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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 17:58:22 2023
Arch:   x86_64
Pid:    93766
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: -13714996.335761

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: 252.05 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Au    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PAu    PPd    Au     Pd            
       Pd     Pd    PPd    PPd    Pd     Au                 
                          Au     Pd     Pd     Pd           
               Pd    PAu    PAu    PAu    Pd                
                                                            
                Pd    AAu    PPd    APd    Pd               
           Au    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     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 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 Au     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 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     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:06:11  -239.249123
iter:   2 18:09:00  -222.132127  -1.34  -1.20
iter:   3 18:11:49  -204.455767  -1.17  -1.27
iter:   4 18:14:40  -192.941930  -0.73  -1.39
iter:   5 18:17:29  -188.288364  -1.91  -1.75
iter:   6 18:20:16  -189.944296  -2.03  -1.81
iter:   7 18:23:08  -188.182251  -2.25  -1.83
iter:   8 18:26:00  -185.954728  -2.40  -1.91
iter:   9 18:28:53  -185.494141  -2.92  -2.05
iter:  10 18:31:43  -185.336884  -2.63  -2.08
iter:  11 18:34:38  -185.245981c -3.04  -2.20
iter:  12 18:37:32  -185.478246c -3.22  -2.28
iter:  13 18:40:24  -184.866026  -2.86  -2.28
iter:  14 18:43:14  -184.763912  -3.24  -2.51
iter:  15 18:46:04  -184.756627c -3.78  -2.72
iter:  16 18:48:48  -184.729321c -4.33  -2.78
iter:  17 18:51:27  -184.719401c -3.88  -2.86
iter:  18 18:54:17  -184.730744c -4.26  -2.99
iter:  19 18:57:01  -184.714343c -4.89  -2.96
iter:  20 18:59:46  -184.713350c -5.26  -3.11
iter:  21 19:02:31  -184.713469c -5.10  -3.19
iter:  22 19:05:15  -184.713539c -5.06  -3.30
iter:  23 19:08:00  -184.712458c -5.37  -3.44
iter:  24 19:10:44  -184.712697c -5.85  -3.62
iter:  25 19:13:29  -184.712977c -5.89  -3.65
iter:  26 19:16:14  -184.712063c -5.85  -3.62
iter:  27 19:19:00  -184.712143c -5.98  -3.83
iter:  28 19:21:45  -184.712018c -6.36  -3.94
iter:  29 19:24:29  -184.712000c -6.82  -4.04c
iter:  30 19:27:15  -184.712019c -6.66  -4.08c
iter:  31 19:30:01  -184.711948c -6.81  -4.18c
iter:  32 19:32:46  -184.711852c -6.87  -4.10c
iter:  33 19:35:30  -184.711839c -7.29  -4.32c
iter:  34 19:38:12  -184.711802c -7.56c -4.42c

Converged after 34 iterations.

Dipole moment: (-32.079429, -1.593733, 0.009384) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -300.241558
Potential:      +29.531308
External:        +0.000000
XC:             +92.268475
Entropy (-ST):   -3.539950
Local:           -4.500050
--------------------------
Free energy:   -186.481777
Extrapolated:  -184.711802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44857    1.45040
  0   478     -0.43435    1.39197
  0   479     -0.42620    1.35692
  0   480     -0.40601    1.26585

  1   477     -0.38995    1.18980
  1   478     -0.38198    1.15107
  1   479     -0.35575    1.02108
  1   480     -0.33961    0.94046


