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

User:   lacmarco@node505.cluster
Date:   Mon Mar 27 12:18:16 2023
Arch:   x86_64
Pid:    35617
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.49 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    Pd     PPd    Pd     Pd       
                                                            
            Pd     Au    APd    APd    Pd     Pd            
       Pd     Pd    PAu    PPd    Pd     Au                 
                          Au     Pd     Pd     Au           
               Pd    PAu    PPd    PPd    Pd                
                                                            
                Au    PPd    PAu    PPd    Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Pd     Pd     Au     Pd                         
       Pd     Pd     Au     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 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au     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 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     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 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 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     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 12:25:29  -233.355735
iter:   2 12:28:14  -216.685380  -1.34  -1.21
iter:   3 12:30:59  -204.054136  -1.17  -1.27
iter:   4 12:33:43  -219.537903  -0.77  -1.37
iter:   5 12:36:29  -192.590745  -1.27  -1.47
iter:   6 12:39:13  -185.288783  -2.06  -1.77
iter:   7 12:41:57  -182.746774  -2.31  -1.83
iter:   8 12:44:41  -181.941452  -2.10  -1.88
iter:   9 12:47:27  -182.106470  -2.43  -1.97
iter:  10 12:50:12  -180.712478  -2.73  -1.98
iter:  11 12:52:56  -180.700069  -3.10  -2.12
iter:  12 12:55:41  -180.525640c -3.08  -2.20
iter:  13 12:58:26  -180.425008c -3.24  -2.37
iter:  14 13:01:12  -180.397354c -3.62  -2.49
iter:  15 13:03:58  -180.515969c -3.49  -2.58
iter:  16 13:06:43  -180.361881c -3.77  -2.54
iter:  17 13:09:27  -180.293727c -3.84  -2.70
iter:  18 13:12:13  -180.280015c -4.22  -2.95
iter:  19 13:15:02  -180.271641c -4.74  -3.09
iter:  20 13:17:49  -180.272754c -5.02  -3.21
iter:  21 13:20:36  -180.276730c -4.68  -3.24
iter:  22 13:23:24  -180.272814c -5.22  -3.23
iter:  23 13:26:16  -180.270040c -5.46  -3.29
iter:  24 13:29:06  -180.270121c -5.92  -3.45
iter:  25 13:31:57  -180.269698c -5.78  -3.49
iter:  26 13:34:47  -180.269985c -5.90  -3.57
iter:  27 13:37:37  -180.270197c -5.86  -3.64
iter:  28 13:40:27  -180.270588c -6.12  -3.66
iter:  29 13:43:18  -180.269974c -6.05  -3.62
iter:  30 13:46:08  -180.269994c -6.36  -3.78
iter:  31 13:48:59  -180.270008c -6.31  -3.83
iter:  32 13:51:50  -180.270041c -6.60  -3.89
iter:  33 13:54:42  -180.270001c -6.81  -3.97
iter:  34 13:57:33  -180.270312c -6.58  -3.98
iter:  35 14:00:25  -180.269839c -6.69  -3.86
iter:  36 14:03:16  -180.269754c -6.94  -4.13c
iter:  37 14:06:08  -180.269667c -7.15  -4.20c
iter:  38 14:08:59  -180.269631c -7.58c -4.27c

Converged after 38 iterations.

Dipole moment: (-29.033950, -1.156129, 0.070772) |e|*Ang

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

Kinetic:       -297.599562
Potential:      +33.030583
External:        +0.000000
XC:             +90.530113
Entropy (-ST):   -3.487869
Local:           -4.486831
--------------------------
Free energy:   -182.013566
Extrapolated:  -180.269631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50243    1.47063
  0   470     -0.49370    1.43597
  0   471     -0.48425    1.39692
  0   472     -0.45973    1.28889

  1   469     -0.45000    1.24370
  1   470     -0.43078    1.15146
  1   471     -0.41747    1.08586
  1   472     -0.40648    1.03110


