02232    0.00638
 19 Pd    0.00262   -0.00532   -0.00552
 20 Au    0.00531    0.00727    0.03037
 21 Pd    0.00758    0.01948   -0.01267
 22 Au   -0.00271    0.00075    0.02729
 23 Pd   -0.00169    0.02667   -0.01624
 24 Pd   -0.00646   -0.00186   -0.00089
 25 Pd    0.00344    0.01715    0.01889
 26 Pd    0.00221   -0.03021   -0.01574
 27 Pd    0.01150   -0.01535   -0.03415
 28 Pd    0.00398    0.00191   -0.00999
 29 Pd   -0.00724   -0.00552    0.00976
 30 Pd   -0.01599   -0.00610    0.00492
 31 Pd    0.00380    0.01257   -0.01457
 32 Au   -0.00284    0.00215    0.02617
 33 Pd    0.01320    0.00740   -0.03215
 34 Pd    0.00240    0.00442    0.01521
 35 Au    0.00554   -0.00047    0.01825
 36 Pd    0.00155   -0.00820   -0.01504
 37 Au    0.01103   -0.00644    0.01084
 38 Pd   -0.00011   -0.00155   -0.00452
 39 Pd   -0.01566   -0.00388   -0.00509
 40 Pd    0.00269    0.00974    0.01058
 41 Au    0.00583   -0.00738   -0.00935
 42 Pd   -0.01848    0.01616    0.00183
 43 Au   -0.00423   -0.00012   -0.01316
 44 Au    0.00390    0.00367    0.00035
 45 Pd   -0.00933   -0.00122    0.01717
 46 Pd    0.00019    0.00320    0.02009
 47 Pd   -0.01848    0.00651   -0.00391
 48 Pd    0.01032   -0.01028   -0.00299
 49 Pd    0.00391   -0.00575    0.00864
 50 Au   -0.00352   -0.00620   -0.00284
 51 Pd   -0.00020    0.01067    0.00007
 52 Pd   -0.00264   -0.00819    0.01601
 53 Pd   -0.01567   -0.00423   -0.00989
 54 Pd    0.00154    0.01219    0.00569
 55 Pd   -0.01113    0.01262   -0.01432
 56 Pd    0.00647   -0.00381   -0.04188
 57 Pd    0.00626    0.01720   -0.00303
 58 Pd   -0.00327   -0.00465   -0.00620
 59 Pd   -0.00381    0.01000   -0.01234
 60 Pd    0.00581   -0.00923   -0.01773
 61 Pd    0.00164    0.00289   -0.03843
 62 Pd    0.00282   -0.00164   -0.02825

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714694    0.012864    9.996386    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133576    2.445521    9.987550    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540916   -0.004322    9.999872    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.939288    2.450759   10.003740    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362254    3.260766   12.317422    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951966    0.807406   12.294424    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554068    3.269460   12.321059    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127289    0.796588   12.300227    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.538122    1.640654   14.643937    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.986803    4.131731   14.730398    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.395375    1.642631   14.628608    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773224    4.119601   14.728723    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.194389    4.924901   17.053402    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816595    2.408587   16.947658    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.975256    2.425664   16.977373    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.526732    4.885192    9.986157    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.984115    7.381873    9.856330    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378697    4.909450    9.975170    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.820341    7.391800    9.998062    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225827    8.207117   12.329134    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.801078    5.752523   12.342833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.372060    8.205642   12.311465    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.941854    5.727090   12.335439    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.370820    6.533941   14.718599    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.785782    8.971115   14.611803    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214727    6.554242   14.658885    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.638763    8.978451   14.613581    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377052   -0.022631   16.939147    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.645386    7.385557   16.929545    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.542931   -0.029368   16.948593    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801351    7.413329   16.928984    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.357129   -0.003482   10.001837    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.783055    2.453633    9.851422    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.873245    0.007465    9.980823    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.303844    2.444804    9.964767    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.726360    3.289750   12.304958    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283588    0.791817   12.303101    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.202017    3.262005   12.309980    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791349    0.797988   12.288859    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209683    1.627019   14.626093    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.611117    4.120156   14.662028    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.678856    1.631556   14.664708    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.134045    4.133737   14.662988    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.571900    4.947496   17.058334    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.112215    2.455503   17.139829    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700457    4.933201   16.948095    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.256665    2.455268   16.977798    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.236802    4.940654    9.982971    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.618944    7.376519   10.022309    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689777    4.913726    9.978719    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.100067    7.369721    9.877470    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.530464    8.205577   12.295664    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112975    5.751811   12.313527    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.057986    8.194322   12.317387    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.647952    5.764820   12.337986    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.056281    6.554350   14.614549    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.481827    8.991601   14.608130    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537274    6.554177   14.642991    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949604    8.983591   14.602775    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696671   -0.025115   16.958690    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.945580    7.422879   16.923700    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.866938   -0.010001   16.924481    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.106875    7.392097   16.923465    ( 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 20:17:19  -181.477225  -3.58
iter:   2 20:20:33  -182.173649  -3.42  -2.92
iter:   3 20:23:37  -181.429215  -3.77  -2.37
iter:   4 20:26:43  -181.423025  -4.93  -3.34
iter:   5 20:29:52  -181.422704c -5.57  -3.66
iter:   6 20:33:02  -181.422455c -5.75  -3.75
iter:   7 20:36:10  -181.422435c -5.83  -3.89
iter:   8 20:39:18  -181.422461c -6.24  -4.05c
iter:   9 20:42:24  -181.422272c -6.51  -4.15c
iter:  10 20:45:32  -181.422500c -6.72  -4.11c
iter:  11 20:48:38  -181.422281c -6.69  -4.18c
iter:  12 20:51:46  -181.422207c -6.95  -4.40c
iter:  13 20:54:52  -181.422230c -7.31  -4.49c
iter:  14 20:57:59  -181.422234c -7.60c -4.57c