Fermi level: -0.35153

No gap

Forces in eV/Ang:
  0 Pd   -0.11670    0.07319   -0.08119
  1 Pd   -0.11179    0.08232   -0.05283
  2 Au    0.09347    0.16024   -0.46379
  3 Pd    0.14387    0.06462   -0.02731
  4 Pd    0.18579    0.11022   -0.13275
  5 Pd    0.19865   -0.18036   -0.08015
  6 Au   -0.01925    0.16730   -0.18441
  7 Pd   -0.11402   -0.10164    0.06552
  8 Au   -0.40565   -0.24277   -0.04764
  9 Pd    0.19116    0.43004   -0.22886
 10 Au    0.18026   -0.09446   -0.19525
 11 Pd   -0.24132    0.17074   -0.06248
 12 Pd   -0.10822   -0.03174    0.15641
 13 Pd    0.10740    0.10508    0.19885
 14 Pd    0.20562    0.12169   -0.01819
 15 Au    0.10443   -0.02059    0.82450
 16 Pd    0.07811   -0.04239   -0.03288
 17 Pd    0.08635   -0.07075   -0.08480
 18 Pd   -0.07034   -0.07835    0.07597
 19 Au   -0.11185   -0.16854   -0.43645
 20 Pd    0.11648    0.00979    0.21861
 21 Pd   -0.10408   -0.17348    0.05447
 22 Pd    0.12159   -0.09278    0.23665
 23 Pd    0.18757   -0.02001    0.08817
 24 Pd   -0.12992    0.00387   -0.07558
 25 Pd   -0.16574   -0.03352   -0.04779
 26 Au   -0.12113    0.20307    0.00075
 27 Pd    0.09242   -0.19664   -0.04865
 28 Pd    0.03622   -0.22672    0.08340
 29 Pd    0.08075    0.09153    0.02875
 30 Pd   -0.08037   -0.20695    0.07321
 31 Pd   -0.08554    0.02966    0.00193
 32 Pd    0.04791    0.12180    0.03744
 33 Pd   -0.05045   -0.01128    0.12052
 34 Pd    0.00278    0.15355   -0.17247
 35 Pd    0.01439    0.09588    0.00674
 36 Pd   -0.02195    0.11185   -0.13113
 37 Au    0.23188    0.11896   -0.21927
 38 Pd   -0.15089    0.18341   -0.28441
 39 Pd   -0.26525    0.09668   -0.24930
 40 Au    0.01144   -0.11422    0.22309
 41 Au    0.23902    0.02073    0.00705
 42 Pd    0.13670   -0.10804    0.12757
 43 Pd   -0.14437    0.14570   -0.06689
 44 Au   -0.10342    0.17380    0.45110
 45 Pd   -0.25809   -0.08284    0.10141
 46 Pd   -0.04070    0.03070    0.05385
 47 Pd    0.09412   -0.04315    0.15132
 48 Pd    0.08661   -0.09025    0.12692
 49 Pd    0.08100   -0.10800    0.04896
 50 Pd   -0.08519   -0.10895    0.08353
 51 Au   -0.11824   -0.06760   -0.60178
 52 Au    0.03508   -0.13376    0.20711
 53 Pd   -0.16000   -0.09080    0.21424
 54 Pd   -0.23088    0.03795    0.22665
 55 Pd    0.08154    0.00224   -0.20465
 56 Pd    0.21493    0.14792   -0.07974
 57 Pd   -0.08963   -0.27600    0.09410
 58 Pd   -0.00206    0.05217   -0.05411
 59 Pd    0.16895   -0.19304    0.26974
 60 Pd    0.02083   -0.01171   -0.08982
 61 Pd    0.08026    0.11471   -0.10599
 62 Pd    0.01806   -0.11956    0.01548
 63 Pd   -0.08041    0.10980   -0.11629

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690602    0.007319    9.991881    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109857    2.465604    9.994717    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549148    0.016024    9.953621    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972952    2.463834    9.997269    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395909    3.287518   12.303558    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978430    0.801088   12.308817    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.537875    3.293226   12.298392    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109634    0.808960   12.323385    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.499236    1.613971   14.628901    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977681    4.138624   14.610779    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.395355    1.628802   14.614140    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771961    4.112694   14.627417    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204036    4.911571   16.966139    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806834    2.467880   16.970382    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.397891    4.926914   16.948679    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.969008    2.455313   17.032947    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547612    4.910505    9.996712    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967200    7.365042    9.991520    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370295    4.906909   10.007597    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.784909    7.355262    9.956355    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226506    8.192219   12.338693    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785686    5.716520   12.322279    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389488    8.181962   12.340498    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.977322    5.731867   12.325650    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.364338    6.553379   14.626107    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779520    9.007012   14.628886    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.202746    6.573299   14.633740    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642864    8.990700   14.628800    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380952   -0.022672   16.958838    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641698    7.381269   16.953372    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531764   -0.020695   16.957819    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787540    7.375082   16.950691    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382120    0.012180   10.003744    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791049    2.456244   10.012052    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865021    0.015355    9.982753    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284947    2.466960   10.000674    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700077    3.287681   12.303720    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.306695    0.831020   12.294906    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.199769    3.294837   12.288392    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.769569    0.828792   12.291903    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.216002    1.626827   14.655974    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.657525    4.097693   14.634370    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715942    1.627444   14.646422    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106599    4.110190   14.626976    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.529458    4.932124   16.995607    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.095227    2.449089   16.960639    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698202    4.917814   16.955883    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292919    2.453057   16.965629    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223519    4.905719   10.012692    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641723    7.361316   10.004896    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693753    4.903849   10.008353    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109212    7.365356    9.939822    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.543308    8.177864   12.337544    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.105036    5.724788   12.338256    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029299    8.195035   12.339498    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641777    5.734092   12.296367    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.073880    6.567784   14.625691    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462188    8.982764   14.643075    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539595    6.558210   14.628255    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975460    8.991060   14.660639    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704355   -0.001171   16.941516    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966591    7.383587   16.939899    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866549   -0.011956   16.952046    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112995    7.383096   16.938869    ( 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 19:42:10  -189.043167  -1.63
iter:   2 19:44:54  -187.647013  -2.10  -2.02
iter:   3 19:47:41  -190.362317  -2.30  -2.10
iter:   4 19:50:26  -185.348042  -2.79  -1.97
iter:   5 19:53:14  -185.118844  -3.34  -2.49
iter:   6 19:55:59  -185.028245c -3.32  -2.63
iter:   7 19:58:42  -184.990936c -3.78  -2.74
iter:   8 20:01:24  -184.975211c -3.80  -2.87
iter:   9 20:04:06  -184.974506c -4.39  -3.01
iter:  10 20:06:52  -184.972067c -4.87  -3.04
iter:  11 20:09:35  -184.964440c -5.00  -3.07
iter:  12 20:12:11  -184.961610c -4.87  -3.18
iter:  13 20:14:47  -184.960992c -4.97  -3.31
iter:  14 20:17:23  -184.961189c -5.32  -3.37
iter:  15 20:19:58  -184.961004c -5.66  -3.43
iter:  16 20:22:34  -184.961980c -5.61  -3.43
iter:  17 20:25:08  -184.960057c -5.66  -3.44
iter:  18 20:27:46  -184.959443c -5.81  -3.59
iter:  19 20:30:23  -184.959282c -6.05  -3.72
iter:  20 20:32:59  -184.959332c -6.16  -3.77
iter:  21 20:35:38  -184.959253c -6.20  -3.81
iter:  22 20:38:17  -184.959443c -6.07  -3.79
iter:  23 20:40:55  -184.959112c -6.31  -3.85
iter:  24 20:43:32  -184.959020c -6.62  -3.98
iter:  25 20:46:08  -184.959061c -7.04  -4.08c
iter:  26 20:48:47  -184.959164c -6.93  -4.11c
iter:  27 20:51:25  -184.959106c -6.95  -4.15c
iter:  28 20:54:05  -184.959232c -7.01  -4.15c
iter:  29 20:56:46  -184.959189c -7.30  -4.21c
iter:  30 20:59:25  -184.959177c -7.63c -4.32c