Fermi level: -0.40025

No gap

Forces in eV/Ang:
  0 Pd   -0.11871    0.00231    0.03650
  1 Pd   -0.14636    0.08064   -0.08657
  2 Au   -0.24121   -0.22685   -0.66932
  3 Au   -0.01992    0.24429   -0.84050
  4 Au    0.28209    0.28447    0.22258
  5 Au    0.04360   -0.17370    0.25983
  6 Pd   -0.22166    0.27217   -0.00493
  7 Pd   -0.30378   -0.14772    0.09596
  8 Au    0.06082    0.16051   -0.22480
  9 Pd    0.19718   -0.00080    0.30032
 10 Pd    0.27478    0.06674    0.28921
 11 Pd   -0.14570   -0.02937    0.32020
 12 Pd    0.01887    0.04368   -0.10494
 13 Pd    0.02852   -0.05952   -0.25056
 14 Pd    0.24163    0.11087   -0.07579
 15 Pd   -0.07021    0.12312    0.03018
 16 Pd    0.09747   -0.05614   -0.00474
 17 Pd    0.07815    0.20584   -0.06206
 18 Pd   -0.06977   -0.11065    0.08928
 19 Pd   -0.22616   -0.27684    0.18667
 20 Pd    0.11650    0.11471   -0.06139
 21 Pd    0.15691    0.09960   -0.16261
 22 Pd    0.01698   -0.06934   -0.20384
 23 Au    0.26461   -0.24994    0.39210
 24 Pd   -0.13260   -0.15380   -0.20944
 25 Pd   -0.02320    0.06963   -0.00523
 26 Pd    0.12654   -0.27767    0.09911
 27 Pd    0.13948    0.00528   -0.08708
 28 Pd    0.02988   -0.11682   -0.07176
 29 Au    0.07847   -0.31096    0.64414
 30 Pd    0.03097    0.00651   -0.10918
 31 Pd    0.26565   -0.07134   -0.24080
 32 Pd    0.22996   -0.05335   -0.08943
 33 Pd    0.01313    0.13380   -0.04225
 34 Pd   -0.07773   -0.05450   -0.02938
 35 Au    0.09730   -0.05116   -0.20048
 36 Pd   -0.01982   -0.02826    0.04630
 37 Pd   -0.05582   -0.05751   -0.13510
 38 Pd    0.31161    0.14052    0.08825
 39 Pd   -0.11141   -0.12753   -0.00708
 40 Au   -0.16464    0.08544    0.18384
 41 Pd   -0.23284   -0.27536   -0.06426
 42 Pd    0.09933    0.18594   -0.02234
 43 Pd   -0.03858    0.02250   -0.05268
 44 Au   -0.19706    0.24307    0.66845
 45 Pd   -0.01245    0.10401    0.08485
 46 Pd   -0.14318   -0.08436    0.05133
 47 Pd    0.00897    0.02042    0.08263
 48 Pd   -0.00872   -0.17581   -0.08038
 49 Pd   -0.01062    0.05939   -0.05121
 50 Pd   -0.01045   -0.10085   -0.15666
 51 Au    0.20274    0.13615   -0.21633
 52 Pd    0.01030   -0.16286   -0.13663
 53 Au   -0.10350   -0.21706   -0.01060
 54 Pd   -0.16573    0.10133   -0.08471
 55 Pd   -0.08526    0.07261    0.11813
 56 Pd   -0.06563    0.23246    0.26677
 57 Au   -0.13428   -0.18175    0.26804
 58 Pd    0.07985    0.34129    0.10739
 59 Pd   -0.21892   -0.13050    0.00764
 60 Pd   -0.00817    0.19257    0.00117
 61 Pd    0.04040    0.03324   -0.09111
 62 Pd   -0.06790    0.03285    0.00747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690401    0.000231   10.003650    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106400    2.465437    9.991343    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.515679   -0.022685    9.933068    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.956573    2.481802    9.915950    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.405539    3.304943   12.339090    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.962925    0.801754   12.342816    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517635    3.303713   12.316340    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.090658    0.804352   12.326429    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.545882    1.654299   14.611186    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978283    4.095540   14.663698    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.404808    1.644922   14.662586    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781523    4.092683   14.665686    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216745    4.919112   16.940003    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798946    2.451420   16.925442    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.982728    2.468459   16.942919    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.532780    4.927056   10.003018    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.968312    7.366502    9.999526    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.385144    4.935328    9.993794    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.789117    7.361052   10.008928    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.192242    8.163556   12.335500    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.807744    5.745339   12.310694    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.393021    8.201200   12.300572    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.960263    5.726935   12.296449    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.403791    6.527998   14.672875    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.782833    8.994984   14.612722    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.212538    6.559955   14.633142    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.646276    8.982597   14.643576    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.391278    0.000528   16.941789    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636611    7.360434   16.943321    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.547647   -0.031096   17.014912    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799191    7.372767   16.939579    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.403894   -0.007134    9.975920    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.819090    2.452038    9.991057    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866056    0.013380    9.995775    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.275734    2.451922    9.997062    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.712001    3.271380   12.296785    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281525    0.816298   12.321463    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209277    3.270745   12.303323    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.827255    0.833176   12.325657    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203717    1.625495   14.632957    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.617159    4.104164   14.652049    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.678987    1.610712   14.627239    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.130969    4.114214   14.631431    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.535943    4.916994   16.945230    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.101330    2.481679   17.017343    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701026    4.925145   16.958983    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.269189    2.448936   16.955631    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215755    4.916786   10.008263    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.632751    7.354535    9.991962    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701209    4.920683    9.994879    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119991    7.362031    9.984334    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.560074    8.204855   12.295199    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122066    5.717582   12.303169    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.042037    8.169534   12.315772    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.617050    5.744001   12.308362    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.043861    6.560253   14.645478    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.464588    9.033610   14.660343    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.526372    6.534817   14.660469    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966550    9.044493   14.644404    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.680380   -0.013050   16.951262    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.957748    7.391373   16.950615    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868783    0.003324   16.941387    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114246    7.375401   16.951245    ( 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 14:13:12  -189.049632  -1.49
iter:   2 14:16:04  -207.768105  -1.49  -1.88
iter:   3 14:18:55  -183.297436  -1.94  -1.63
iter:   4 14:21:47  -181.507612  -2.66  -2.14
iter:   5 14:24:38  -181.132637  -2.91  -2.32
iter:   6 14:27:32  -180.717308  -3.37  -2.38
iter:   7 14:30:26  -180.643055  -3.53  -2.65
iter:   8 14:33:20  -180.602047c -3.61  -2.76
iter:   9 14:36:16  -180.592134c -3.99  -2.92
iter:  10 14:39:10  -180.591421c -4.64  -3.03
iter:  11 14:42:05  -180.603620c -4.75  -3.08
iter:  12 14:45:02  -180.588422c -4.83  -2.99
iter:  13 14:47:59  -180.582984c -4.76  -3.13
iter:  14 14:50:55  -180.581856c -5.06  -3.34
iter:  15 14:53:49  -180.581361c -5.44  -3.40
iter:  16 14:56:44  -180.581972c -5.63  -3.48
iter:  17 14:59:40  -180.584526c -5.46  -3.53
iter:  18 15:02:37  -180.581034c -5.59  -3.38
iter:  19 15:05:33  -180.580446c -5.83  -3.58
iter:  20 15:08:28  -180.580169c -6.21  -3.76
iter:  21 15:11:23  -180.580087c -6.27  -3.81
iter:  22 15:14:19  -180.580355c -6.17  -3.88
iter:  23 15:17:09  -180.580693c -6.14  -3.97
iter:  24 15:20:01  -180.580241c -6.49  -3.80
iter:  25 15:22:51  -180.580258c -6.87  -4.00
iter:  26 15:25:43  -180.580269c -7.11  -4.12c
iter:  27 15:28:36  -180.580316c -7.08  -4.16c
iter:  28 15:31:29  -180.580460c -7.12  -4.22c
iter:  29 15:34:19  -180.580492c -7.27  -4.29c
iter:  30 15:37:11  -180.580509c -7.22  -4.20c
iter:  31 15:40:02  -180.580509c -7.51c -4.22c

Converged after 31 iterations.