Converged after 14 iterations.

Dipole moment: (-29.689457, 0.247407, 0.053426) |e|*Ang

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

Kinetic:       -333.050652
Potential:      +61.384872
External:        +0.000000
XC:             +96.509330
Entropy (-ST):   -3.496122
Local:           -4.517723
--------------------------
Free energy:   -183.170295
Extrapolated:  -181.422234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51380    1.40104
  0   470     -0.50972    1.38381
  0   471     -0.49389    1.31432
  0   472     -0.47580    1.23066

  1   469     -0.45824    1.14606
  1   470     -0.44638    1.08760
  1   471     -0.43335    1.02265
  1   472     -0.41805    0.94621


Fermi level: -0.42882

No gap

Forces in eV/Ang:
  0 Pd    0.00935   -0.00005   -0.00719
  1 Pd    0.00097    0.00013    0.02167
  2 Pd   -0.00548   -0.00428    0.01428
  3 Pd   -0.00566    0.00172    0.00790
  4 Pd    0.00060   -0.00623    0.01124
  5 Pd    0.01791   -0.01739   -0.00660
  6 Pd   -0.00069   -0.00699    0.00814
  7 Pd   -0.00022   -0.01566    0.00112
  8 Au    0.01570   -0.00493    0.01420
  9 Pd    0.00117   -0.00367    0.00928
 10 Au   -0.01343   -0.01138    0.01060
 11 Pd   -0.00812    0.01663   -0.00770
 12 Au   -0.01255    0.00359   -0.01300
 13 Pd   -0.00638    0.00648   -0.00076
 14 Pd    0.00946    0.00520   -0.00724
 15 Pd    0.00747   -0.00298    0.00222
 16 Au   -0.00268   -0.00579    0.01188
 17 Pd    0.00295    0.00384    0.01384
 18 Pd    0.00497   -0.00426    0.00454
 19 Pd    0.00492    0.00135   -0.00603
 20 Au    0.00004    0.00282    0.00285
 21 Pd    0.00584    0.00613   -0.00071
 22 Au   -0.00019    0.01109   -0.00058
 23 Pd    0.00501    0.00332    0.00202
 24 Pd    0.01035   -0.00752    0.01434
 25 Pd   -0.00485    0.00743    0.01171
 26 Pd   -0.00126   -0.00504    0.00118
 27 Pd    0.00615   -0.01251   -0.02537
 28 Pd    0.00290    0.01143   -0.00461
 29 Pd    0.00654   -0.01129   -0.00175
 30 Pd   -0.01271   -0.00713   -0.00660
 31 Pd   -0.00483   -0.00171   -0.00445
 32 Au    0.00161    0.00396    0.01647
 33 Pd    0.00328    0.00005   -0.01116
 34 Pd    0.00866    0.00747    0.01153
 35 Au   -0.01253   -0.00207    0.00875
 36 Pd   -0.01413   -0.00972   -0.01118
 37 Au    0.00661    0.00062    0.00744
 38 Pd   -0.00186   -0.01914   -0.00645
 39 Pd    0.00795   -0.00323    0.00753
 40 Pd    0.00580    0.01104    0.00434
 41 Au   -0.00821   -0.00496    0.00282
 42 Pd    0.00013    0.00941    0.00405
 43 Au    0.00705    0.00912   -0.01717
 44 Au    0.00491   -0.00420   -0.00886
 45 Pd   -0.00035    0.01496    0.00932
 46 Pd   -0.00419   -0.01683    0.00315
 47 Pd   -0.00163    0.00417    0.00591
 48 Pd   -0.00430   -0.00075   -0.00309
 49 Pd   -0.00144   -0.00408    0.01091
 50 Au   -0.00331   -0.00148    0.01025
 51 Pd   -0.00787    0.00462   -0.00222
 52 Pd    0.00257    0.02702    0.00366
 53 Pd   -0.00316    0.00309   -0.01271
 54 Pd    0.00041    0.01562   -0.00530
 55 Pd   -0.00310    0.00950    0.00731
 56 Pd   -0.01100   -0.01168   -0.00742
 57 Pd   -0.00108    0.01083    0.00247
 58 Pd    0.00189   -0.00394    0.00319
 59 Pd   -0.00929   -0.00878   -0.00690
 60 Pd    0.00512   -0.00632   -0.01783
 61 Pd   -0.00412   -0.00836   -0.01854
 62 Pd    0.00358    0.01078   -0.02293