Converged after 30 iterations.

Dipole moment: (-36.840461, -2.662927, 0.009660) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -318.255305
Potential:      +45.301683
External:        +0.000000
XC:             +94.209335
Entropy (-ST):   -3.545792
Local:           -4.441993
--------------------------
Free energy:   -186.732073
Extrapolated:  -184.959177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45639    1.45913
  0   478     -0.44097    1.39616
  0   479     -0.43113    1.35390
  0   480     -0.41051    1.26064

  1   477     -0.39570    1.19038
  1   478     -0.38843    1.15511
  1   479     -0.36076    1.01804
  1   480     -0.34669    0.94775


Fermi level: -0.35715

No gap

Forces in eV/Ang:
  0 Pd    0.00833   -0.02429   -0.07864
  1 Pd   -0.04420    0.01822   -0.04659
  2 Au   -0.01806    0.00819   -0.20552
  3 Pd    0.06369    0.03245   -0.02501
  4 Pd   -0.01427    0.00111   -0.04390
  5 Pd   -0.07584    0.01492   -0.04704
  6 Au    0.06112   -0.07106    0.00631
  7 Pd    0.07196   -0.05081   -0.13959
  8 Au    0.19227    0.08571    0.10936
  9 Pd   -0.07315   -0.04241    0.09604
 10 Au   -0.18226    0.04392    0.14469
 11 Pd    0.05902    0.02835    0.00964
 12 Pd   -0.00690    0.00853    0.02410
 13 Pd    0.02529    0.03179    0.09472
 14 Pd    0.03429    0.06057    0.00778
 15 Au    0.00099   -0.01283    0.21894
 16 Pd    0.00974    0.04202   -0.01900
 17 Pd   -0.02309   -0.00685    0.02312
 18 Pd   -0.02134   -0.04290    0.00228
 19 Au    0.02504   -0.00925   -0.15035
 20 Pd   -0.05061    0.01140   -0.13392
 21 Pd    0.02471    0.05433   -0.04492
 22 Pd    0.09182   -0.07231   -0.01987
 23 Pd    0.03126    0.04663   -0.05666
 24 Pd   -0.02015    0.04829    0.00919
 25 Pd   -0.06353   -0.08349    0.02613
 26 Au    0.01424   -0.08075    0.05287
 27 Pd    0.00436    0.03122    0.08351
 28 Pd   -0.00247   -0.02686    0.02482
 29 Pd    0.01852   -0.01313    0.01579
 30 Pd   -0.01556   -0.08494    0.01324
 31 Pd   -0.04276    0.01189    0.01051
 32 Pd    0.03251   -0.00832   -0.04332
 33 Pd   -0.01265    0.01602   -0.04219
 34 Pd   -0.01402    0.00904   -0.05195
 35 Pd   -0.01031    0.06121   -0.08185
 36 Pd   -0.02604    0.01236   -0.02304
 37 Au   -0.10482    0.01024    0.06964
 38 Pd    0.00246    0.00349    0.05009
 39 Pd    0.10370   -0.03890   -0.07320
 40 Au    0.08843   -0.02611   -0.06070
 41 Au   -0.10026    0.03849   -0.01917
 42 Pd   -0.11511   -0.02113    0.01454
 43 Pd    0.11001    0.02874    0.07892
 44 Au    0.00744    0.01017    0.18676
 45 Pd   -0.03920    0.00091    0.07864
 46 Pd   -0.04675    0.05485    0.05475
 47 Pd    0.02703   -0.01339    0.11317
 48 Pd    0.00260   -0.01465    0.00782
 49 Pd   -0.02200    0.01011    0.04131
 50 Pd    0.01125   -0.04182   -0.00904
 51 Au    0.00759   -0.00604   -0.19297
 52 Au   -0.05603    0.03474   -0.12665
 53 Pd   -0.03231    0.09862   -0.05544
 54 Pd    0.04929   -0.04982   -0.05665
 55 Pd   -0.03344    0.02192    0.01654
 56 Pd   -0.01459   -0.00716    0.00083
 57 Pd    0.03714   -0.02994    0.00280
 58 Pd    0.01617   -0.06088    0.08263
 59 Pd    0.01271    0.00031    0.03742
 60 Pd    0.01929   -0.00931    0.02808
 61 Pd    0.02741    0.00892   -0.01155
 62 Pd   -0.00121   -0.06620    0.06337
 63 Pd   -0.01778    0.01652   -0.01226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689732    0.005880    9.982489    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103594    2.468725    9.989083    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548659    0.019260    9.925336    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.981720    2.468172    9.994261    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397188    3.289274   12.297015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973494    0.799957   12.302730    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.543948    3.288320   12.296306    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115426    0.802161   12.309834    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.513208    1.619279   14.639572    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972913    4.140609   14.617368    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.379072    1.631967   14.626291    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774513    4.118185   14.627490    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201708    4.911986   16.970973    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811063    2.472751   16.983197    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.404519    4.935027   16.949218    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.970665    2.453672   17.067996    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549788    4.914247    9.994246    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.966082    7.363276    9.992663    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367028    4.901279   10.008965    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.785851    