Dipole moment: (-24.713897, 1.770917, 0.073520) |e|*Ang

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

Kinetic:       -311.476308
Potential:      +44.657222
External:        +0.000000
XC:             +92.411934
Entropy (-ST):   -3.497046
Local:           -4.424833
--------------------------
Free energy:   -182.329032
Extrapolated:  -180.580509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50971    1.47179
  0   470     -0.49918    1.42987
  0   471     -0.49204    1.40030
  0   472     -0.46549    1.28332

  1   469     -0.45731    1.24527
  1   470     -0.43793    1.15225
  1   471     -0.42404    1.08382
  1   472     -0.41552    1.04139


Fermi level: -0.40724

No gap

Forces in eV/Ang:
  0 Pd   -0.10230    0.02090   -0.01310
  1 Pd   -0.02560   -0.01653   -0.08200
  2 Au    0.00796   -0.02263   -0.21058
  3 Au    0.03048    0.00332   -0.23356
  4 Au   -0.08981   -0.04930   -0.07426
  5 Au    0.03018    0.05372   -0.26713
  6 Pd    0.13960   -0.01566   -0.13271
  7 Pd    0.01533   -0.07535   -0.08876
  8 Au   -0.10098   -0.03219    0.24607
  9 Pd    0.10621    0.01967    0.15356
 10 Pd    0.03448    0.00136    0.03001
 11 Pd    0.02360   -0.00192    0.19772
 12 Pd   -0.01941    0.04207    0.00139
 13 Pd    0.06538   -0.01459   -0.05459
 14 Pd    0.02396   -0.00047   -0.03999
 15 Pd   -0.03220    0.06655   -0.05291
 16 Pd    0.04651   -0.00430   -0.06700
 17 Pd    0.06241    0.04472   -0.04699
 18 Pd   -0.02141   -0.05810    0.00138
 19 Pd   -0.04320    0.02115   -0.03697
 20 Pd    0.00366    0.03188    0.06925
 21 Pd   -0.02605   -0.08116    0.01586
 22 Pd    0.04355    0.06327    0.07020
 23 Au   -0.09809   -0.08428    0.09117
 24 Pd    0.04180    0.02392    0.04616
 25 Pd    0.01530   -0.02066    0.00654
 26 Pd   -0.05375   -0.02191    0.14534
 27 Pd    0.03150   -0.01177    0.02576
 28 Pd    0.02400   -0.08650    0.01398
 29 Au   -0.02392    0.04273    0.20137
 30 Pd    0.03903    0.02186    0.00352
 31 Pd    0.04643    0.01645   -0.02352
 32 Pd    0.02555    0.00117   -0.05240
 33 Pd    0.02433    0.05242   -0.08284
 34 Pd   -0.02268   -0.02361   -0.04457
 35 Au   -0.13738    0.01414    0.06149
 36 Pd   -0.01051    0.04872   -0.00910
 37 Pd    0.10011    0.03707    0.03043
 38 Pd    0.00683    0.00822    0.02197
 39 Pd    0.01202    0.05382   -0.04318
 40 Au    0.00420   -0.05992   -0.07947
 41 Pd    0.00101    0.06638    0.10187
 42 Pd   -0.09408   -0.06764    0.06083
 43 Pd   -0.01788   -0.00990    0.06887
 44 Au   -0.02151   -0.04147    0.23134
 45 Pd   -0.01191    0.05914    0.06038
 46 Pd   -0.08090   -0.04955    0.01641
 47 Pd    0.00754   -0.01719    0.01275
 48 Pd   -0.03145   -0.04525   -0.05628
 49 Pd   -0.04085    0.02636   -0.06815
 50 Pd    0.01031   -0.03202   -0.08561
 51 Au    0.00493   -0.06587    0.08703
 52 Pd   -0.01694    0.08429   -0.02024
 53 Au    0.09952   -0.02968   -0.05393
 54 Pd   -0.03906   -0.09068    0.02133
 55 Pd   -0.01360   -0.01814   -0.00089
 56 Pd    0.04847   -0.01621   -0.02913
 57 Au    0.09225    0.15534   -0.10395
 58 Pd   -0.03367   -0.08874   -0.05557
 59 Pd    0.00080   -0.01100    0.02894
 60 Pd   -0.04003    0.12390    0.00117
 61 Pd    0.01108    0.01612    0.01151
 62 Pd   -0.04603    0.04479    0.06154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.677401    0.002524   10.002842    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101216    2.464989    9.981064    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.512543   -0.028883    9.899271    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.959531    2.486205    9.876840    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.400522    3.304336   12.334766    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.966901    0.804672   12.318305    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529022    3.306531   12.301943    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.087281    0.793778   12.318444    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.535997    1.653485   14.634005    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.993004    4.097648   14.685234    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.413077    1.646174   14.670612    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781656    4.091989   14.692315    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214964    4.924373   16.938416    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806470    2.448861   16.915405    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.989313    2.470244   16.937351    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.528144    4.936273    9.997811    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.974943    7.365108    9.992221    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.393170    4.943560    9.987697    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.785652    7.352953   10.010556    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.183837    8.161253   12.334604    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.810068    5.750677   12.317147    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.392809    8.194095   12.299590    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965242    5.732611   12.300645    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.397592    6.514768   14.689202    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.785146    8.995018   14.614233    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213804    6.558880   14.633761    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.642574    8.975635   14.660893    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.396985   -0.000654   16.943125    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639694    7.349169   16.943641    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.546367   -0.031637   17.047298    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803914    7.375233   16.938151    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.413301   -0.006541    9.969396    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.825653    2.451280    9.983924    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868898    0.021250    9.986140    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.272001    2.448473    9.991768    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.698794    3.272058   12.300098    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280064    0.821085   12.321248    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.219151    3.273791   12.304368    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.833152    0.836389   12.329489    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203169    1.629188   14.628183    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.614886    4.099116   14.646521    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.675241    1.613313   14.637163    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122465    4.109997   14.637622    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.533376    4.916299   16.951786    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.095748    2.481231   17.053365    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699536    4.933247   16.966901    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.258092    2.442195   16.958251    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.216717    4.915270   10.011006    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.629215    7.346743    9.984560    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.696627    4.924510    9.986680    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120930    7.356907    9.972506    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.563963    8.200004   12.301005    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.120409    5.723976   12.298724    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.051058    8.162738   12.309780    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.610092    5.735898   12.309260    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.040982    6.559499   14.647339    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.468730    9.035711   14.661618    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.534100    6.548563   14.653694    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964241    9.040573   14.640188    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.676841   -0.016398   16.954510    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.953295    7.407926   16.950761    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870648    0.005613   16.941120    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.108157    7.380776   16.958006    ( 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 15:44:14  -182.857508  -2.19
iter:   2 15:47:07  -189.880989  -2.05  -2.16
iter:   3 15:49:58  -181.384148  -2.46  -1.88
iter:   4 15:52:51  -180.765445  -3.33  -2.42
iter:   5 15:55:41  -180.703589  -3.68  -2.74
iter:   6 15:58:32  -180.662696c -4.21  -2.83
iter:   7 16:01:22  -180.658202c -4.46  -3.05
iter:   8 16:04:15  -180.649372c -4.47  -3.13
iter:   9 16:07:06  -180.646936c -4.94  -3.30
iter:  10 16:09:58  -180.646711c -5.55  -3.42
iter:  11 16:12:50  -180.646034c -5.46  -3.47
iter:  12 16:15:42  -180.646048c -5.50  -3.53
iter:  13 16:18:35  -180.644544c -5.61  -3.60
iter:  14 16:21:29  -180.644685c -6.19  -3.87
iter:  15 16:24:23  -180.644242c -6.34  -3.96
iter:  16 16:27:13  -180.644194c -6.12  -3.99
iter:  17 16:30:05  -180.644069c -6.54  -4.16c
iter:  18 16:33:01  -180.644173c -6.79  -4.18c
iter:  19 16:35:59  -180.644010c -6.98  -4.14c
iter:  20 16:38:56  -180.644072c -7.10  -4.38c
iter:  21 16:41:54  -180.644030c -7.44c -4.47c

Converged after 21 iterations.