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    74.310    74.310   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    377.589   377.589   1.1% |
Hamiltonian:                                39.105     0.180   0.0% |
 Atomic:                                     4.845     2.923   0.0% |
  XC Correction:                             1.922     1.922   0.0% |
 Calculate atomic Hamiltonians:             25.691    25.691   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.112     0.112   0.0% |
 XC 3D grid:                                 8.273     8.273   0.0% |
LCAO initialization:                       272.170     0.443   0.0% |
 LCAO eigensolver:                          13.029     0.004   0.0% |
  Calculate projections:                     0.226     0.226   0.0% |
  DenseAtomicCorrection:                     0.187     0.187   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           3.256     3.256   0.0% |
  Potential matrix:                          9.258     9.258   0.0% |
  Sum over cells:                            0.080     0.080   0.0% |
 LCAO to grid:                             255.252   255.252   0.8% |
 Set positions (LCAO WFS):                   3.446     0.752   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.995     1.995   0.0% |
  ST tci:                                    0.554     0.554   0.0% |
  mktci:                                     0.141     0.141   0.0% |
PWDescriptor:                                0.758     0.758   0.0% |
Redistribute:                                0.083     0.083   0.0% |
SCF-cycle:                               31951.967   784.868   2.4% ||
 Davidson:                               28249.432  6150.870  18.7% |------|
  Apply H:                                1975.553  1941.033   5.9% |-|
   HMM T:                                   34.519    34.519   0.1% |
  Subspace diag:                          4425.121     0.053   0.0% |
   calc_h_matrix:                         2903.057   879.687   2.7% ||
    Apply H:                              2023.370  1985.658   6.0% |-|
     HMM T:                                 37.712    37.712   0.1% |
   diagonalize:                             95.634    95.634   0.3% |
   rotate_psi:                            1426.376  1426.376   4.3% |-|
  calc. matrices:                         9679.264  5704.685  17.3% |------|
   Apply H:                               3974.579  3904.053  11.9% |----|
    HMM T:                                  70.526    70.526   0.2% |
  diagonalize:                            3121.851  3121.851   9.5% |---|
  rotate_psi:                             2896.774  2896.774   8.8% |---|
 Density:                                 1812.262     0.012   0.0% |
  Atomic density matrices:                   4.173     4.173   0.0% |
  Mix:                                     712.073   712.073   2.2% ||
  Multipole moments:                         0.261     0.261   0.0% |
  Pseudo density:                         1095.744  1095.735   3.3% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              993.956     4.016   0.0% |
  Atomic:                                  154.412   111.669   0.3% |
   XC Correction:                           42.743    42.743   0.1% |
  Calculate atomic Hamiltonians:           638.996   638.996   1.9% ||
  Communicate:                               0.376     0.376   0.0% |
  Poisson:                                   2.550     2.550   0.0% |
  XC 3D grid:                              193.606   193.606   0.6% |
 Orthonormalize:                           111.448     0.004   0.0% |
  calc_s_matrix:                            18.610    18.610   0.1% |
  inverse-cholesky:                          1.703     1.703   0.0% |
  projections:                              60.340    60.340   0.2% |
  rotate_psi_s:                             30.791    30.791   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     177.314   177.314   0.5% |
-------------------------------------------------------------------
Total:                                             32893.298 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 20:58:53 2023