7.351792    9.934217    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222973    8.193551   12.328010    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786708    5.719592   12.318415    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.400852    8.173057   12.341951    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.983365    5.736421   12.321065    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360308    6.558461   14.625939    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.770444    8.997826   14.630894    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.202426    6.567917   14.639252    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644692    8.991023   14.636766    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381233   -0.028839   16.962661    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.644826    7.381265   16.955443    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.528949   -0.032612   16.960285    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781817    7.376760   16.951814    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.386216    0.013127    9.999793    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788983    2.457742   10.009455    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863604    0.018581    9.974781    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284088    2.474755    9.992257    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697040    3.290631   12.299371    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.299238    0.833855   12.298890    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.197780    3.297929   12.289373    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.776413    0.826182   12.280577    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.225374    1.622410   14.652976    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.650647    4.102007   14.632480    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705997    1.623638   14.649833    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115899    4.115349   14.634193    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.528693    4.935767   17.021752    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.087309    2.447951   16.970331    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692732    4.923978   16.962380    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.297132    2.451021   16.979657    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225078    4.902852   10.015394    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640639    7.360760   10.009922    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693656    4.897876   10.008655    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108243    7.363722    9.910789    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.537999    8.179488   12.327446    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.099293    5.733699   12.335675    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.030994    8.190416   12.336975    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639510    5.736406   12.295044    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.075560    6.569240   14.624591    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464720    8.975542   14.644766    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541247    6.552651   14.636048    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.979295    8.988220   14.668546    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706672   -0.002313   16.943101    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.970638    7.386222   16.937120    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866692   -0.020623   16.958870    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109949    7.386448   16.935863    ( 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 21:03:16  -186.095613  -2.44
iter:   2 21:05:55  -185.597801  -2.56  -2.29
iter:   3 21:08:35  -186.202452  -3.07  -2.49
iter:   4 21:11:14  -185.043497  -3.54  -2.26
iter:   5 21:13:52  -185.020127  -4.42  -2.95
iter:   6 21:16:31  -185.012739c -4.29  -3.12
iter:   7 21:19:10  -185.009460c -4.93  -3.26
iter:   8 21:21:50  -185.007783c -4.91  -3.37
iter:   9 21:24:30  -185.007712c -5.58  -3.50
iter:  10 21:27:08  -185.007549c -5.59  -3.55
iter:  11 21:29:47  -185.011665c -5.51  -3.60
iter:  12 21:32:26  -185.007166c -5.59  -3.42
iter:  13 21:35:04  -185.006951c -6.08  -3.87
iter:  14 21:37:41  -185.006976c -6.51  -3.94
iter:  15 21:40:18  -185.006955c -6.56  -4.03c
iter:  16 21:42:55  -185.006723c -6.66  -4.10c
iter:  17 21:45:30  -185.007020c -6.51  -4.14c
iter:  18 21:48:08  -185.006677c -6.80  -3.99
iter:  19 21:50:45  -185.006612c -7.24  -4.30c
iter:  20 21:53:22  -185.006651c -7.13  -4.39c
iter:  21 21:56:00  -185.006656c -7.18  -4.47c
iter:  22 21:58:37  -185.006610c -7.53c -4.61c

Converged after 22 iterations.