Dipole moment: (-24.939657, 1.503568, 0.075904) |e|*Ang

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

Kinetic:       -316.834970
Potential:      +49.012892
External:        +0.000000
XC:             +93.470644
Entropy (-ST):   -3.492921
Local:           -4.546136
--------------------------
Free energy:   -182.390490
Extrapolated:  -180.644030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51518    1.47268
  0   470     -0.50497    1.43213
  0   471     -0.49690    1.39874
  0   472     -0.47076    1.28347

  1   469     -0.46248    1.24496
  1   470     -0.44305    1.15173
  1   471     -0.42871    1.08101
  1   472     -0.42026    1.03895


Fermi level: -0.41247

No gap

Forces in eV/Ang:
  0 Pd   -0.02851   -0.00032   -0.02894
  1 Pd   -0.00116   -0.01318   -0.02361
  2 Au    0.02358    0.00532   -0.10871
  3 Au    0.01972   -0.00658   -0.13220
  4 Au   -0.02112   -0.03247   -0.06138
  5 Au   -0.04928    0.01923   -0.09071
  6 Pd    0.06166   -0.07825   -0.03229
  7 Pd    0.09825    0.03022   -0.05545
  8 Au   -0.01046   -0.04832    0.04230
  9 Pd   -0.03408   -0.01865    0.03884
 10 Pd   -0.10763   -0.05466   -0.12249
 11 Pd    0.01381    0.01087    0.01832
 12 Pd    0.00909    0.01373    0.05128
 13 Pd    0.03578   -0.00901    0.07619
 14 Pd   -0.01834   -0.02687    0.03890
 15 Pd    0.01021    0.01576   -0.04357
 16 Pd   -0.01061    0.01684   -0.05156
 17 Pd    0.01391   -0.03269   -0.01629
 18 Pd    0.00613    0.00445   -0.03502
 19 Pd    0.09936    0.10069   -0.07281
 20 Pd   -0.04428   -0.07112    0.09885
 21 Pd   -0.04806   -0.05796    0.05442
 22 Pd    0.03410   -0.00203    0.04990
 23 Au   -0.01886    0.01852    0.04567
 24 Pd    0.01895    0.02793    0.07919
 25 Pd   -0.00826   -0.02559   -0.00709
 26 Pd   -0.04058    0.10614   -0.01056
 27 Pd   -0.01889   -0.00768    0.05593
 28 Pd   -0.00615   -0.01513    0.06504
 29 Au   -0.00050    0.05598    0.12587
 30 Pd    0.02059    0.02690    0.03649
 31 Pd   -0.00643    0.00774   -0.00399
 32 Pd   -0.03355    0.02609   -0.01170
 33 Pd   -0.00602   -0.03489   -0.03334
 34 Pd    0.01410    0.01696   -0.05969
 35 Au    0.07817    0.00084   -0.00643
 36 Pd    0.00384   -0.00929    0.00151
 37 Pd   -0.07033    0.03468    0.02292
 38 Pd   -0.05201   -0.01686   -0.02848
 39 Pd    0.04903    0.02327   -0.04713
 40 Au    0.02166   -0.01158    0.03131
 41 Pd    0.06180    0.04442    0.09071
 42 Pd    0.00846   -0.03654    0.03736
 43 Pd   -0.02774    0.02765    0.01526
 44 Au   -0.01447   -0.03163    0.14642
 45 Pd   -0.01556   -0.02071    0.03590
 46 Pd   -0.01198    0.01559    0.02591
 47 Pd   -0.00005   -0.02887   -0.01339
 48 Pd   -0.01481    0.01519   -0.01653
 49 Pd   -0.02621   -0.01624   -0.04121
 50 Pd    0.02396    0.02850   -0.05684
 51 Au   -0.01795    0.00971   -0.06196
 52 Pd   -0.00390   -0.01465    0.02021
 53 Au   -0.02495    0.05486   -0.01674
 54 Pd    0.01897    0.00097    0.00937
 55 Pd    0.04560   -0.02889   -0.04077
 56 Pd   -0.00539   -0.04203   -0.06259
 57 Au   -0.02128   -0.01536   -0.00385
 58 Pd    0.02786   -0.04458   -0.05402
 59 Pd    0.04476    0.01982    0.02352
 60 Pd   -0.05233    0.05740    0.03641
 61 Pd   -0.00546    0.00457    0.03193
 62 Pd    0.00615    0.01257    0.03020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.667947    0.003416    9.999081    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098186    2.463594    9.973496    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.512925   -0.031948    9.868366    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.963087    2.488487    9.839909    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.397403    3.301573   12.326536    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.962542    0.807308   12.298489    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540127    3.299320   12.292078    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096608    0.792521   12.308796    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.531049    1.647965   14.647249    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.995712    4.096145   14.700410    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.404376    1.640172   14.660024    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782645    4.092915   14.707065    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215495    4.928451   16.943648    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814145    2.446375   16.919577    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.990978    2.468191   16.939589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.527180    4.942629    9.990409    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.976806    7.366358    9.982781    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.398569    4.943886    9.982862    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.784648    7.349653   10.007297    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.191712    8.171466   12.326117    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.806074    5.744510   12.331826    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.387545    8.184504   12.305145    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.971619    5.734255   12.307483    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.394185    6.510413   14.703648    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787728    8.997698   14.623644    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213147    6.555614   14.633089    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.636682    8.984658   14.667061    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.397667   -0.002065   16.950214    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.640322    7.342104   16.951551    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.546221   -0.026524   17.079656    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.808568    7.379641   16.941565    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.417727   -0.005722    9.964953    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.825334    2.453963    9.979100    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.869354    0.020758    9.977850    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.271848    2.448921    9.981979    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.703851    3.272155   12.299519    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.279851    0.821684   12.321606    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.213968    3.279057   12.306927    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.830692    0.836330   12.327931    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.208501    1.632896   14.620303    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.615793    4.096102   14.649247    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.680227    1.618430   14.652196    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120660    4.104732   14.644681    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528646    4.919618   16.956047    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.090606    2.478409   17.089900    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.696914    4.934467   16.975057    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.251345    2.440985   16.962842    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.217146    4.911145   10.010877    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625885    7.344560    9.979070    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.691435    4.924331    9.977928    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.124261    7.357879    9.959753    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.564381    8.200025   12.294360    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119310    5.723808   12.298730    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.050975    8.165715   12.305212    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.608775    5.733323   12.310334    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.045090    6.555963   14.643610    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.469355    9.032547   14.655727    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.533789    6.551152   14.651962    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.967254    9.035268   14.632296    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.679845   -0.015966   16.958812    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.944884    7.422843   16.955402    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870931    0.007290   16.944526    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.106113    7.384694   16.964558    ( 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 16:46:08  -181.555712  -2.48
iter:   2 16:48:59  -182.951144  -2.53  -2.33
iter:   3 16:51:50  -181.674785  -2.80  -2.16
iter:   4 16:54:42  -180.707797  -3.70  -2.31
iter:   5 16:57:35  -180.693464  -4.41  -3.03
iter:   6 17:00:28  -180.690120c -4.50  -3.13
iter:   7 17:03:23  -180.684735c -4.87  -3.20
iter:   8 17:06:18  -180.682333c -4.85  -3.33
iter:   9 17:09:13  -180.681972c -5.46  -3.48
iter:  10 17:12:08  -180.683597c -5.64  -3.55
iter:  11 17:15:02  -180.682275c -5.58  -3.50
iter:  12 17:17:57  -180.681247c -5.84  -3.57
iter:  13 17:20:53  -180.680454c -5.99  -3.86
iter:  14 17:23:48  -180.680628c -6.47  -3.96
iter:  15 17:26:42  -180.680357c -6.66  -4.05c
iter:  16 17:29:36  -180.680277c -6.67  -4.09c
iter:  17 17:32:30  -180.680095c -6.61  -4.06c
iter:  18 17:35:25  -180.680140c -6.87  -4.18c
iter:  19 17:38:22  -180.680075c -7.17  -4.30c
iter:  20 17:41:21  -180.680191c -6.98  -4.44c
iter:  21 17:44:19  -180.680179c -7.49c -4.61c

Converged after 21 iterations.

Dipole moment: (-26.266125, 1.368704, 0.075551) |e|*Ang

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

Kinetic:       -323.786630
Potential:      +54.778089
External:        +0.000000
XC:             +94.613409
Entropy (-ST):   -3.484134
Local:           -4.542980
--------------------------
Free energy:   -182.422246
Extrapolated:  -180.680179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51881    1.47429
  0   470     -0.50835    1.43277
  0   471     -0.49934    1.39543
  0   472     -0.47308    1.27931

  1   469     -0.46496    1.24145
  1   470     -0.44622    1.15143
  1   471     -0.43108    1.07680
  1   472     -0.42272    1.03511


Fermi level: -0.41569

No gap

Forces in eV/Ang:
  0 Pd    0.02397   -0.01575    0.00303
  1 Pd    0.02393   -0.00565   -0.01115
  2 Au    0.00426    0.02052   -0.05424
  3 Au   -0.00964   -0.00470   -0.06102
  4 Au   -0.02314   -0.02062   -0.01520
  5 Au   -0.04962    0.02293   -0.04137
  6 Pd    0.01048   -0.02715   -0.00070
  7 Pd    0.02902    0.01402   -0.01233
  8 Au   -0.00018   -0.00574   -0.01680
  9 Pd   -0.05701   -0.03554   -0.02880
 10 Pd   -0.04509   -0.02562   -0.05701
 11 Pd   -0.02500   -0.03252   -0.02555
 12 Pd    0.01580    0.00150    0.05178
 13 Pd   -0.01379   -0.03273    0.02657
 14 Pd   -0.01531   -0.03157    0.05202
 15 Pd    0.02143   -0.01425    0.00263
 16 Pd   -0.00871    0.00001   -0.01884
 17 Pd   -0.01204   -0.02450    0.01227
 18 Pd    0.00739    0.01690    0.01865
 19 Pd    0.01952    0.02685   -0.03672
 20 Pd   -0.00849   -0.00536    0.03323
 21 Pd    0.04423   -0.00209    0.02356
 22 Pd   -0.01548   -0.03825    0.00774
 23 Au    0.00837    0.04824    0.05024
 24 Pd    0.01669   -0.00023    0.02471
 25 Pd    0.01475    0.03333   -0.00231
 26 Pd   -0.01813    0.03939   -0.00953
 27 Pd   -0.02261   -0.00081    0.01000
 28 Pd   -0.00928    0.03906    0.01466
 29 Au    0.02370    0.01947    0.06031
 30 Pd    0.01292    0.02815    0.03894
 31 Pd   -0.01813    0.00306   -0.02574
 32 Pd   -0.02149    0.00679   -0.00568
 33 Pd   -0.01792   -0.02005   -0.01077
 34 Pd    0.00936    0.01654   -0.00210
 35 Au    0.06307   -0.02569   -0.01299
 36 Pd    0.04411    0.01469   -0.01105
 37 Pd   -0.02714   -0.00001   -0.00128
 38 Pd   -0.03159   -0.01218   -0.05184
 39 Pd   -0.00174   -0.02287    0.00167
 40 Au    0.03036    0.01956    0.03488
 41 Pd    0.05986    0.00481    0.02428
 42 Pd    0.05134   -0.03615    0.03427
 43 Pd   -0.03780    0.01973    0.00352
 44 Au    0.00452    0.00920    0.06918
 45 Pd   -0.00327   -0.03524    0.01178
 46 Pd    0.01906    0.02722    0.02934
 47 Pd   -0.01156   -0.00542    0.00562
 48 Pd    0.00579    0.02000   -0.00203
 49 Pd    0.00242   -0.01302   -0.00202
 50 Pd   -0.00335    0.02315   -0.01625
 51 Au   -0.03946   -0.00178   -0.08280
 52 Pd    0.02718   -0.03838   -0.01613
 53 Au   -0.03025    0.02669   -0.01022
 54 Pd    0.02272    0.02840   -0.00528
 55 Pd   -0.00122    0.00477   -0.00088
 56 Pd   -0.01868   -0.00642   -0.01490
 57 Au   -0.03094   -0.05654    0.02373
 58 Pd    0.02860    0.01345   -0.00347
 59 Pd    0.02299    0.01990    0.02143
 60 Pd   -0.03567    0.02120    0.02591
 61 Pd   -0.00931    0.01153   -0.02215
 62 Pd    0.00198   -0.00238   -0.00897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.665917    0.001920    9.998342    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099686    2.462277    9.967518    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.512996   -0.031156    9.844802    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.963328    2.489340    9.812623    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.391931    3.297613   12.321090    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.955193    0.812073   12.281436    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547321    3.294101   12.285995    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.102522    0.791755   12.302581    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.527355    1.645451   14.653797    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.991617    4.091135   14.705177    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.397489    1.635202   14.650867    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779389    4.088306   14.713401    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217477    4.930956   16.952133    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815917    2.440426   16.922192    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.990664    2.463485   16.946373    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.528947    4.944358    9.987626    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.977573    7.366372    9.975889    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.400106    4.942312    9.981959    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.784659    7.349355   10.009501    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.194642    8.177539   12.318338    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.804327    5.743379   12.341968    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.392454    8.179990   12.309811    