Dipole moment: (-37.098653, -1.893916, 0.011286) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -323.291830
Potential:      +49.415160
External:        +0.000000
XC:             +95.182996
Entropy (-ST):   -3.546109
Local:           -4.539881
--------------------------
Free energy:   -186.779664
Extrapolated:  -185.006610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46167    1.46446
  0   478     -0.44557    1.39901
  0   479     -0.43427    1.35046
  0   480     -0.41499    1.26323

  1   477     -0.40050    1.19459
  1   478     -0.39117    1.14934
  1   479     -0.36385    1.01384
  1   480     -0.35203    0.95478


Fermi level: -0.36108

No gap

Forces in eV/Ang:
  0 Pd   -0.01033   -0.02562   -0.02360
  1 Pd    0.00854    0.00318   -0.03722
  2 Au   -0.00403    0.00460   -0.14115
  3 Pd   -0.00668   -0.00326   -0.05063
  4 Pd   -0.01848   -0.04092    0.06692
  5 Pd   -0.04257   -0.00374   -0.02961
  6 Au   -0.01172   -0.01821    0.02356
  7 Pd    0.04163   -0.00194   -0.05978
  8 Au    0.01261    0.04108    0.08797
  9 Pd   -0.04588   -0.06976    0.13310
 10 Au    0.01884    0.04896    0.08449
 11 Pd    0.01571   -0.06380    0.01665
 12 Pd    0.02084    0.00855    0.02963
 13 Pd    0.01706   -0.01171    0.00571
 14 Pd   -0.02192    0.00801    0.01019
 15 Au   -0.01833    0.00408    0.13321
 16 Pd   -0.01508    0.02258   -0.00494
 17 Pd   -0.01547    0.02230    0.00668
 18 Pd    0.00606    0.00900   -0.04483
 19 Au    0.01425    0.00465   -0.10085
 20 Pd   -0.02363    0.01033   -0.10493
 21 Pd    0.04641    0.06110   -0.04857
 22 Pd   -0.00282    0.01847   -0.10092
 23 Pd   -0.04388    0.01680   -0.01821
 24 Pd    0.00441   -0.02700    0.00093
 25 Pd    0.05022    0.03060   -0.01452
 26 Au    0.02382   -0.00218    0.00572
 27 Pd   -0.03963    0.01739    0.00844
 28 Pd   -0.00235    0.03704    0.03354
 29 Pd   -0.01530   -0.03665    0.03214
 30 Pd   -0.00008   -0.01511    0.01170
 31 Pd    0.00011   -0.00727    0.04223
 32 Pd    0.00060   -0.03263   -0.04581
 33 Pd    0.02275    0.01163   -0.07053
 34 Pd    0.01909   -0.01053   -0.04838
 35 Pd   -0.02226   -0.00566   -0.05784
 36 Pd    0.02418   -0.02163    0.04518
 37 Au    0.00064   -0.05025   -0.02109
 38 Pd    0.00946   -0.02289    0.06189
 39 Pd    0.02376   -0.01001    0.05835
 40 Au   -0.09731    0.00261    0.02668
 41 Au   -0.00846   -0.01185    0.02828
 42 Pd    0.03543    0.03420   -0.02603
 43 Pd    0.04833   -0.02989    0.07109
 44 Au    0.01956   -0.02723    0.12606
 45 Pd    0.03073    0.01362    0.03639
 46 Pd   -0.03147    0.02246    0.02360
 47 Pd   -0.01738    0.00463    0.05514
 48 Pd   -0.01500    0.01392   -0.02512
 49 Pd   -0.01960    0.02468    0.00297
 50 Pd    0.02567    0.01438   -0.03583
 51 Au    0.01028    0.00017   -0.11793
 52 Au    0.00349    0.01256   -0.08435
 53 Pd    0.03645    0.03906   -0.07960
 54 Pd    0.04195    0.00126   -0.08247
 55 Pd   -0.04267    0.02149    0.04238
 56 Pd   -0.05167   -0.04625    0.00897
 57 Pd    0.04514    0.08086   -0.04489
 58 Pd    0.01588   -0.03942    0.02901
 59 Pd   -0.05935    0.00942   -0.06713
 60 Pd    0.00949    0.00831    0.06645
 61 Pd   -0.00479   -0.02134    0.04627
 62 Pd   -0.00896   -0.00438    0.04477
 63 Pd    0.00739   -0.02173    0.03424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686872    0.001944    9.973057    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100332    2.471613    9.980104    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548507    0.023006    9.885274    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986946    2.470714    9.985086    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396699    3.285289   12.301760    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966057    0.797403   12.294367    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.545657    3.284141   12.297061    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123865    0.797168   12.293936    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.520051    1.626384   14.657955    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965046    4.135062   14.638448    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373670    1.640074   14.643921    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776410    4.113562   14.629436    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202510    4.913207   16.979189    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816764    2.474703   16.992954    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.406794    4.941800   16.950848    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.969802    2.453146   17.113578    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549490    4.919320    9.991861    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963880    7.364897    9.993638    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365464    4.898701   10.003938    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.787584    7.349168    9.903680    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.218432    8.195871   12.308492    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793135    5.728779   12.309655    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.407965    8.169820   12.330188    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.982031    5.741311   12.316473    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.357615    6.557590   14.625403    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.771085    8.996604   14.629627    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.204722    6.566018   14.643274    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640799    8.992204   14.642226    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381335   -0.028851   16.970296    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645070    7.376726   16.961446    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.526697   -0.043250   16.963939    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777865    7.376922   16.958504    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.389042    0.009943    9.991249    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790647    2.460186    9.998798    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865525    0.020113    9.961949    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280523    2.479198    9.979171    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698561    3.290103   12.302300    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.296753    0.829233   12.296537    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196833    3.297846   12.296620    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781770    0.823970   12.280440    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.217020    1.619355   14.656728    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.647256    4.102978   14.635469    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.706313    1.625489   14.649064    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127100    4.115182   14.648017    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.530258    4.935313   17.058321    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.085144    2.448607   16.981915    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684759    4.930993   16.969926    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.297810    2.450173   16.996810    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224498    4.902490   10.014339    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637826    7.363142   10.013634    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.696617    4.895637   10.004351    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108253    7.362287    9.872564    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.535680    8.181212   12.311118    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.099949    5.743757   12.324441    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036216    8.188200   12.325460    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632724    5.740832   12.298773    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.070789    6.564606   14.624630    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471950    8.980797   14.640056    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544456    6.544196   14.644302    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974333    8.986455   14.665599    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709528   -0.001880   16.952820    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972910    7.385575   16.941306    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865633   -0.027182   16.969335    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108627    7.386125   16.938124    ( 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 22:02:29  -186.660929  -2.29
iter:   2 22:05:03  -186.349017  -2.32  -2.17
iter:   3 22:07:39  -187.001752  -2.79  -2.34
iter:   4 22:10:16  -185.074780  -3.39  -2.17
iter:   5 22:12:50  -185.059328  -4.33  -2.94
iter:   6 22:15:27  -185.050344c -4.25  -3.05
iter:   7 22:18:03  -185.044568c -4.72  -3.18
iter:   8 22:20:38  -185.043572c -4.97  -3.33
iter:   9 22:23:14  -185.043100c -5.56  -3.42
iter:  10 22:25:50  -185.047854c -5.28  -3.47
iter:  11 22:28:26  -185.044467c -5.34  -3.33
iter:  12 22:31:04  -185.042257c -5.69  -3.47
iter:  13 22:33:38  -185.041652c -5.90  -3.76
iter:  14 22:36:13  -185.041691c -6.38  -3.77
iter:  15 22:38:45  -185.041583c -6.47  -3.85
iter:  16 22:41:16  -185.041459c -6.25  -3.90
iter:  17 22:43:50  -185.041596c -6.34  -3.88
iter:  18 22:46:27  -185.041275c -6.40  -3.91
iter:  19 22:49:02  -185.041166c -7.04  -4.21c
iter:  20 22:51:37  -185.041218c -6.83  -4.27c
iter:  21 22:54:07  -185.041202c -7.11  -4.39c
iter:  22 22:57:02  -185.041192c -7.29  -4.49c
iter:  23 22:59:36  -185.041224c -7.56c -4.50c