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.972210    5.730547   12.311455    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.392912    6.513201   14.718345    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.791415    8.998431   14.630085    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215420    6.559296   14.632734    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631607    8.991120   14.671374    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.395883   -0.002831   16.953839    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639869    7.343281   16.955809    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.549262   -0.022388   17.104143    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.812747    7.385424   16.947769    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.418380   -0.004894    9.958642    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.823618    2.455475    9.975373    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867560    0.019562    9.971876    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.272300    2.450622    9.977906    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.711046    3.268658   12.298380    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.285823    0.825117   12.320031    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.211110    3.281165   12.307710    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.826772    0.835263   12.320926    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209538    1.631491   14.617379    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.619938    4.096903   14.653574    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.689356    1.621188   14.661970    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125524    4.097067   14.652935    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.521377    4.923143   16.959244    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.088689    2.478794   17.117600    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.695417    4.931587   16.980712    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.249768    2.443025   16.968860    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215814    4.908930   10.012275    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625022    7.345099    9.975629    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689357    4.923296    9.973446    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.124862    7.360289    9.951368    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.559632    8.198548   12.282191    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122550    5.719832   12.295401    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.048795    8.168803   12.301132    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.610124    5.734774   12.310102    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.045319    6.555529   14.642918    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467841    9.031205   14.652248    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.531156    6.547032   14.653198    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.971566    9.034752   14.628709    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.683186   -0.013726   16.963785    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.936512    7.433614   16.960369    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870089    0.009917   16.942181    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.104445    7.386630   16.966563    ( 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 17:48:32  -181.247884  -2.67
iter:   2 17:51:27  -180.921606  -2.81  -2.42
iter:   3 17:54:22  -181.006108c -3.57  -2.71
iter:   4 17:57:17  -180.715652c -4.04  -2.53
iter:   5 18:00:12  -180.703088c -4.72  -3.06
iter:   6 18:03:07  -180.696651c -4.60  -3.25
iter:   7 18:06:04  -180.695897c -4.99  -3.42
iter:   8 18:09:03  -180.695038c -5.54  -3.53
iter:   9 18:12:00  -180.695906c -5.84  -3.59
iter:  10 18:14:57  -180.698455c -5.61  -3.58
iter:  11 18:17:55  -180.695001c -5.59  -3.44
iter:  12 18:20:53  -180.694741c -6.04  -3.83
iter:  13 18:23:50  -180.694856c -6.57  -3.96
iter:  14 18:26:49  -180.694682c -6.65  -4.02c
iter:  15 18:29:48  -180.694807c -6.38  -4.11c
iter:  16 18:32:47  -180.694768c -6.57  -4.06c
iter:  17 18:35:46  -180.694564c -6.98  -4.06c
iter:  18 18:38:44  -180.694500c -7.31  -4.39c
iter:  19 18:41:42  -180.694501c -7.42c -4.46c

Converged after 19 iterations.

Dipole moment: (-27.018817, 1.186901, 0.074944) |e|*Ang

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

Kinetic:       -329.165580
Potential:      +59.306003
External:        +0.000000
XC:             +95.462321
Entropy (-ST):   -3.479766
Local:           -4.557362
--------------------------
Free energy:   -182.434384
Extrapolated:  -180.694501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52218    1.47397
  0   470     -0.51202    1.43362
  0   471     -0.50236    1.39358
  0   472     -0.47606    1.27710

  1   469     -0.46762    1.23770
  1   470     -0.45006    1.15333
  1   471     -0.43424    1.07532
  1   472     -0.42511    1.02980