Converged after 23 iterations.

Dipole moment: (-36.301046, -1.036134, 0.010765) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -331.944298
Potential:      +56.559854
External:        +0.000000
XC:             +96.679570
Entropy (-ST):   -3.540687
Local:           -4.566006
--------------------------
Free energy:   -186.811567
Extrapolated:  -185.041224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46882    1.47044
  0   478     -0.45247    1.40440
  0   479     -0.43890    1.34611
  0   480     -0.42081    1.26416

  1   477     -0.40731    1.20032
  1   478     -0.39531    1.14210
  1   479     -0.36861    1.00958
  1   480     -0.35986    0.96586


Fermi level: -0.36669

No gap

Forces in eV/Ang:
  0 Pd    0.00249   -0.00107   -0.01444
  1 Pd    0.02457   -0.00781   -0.01011
  2 Au   -0.00087    0.00612   -0.06548
  3 Pd   -0.03525   -0.01738   -0.02081
  4 Pd   -0.02058   -0.01029    0.05716
  5 Pd    0.01580   -0.00897    0.00873
  6 Au   -0.02470    0.02850    0.02893
  7 Pd    0.00865    0.03534    0.00540
  8 Au   -0.04819   -0.02203    0.01607
  9 Pd    0.00461   -0.03223    0.08067
 10 Au    0.01176   -0.01814    0.02319
 11 Pd   -0.01746   -0.00564    0.02150
 12 Pd    0.01055   -0.00220    0.02134
 13 Pd   -0.01014   -0.01502    0.01236
 14 Pd   -0.02825   -0.04109    0.02886
 15 Au   -0.00291   -0.00413    0.06473
 16 Pd   -0.01244   -0.01074    0.00090
 17 Pd    0.00745    0.01858   -0.04819
 18 Pd    0.01577    0.02680   -0.01898
 19 Au   -0.00726    0.01767   -0.05763
 20 Pd    0.01365    0.01609   -0.03126
 21 Pd   -0.00845    0.00440   -0.01665
 22 Pd   -0.04220    0.04481   -0.06933
 23 Pd   -0.02738   -0.05758    0.04581
 24 Pd    0.03921   -0.03641   -0.02390
 25 Pd    0.03920    0.05872   -0.03631
 26 Au   -0.03320    0.04263   -0.01440
 27 Pd    0.00609    0.00712   -0.05953
 28 Pd   -0.00035    0.03665    0.01823
 29 Pd   -0.02194   -0.01247    0.02920
 30 Pd    0.01244    0.03217    0.03130
 31 Pd    0.02277   -0.01466    0.01940
 32 Pd   -0.00723   -0.01036   -0.02551
 33 Pd    0.02191   -0.00428   -0.01022
 34 Pd    0.00822   -0.00722   -0.03640
 35 Pd   -0.00630   -0.03535    0.01655
 36 Pd    0.02826   -0.01298    0.03091
 37 Au    0.05719   -0.00626   -0.04143
 38 Pd    0.01707   -0.03438    0.00013
 39 Pd   -0.05744    0.02694    0.04283
 40 Au   -0.00999    0.02335    0.06643
 41 Au    0.04480   -0.06790    0.06195
 42 Pd    0.04495    0.01565   -0.00528
 43 Pd   -0.03352   -0.00450    0.03926
 44 Au   -0.00608   -0.02016    0.06464
 45 Pd    0.03106    0.01590    0.03606
 46 Pd    0.01676   -0.02385    0.01390
 47 Pd   -0.02401    0.00420   -0.01812
 48 Pd   -0.00358    0.01619   -0.02043
 49 Pd    0.00299    0.00997   -0.04678
 50 Pd   -0.00247    0.03588   -0.01007
 51 Au    0.00394    0.01525   -0.04778
 52 Au    0.01032   -0.02092   -0.01445
 53 Pd    0.02892   -0.03189   -0.01871
 54 Pd    0.00849    0.03010   -0.02493
 55 Pd    0.01550   -0.01384    0.01754
 56 Pd    0.00943    0.00556   -0.00778
 57 Pd   -0.03224    0.01605   -0.02449
 58 Pd   -0.02558    0.00921   -0.01361
 59 Pd   -0.01676    0.01230   -0.05432
 60 Pd   -0.01590    0.01391    0.01483
 61 Pd   -0.02181   -0.01414    0.04385
 62 Pd    0.00108    0.02677    0.01415
 63 Pd    0.01248   -0.02665    0.01448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686473    0.000391    9.966171    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100925    2.472123    9.975092    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548063    0.025443    9.859528    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986159    2.470333    9.979475    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394068    3.283536   12.308231    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964625    0.795576   12.291833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.544843    3.285108   12.300568    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128865    0.798612   12.286684    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.520439    1.627119   14.667546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962130    4.129732   14.655944    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.368377    1.640599   14.654991    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775725    4.113441   14.632768    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203435    4.913360   16.985092    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817895    2.474625   17.000610    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.405499    4.940389   16.955167    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.969642    2.451978   17.142125    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548415    4.920293    9.990702    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963893    7.367178    9.988052    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366206    4.899894   10.000750    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.787475    7.350008    9.882974    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217915    8.198892   12.296428    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793872    5.732559   12.304272    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.407565    8.172155   12.318805    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979922    5.736366   12.319837    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361013    6.554340   14.622220    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773550    9.001001   14.625357    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.200934    6.569101   14.644076    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641254    8.993773   14.638326    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381352   -0.025799   16.975438    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643183    7.374010   16.967172    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527025   -0.044963   16.969514    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778221    7.375559   16.962816    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.389989    0.008062    9.984749    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793241    2.460656    9.994184    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866525    0.020348    9.952084    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.278644    2.477977    9.975765    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701590    3.289121   12.305690    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.300880    0.828219   12.292275    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.198417    3.294106   12.298895    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778057    0.826014   12.282585    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.217072    1.620453   14.664874    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.649757    4.095721   14.643549    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708735    1.626807   14.649169    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128386    4.116071   14.658556    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.529685    4.933550   17.082528    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.086475    2.450561   16.992148    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.683506    4.931364   16.975420    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.296088    2.449925   17.002511    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224305    4.903702   10.012168    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637147    7.364914   10.009910    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697007    4.898017   10.002112    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.108616    7.363529    9.849464    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.534718    8.179576   12.302131    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.102178    5.744809   12.318468    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039319    8.190070   12.318617    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632450    5.740724   12.301701    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.071271    6.564632   14.623368    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470231    8.981983   14.636297    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542343    6.541692   14.646937    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.972139    8.987020   14.660136    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.708795   -0.000336   16.957459    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971774    7.384307   16.947139    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865574   -0.027784   16.975638    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109078    7.383537   16.939655    ( 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 23:03:22  -185.756387  -2.71
iter:   2 23:05:55  -186.651676  -2.63  -2.37
iter:   3 23:08:28  -185.972025  -2.94  -2.25
iter:   4 23:11:02  -185.074118  -3.76  -2.34
iter:   5 23:13:37  -185.065462  -4.58  -3.09
iter:   6 23:16:13  -185.060184c -4.71  -3.21
iter:   7 23:18:46  -185.056669c -4.93  -3.32
iter:   8 23:21:20  -185.055586c -5.16  -3.47
iter:   9 23:23:54  -185.055537c -5.94  -3.59
iter:  10 23:26:27  -185.055429c -5.85  -3.63
iter:  11 23:28:51  -185.056371c -5.79  -3.65
iter:  12 23:31:16  -185.054970c -5.92  -3.63
iter:  13 23:33:45  -185.054525c -6.46  -3.95
iter:  14 23:36:15  -185.054563c -6.81  -4.00c
iter:  15 23:38:46  -185.054496c -6.74  -4.07c
iter:  16 23:41:15  -185.054250c -6.74  -4.13c
iter:  17 23:43:42  -185.054393c -6.76  -4.18c
iter:  18 23:46:12  -185.054242c -7.04  -4.12c
iter:  19 23:48:41  -185.054210c -7.54c -4.37c