Fermi level: -0.41915

No gap

Forces in eV/Ang:
  0 Pd    0.03446   -0.01674    0.00988
  1 Pd    0.02203    0.00104   -0.01028
  2 Au   -0.00847    0.01051   -0.01943
  3 Au   -0.01255    0.00262   -0.02155
  4 Au    0.01623    0.00336   -0.00032
  5 Au   -0.02773   -0.01192   -0.00004
  6 Pd   -0.03197   -0.00079    0.00171
  7 Pd   -0.00135   -0.00262    0.00487
  8 Au    0.02348   -0.01159   -0.01905
  9 Pd   -0.02304   -0.01407   -0.03706
 10 Pd   -0.01400   -0.01198   -0.01368
 11 Pd   -0.01788   -0.01099   -0.03713
 12 Pd    0.00272   -0.00765    0.01745
 13 Pd   -0.03374   -0.02558    0.00011
 14 Pd   -0.01235   -0.01355    0.03270
 15 Pd    0.01917   -0.02332    0.00921
 16 Pd    0.00563   -0.00935    0.00358
 17 Pd   -0.01953   -0.00942    0.02194
 18 Pd    0.00600    0.01430    0.02101
 19 Pd    0.00329    0.00094   -0.01137
 20 Pd   -0.00742   -0.00203    0.01687
 21 Pd    0.00429    0.01559    0.01309
 22 Pd   -0.01091   -0.00308    0.00554
 23 Au    0.00601   -0.00125    0.01716
 24 Pd    0.01384    0.00336    0.00971
 25 Pd    0.00141    0.01276    0.01283
 26 Pd    0.00286    0.01766   -0.03429
 27 Pd   -0.00700    0.00179   -0.00653
 28 Pd   -0.00170    0.04360   -0.00132
 29 Au    0.01047    0.00710    0.01133
 30 Pd    0.00836    0.02400    0.04178
 31 Pd   -0.02664    0.00402   -0.04389
 32 Pd   -0.00999   -0.00099   -0.00705
 33 Pd    0.00100    0.00646   -0.00963
 34 Pd    0.00437    0.00417    0.01640
 35 Au    0.02218    0.00336    0.00763
 36 Pd    0.01055   -0.01802    0.00290
 37 Pd    0.00303   -0.01516    0.01381
 38 Pd    0.00604   -0.00346   -0.03148
 39 Pd    0.00058   -0.02024   -0.00259
 40 Au   -0.00507    0.00922    0.00230
 41 Pd    0.01151   -0.01348    0.00036
 42 Pd    0.02806   -0.01418    0.01056
 43 Pd   -0.01931    0.00268    0.01481
 44 Au    0.02254    0.00969    0.01758
 45 Pd   -0.00251   -0.01119    0.00605
 46 Pd    0.01936    0.01626    0.01629
 47 Pd   -0.01145    0.01339    0.00870
 48 Pd    0.00705    0.01303   -0.00547
 49 Pd    0.01525   -0.00686    0.01493
 50 Pd   -0.02143   -0.00245   -0.01393
 51 Au    0.02494    0.00538   -0.00276
 52 Pd    0.00733   -0.02883   -0.00600
 53 Au   -0.03120    0.00630    0.01595
 54 Pd    0.02944    0.01019   -0.00216
 55 Pd   -0.00111    0.01403   -0.00186
 56 Pd   -0.00485   -0.00376   -0.01880
 57 Au   -0.01068   -0.01265   -0.00743
 58 Pd   -0.00250    0.02452   -0.01951
 59 Pd    0.00756    0.01971    0.01482
 60 Pd   -0.02082    0.00023    0.02404
 61 Pd   -0.00629    0.01216   -0.02703
 62 Pd   -0.00606   -0.00330   -0.01359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.668863   -0.000471    9.999177    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102691    2.461885    9.963815    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.512056   -0.029797    9.833806    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.962117    2.489941    9.800048    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.391891    3.296525   12.318735    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.949711    0.812208   12.274423    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546413    3.292160   12.283367    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.104464    0.790714   12.300604    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.528618    1.642757   14.655255    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.988349    4.088117   14.703114    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393655    1.632094   14.646396    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776498    4.085783   14.711974    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218208    4.931022   16.956809    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812702    2.435403   16.922783    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.989111    2.460406   16.952213    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.531671    4.942415    9.987430    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.978870    7.365196    9.973769    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.398558    4.940924    9.984105    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.785287    7.350660   10.012621    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.195983    8.179895   12.314205    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802702    5.742692   12.347881    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.393713    8.179893   12.313118    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.971518    5.729770   12.314037    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.392477    6.513023   14.725368    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.794595    8.999404   14.633791    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216234    6.561546   14.634354    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630052    8.995435   14.669130    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.394718   -0.002932   16.954418    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639715    7.348437   16.957187    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.551187   -0.019791   17.114316    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.815348    7.390362   16.955030    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.415453   -0.003985    9.951021    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.821951    2.455875    9.972978    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867436    0.020399    9.968201    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.272858    2.451470    9.978303    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.715029    3.268372   12.299565    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288590    0.823933   12.319973    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.211239    3.280208   12.310107    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.826425    0.834547   12.315103    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.210258    1.629069   14.615643    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.620408    4.097733   14.654470    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.693436    1.620877   14.665850    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.129658    4.092551   14.657101    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.516720    4.924446   16.962668    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.090871    2.479659   17.129780    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694515    4.929827   16.983666    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.251117    2.445309   16.972794    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214047    4.909832   10.013810    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625370    7.346604    9.973450    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.690337    4.922283    9.973454    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.122418    7.360424    9.946337    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.561755    8.198415   12.279197    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.124131    5.715670   12.293718    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.044839    8.170417   12.301665    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.614075    5.735702   12.309988    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.045377    6.556952   14.642265    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467211    9.030028   14.648330    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.529753    6.545591   14.651639    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.972182    9.036883   14.624452    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.685233   -0.010581   16.967356    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.931042    7.437763   16.964992    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869126    0.012341   16.938326    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.102855    7.387148   16.965992    ( 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 18:45:59  -180.840535  -3.19
iter:   2 18:48:57  -181.186047  -3.31  -2.73
iter:   3 18:51:59  -180.843521c -3.59  -2.47
iter:   4 18:55:00  -180.704068  -4.42  -2.71
iter:   5 18:58:02  -180.702693c -5.08  -3.40
iter:   6 19:01:04  -180.700007c -5.15  -3.50
iter:   7 19:04:06  -180.699302c -5.36  -3.63
iter:   8 19:07:08  -180.699136c -5.89  -3.75
iter:   9 19:10:08  -180.699471c -6.17  -3.81
iter:  10 19:13:10  -180.699347c -6.15  -3.76
iter:  11 19:16:14  -180.699078c -6.16  -3.79
iter:  12 19:19:17  -180.698829c -6.50  -4.08c
iter:  13 19:22:19  -180.698839c -6.93  -4.19c
iter:  14 19:25:18  -180.698837c -7.18  -4.23c
iter:  15 19:28:18  -180.698867c -6.87  -4.29c
iter:  16 19:31:21  -180.698799c -7.02  -4.16c
iter:  17 19:34:20  -180.698764c -7.26  -4.26c
iter:  18 19:37:22  -180.698722c -7.53c -4.53c

Converged after 18 iterations.

Dipole moment: (-27.462412, 0.757475, 0.074728) |e|*Ang

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

Kinetic:       -331.080230
Potential:      +60.888303
External:        +0.000000
XC:             +95.795849
Entropy (-ST):   -3.477914
Local:           -4.563688
--------------------------
Free energy:   -182.437679
Extrapolated:  -180.698722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52300    1.47355
  0   470     -0.51263    1.43234
  0   471     -0.50360    1.39492
  0   472     -0.47701    1.27721

  1   469     -0.46805    1.23540
  1   470     -0.45133    1.15500
  1   471     -0.43510    1.07498
  1   472     -0.42567    1.02797


Fermi level: -0.42007

No gap

Forces in eV/Ang:
  0 Pd    0.02163   -0.00688    0.00613
  1 Pd    0.00188    0.00241   -0.00331
  2 Au   -0.00327    0.00425   -0.00549
  3 Au   -0.00004   -0.00247    0.00724
  4 Au    0.00239   -0.01232   -0.00193
  5 Au    0.01177    0.00601   -0.00931
  6 Pd   -0.01448   -0.00411    0.00878
  7 Pd   -0.01465    0.00262    0.01499
  8 Au    0.01517    0.00312   -0.01080
  9 Pd   -0.01106   -0.00843   -0.02335
 10 Pd    0.00897    0.00665    0.00216
 11 Pd    0.00138   -0.00631   -0.01356
 12 Pd   -0.00183   -0.00870   -0.01612
 13 Pd   -0.02266   -0.00567   -0.02296
 14 Pd   -0.00701    0.00255    0.00376
 15 Pd    0.01200   -0.00665    0.00418
 16 Pd   -0.00406   -0.00907    0.01694
 17 Pd   -0.01024    0.00020    0.02274
 18 Pd    0.00511   -0.00101    0.01891
 19 Pd   -0.01559   -0.02762    0.00706
 20 Pd    0.01290    0.00862   -0.00223
 21 Pd    0.01017    0.00215    0.00867
 22 Pd   -0.00252    0.00073   -0.00270
 23 Au    0.00540    0.00296    0.02788
 24 Pd   -0.00200   -0.01132    0.00878
 25 Pd   -0.00663    0.00060    0.02200
 26 Pd    0.00823   -0.00942   -0.01775
 27 Pd   -0.00012   -0.00140   -0.01640
 28 Pd    0.00194    0.02351   -0.01422
 29 Au    0.00099    0.00287   -0.00959
 30 Pd   -0.00029    0.01485    0.01642
 31 Pd   -0.01895   -0.00083   -0.02061
 32 Pd   -0.00209    0.00196   -0.00234
 33 Pd    0.00340    0.00049    0.00229
 34 Pd    0.00507    0.00378    0.03106
 35 Au   -0.00817   -0.01023    0.00622
 36 Pd    0.00248    0.00144   -0.01163
 37 Pd    0.01668   -0.00886   -0.00302
 38 Pd   -0.00311   -0.00947   -0.02774
 39 Pd   -0.00667    0.00361    0.00802
 40 Au   -0.01037    0.00568    0.01115
 41 Pd   -0.00323   -0.00455   -0.00128
 42 Pd    0.00255    0.00327    0.00958
 43 Pd   -0.00233    0.00385    0.00127
 44 Au    0.01648    0.00532   -0.01170
 45 Pd   -0.00970    0.00528   -0.01129
 46 Pd    0.01034    0.01378   -0.00378
 47 Pd   -0.00542    0.01350    0.02243
 48 Pd    0.00521    0.00390   -0.00315
 49 Pd    0.00828   -0.00527    0.01633
 50 Pd   -0.00971   -0.00213    0.02169
 51 Au   -0.01450   -0.00672   -0.02050
 52 Pd    0.00104    0.01794   -0.00316
 53 Au    0.02396   -0.00151   -0.01677
 54 Pd    0.00076    0.00003   -0.00323
 55 Pd   -0.00177   -0.00377    0.01152
 56 Pd   -0.00316    0.00089   -0.00977
 57 Au    0.00189   -0.00392    0.01486
 58 Pd    0.00753    0.00183    0.02736
 59 Pd   -0.00478    0.01088   -0.00051
 60 Pd   -0.00744   -0.00304   -0.00861
 61 Pd   -0.00019    0.00445   -0.02628
 62 Pd   -0.00668   -0.00335   -0.02101

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    48.995    48.995   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    284.529   284.529   1.1% |
Hamiltonian:                                29.807     0.121   0.0% |
 Atomic:                                     4.583     2.947   0.0% |
  XC Correction:                             1.636     1.636   0.0% |
 Calculate atomic Hamiltonians:             18.718    18.718   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 6.292     6.292   0.0% |
LCAO initialization:                       239.970     0.400   0.0% |
 LCAO eigensolver:                          10.485     0.004   0.0% |
  Calculate projections:                     0.211     0.211   0.0% |
  DenseAtomicCorrection:                     0.159     0.159   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           1.131     1.131   0.0% |
  Potential matrix:                          8.896     8.896   0.0% |
  Sum over cells:                            0.065     0.065   0.0% |
 LCAO to grid:                             226.368   226.368   0.9% |
 Set positions (LCAO WFS):                   2.716     0.637   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.486     1.486   0.0% |
  ST tci:                                    0.480     0.480   0.0% |
  mktci:                                     0.108     0.108   0.0% |
PWDescriptor:                                0.702     0.702   0.0% |
Redistribute:                                0.065     0.065   0.0% |
SCF-cycle:                               25684.845   737.025   2.8% ||
 Davidson:                               22793.882  5200.257  19.7% |-------|
  Apply H:                                1536.474  1509.459   5.7% |-|
   HMM T:                                   27.016    27.016   0.1% |
  Subspace diag:                          3592.084     0.042   0.0% |
   calc_h_matrix:                         2293.231   745.068   2.8% ||
    Apply H:                              1548.163  1518.477   5.8% |-|
     HMM T:                                 29.686    29.686   0.1% |
   diagonalize:                             64.492    64.492   0.2% |
   rotate_psi:                            1234.320  1234.320   4.7% |-|
  calc. matrices:                         7938.181  4836.396  18.3% |------|
   Apply H:                               3101.785  3046.566  11.5% |----|
    HMM T:                                  55.219    55.219   0.2% |
  diagonalize:                            2090.765  2090.765   7.9% |--|
  rotate_psi:                             2436.121  2436.121   9.2% |---|
 Density:                                 1305.860     0.008   0.0% |
  Atomic density matrices:                   2.969     2.969   0.0% |
  Mix:                                     500.643   500.643   1.9% ||
  Multipole moments:                         0.194     0.194   0.0% |
  Pseudo density:                          802.045   802.037   3.0% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              755.779     3.124   0.0% |
  Atomic:                                  138.824   100.922   0.4% |
   XC Correction:                           37.902    37.902   0.1% |
  Calculate atomic Hamiltonians:           460.191   460.191   1.7% ||
  Communicate:                               0.036     0.036   0.0% |
  Poisson:                                   2.025     2.025   0.0% |
  XC 3D grid:                              151.579   151.579   0.6% |
 Orthonormalize:                            92.299     0.003   0.0% |
  calc_s_matrix:                            15.355    15.355   0.1% |
  inverse-cholesky:                          1.226     1.226   0.0% |
  projections:                              50.184    50.184   0.2% |
  rotate_psi_s:                             25.531    25.531   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     103.937   103.937   0.4% |
-------------------------------------------------------------------
Total:                                             26392.852 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 19:38:09 2023