Converged after 19 iterations.

Dipole moment: (-36.492596, -0.965392, 0.012323) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -339.173607
Potential:      +62.688367
External:        +0.000000
XC:             +97.782212
Entropy (-ST):   -3.535508
Local:           -4.583428
--------------------------
Free energy:   -186.821964
Extrapolated:  -185.054210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47201    1.47153
  0   478     -0.45658    1.40939
  0   479     -0.44154    1.34493
  0   480     -0.42344    1.26283

  1   477     -0.41070    1.20261
  1   478     -0.39703    1.13626
  1   479     -0.37168    1.01037
  1   480     -0.36439    0.97392


Fermi level: -0.36961

No gap

Forces in eV/Ang:
  0 Pd    0.01641    0.01850   -0.01189
  1 Pd    0.01721    0.00198    0.01432
  2 Au    0.00736    0.00206    0.01773
  3 Pd   -0.02224   -0.00643    0.02178
  4 Pd   -0.00734    0.00049    0.02477
  5 Pd    0.00897    0.00888   -0.01110
  6 Au   -0.01200    0.01067    0.02756
  7 Pd    0.01798    0.03309    0.00748
  8 Au   -0.05292   -0.02050   -0.00723
  9 Pd    0.00031   -0.00090    0.06189
 10 Au    0.03881   -0.01476   -0.00535
 11 Pd   -0.00778   -0.00013    0.00397
 12 Pd   -0.00006    0.00080    0.00315
 13 Pd   -0.02265   -0.01112    0.01195
 14 Pd   -0.02626   -0.03265    0.01854
 15 Au   -0.00117   -0.00960    0.00394
 16 Pd   -0.00265   -0.01595    0.00954
 17 Pd    0.00833   -0.01133   -0.04125
 18 Pd    0.01048    0.01251    0.01474
 19 Au   -0.00284    0.01023    0.00621
 20 Pd    0.00816    0.00749   -0.02541
 21 Pd   -0.01558   -0.01204   -0.01865
 22 Pd   -0.02629    0.01125   -0.03384
 23 Pd   -0.00253   -0.03968    0.04496
 24 Pd   -0.00334    0.00429   -0.01482
 25 Pd    0.00451    0.03695   -0.02885
 26 Au    0.01280    0.01819   -0.03331
 27 Pd    0.00310   -0.02225   -0.04149
 28 Pd   -0.00073   -0.00202    0.00081
 29 Pd   -0.00807    0.01238   -0.00883
 30 Pd    0.01109    0.02881    0.01172
 31 Pd    0.00460    0.00247   -0.01140
 32 Pd   -0.01279    0.01202    0.00248
 33 Pd   -0.00149    0.00076    0.02679
 34 Pd   -0.00787    0.00307   -0.00576
 35 Pd    0.01075   -0.01482    0.03376
 36 Pd    0.01353    0.00750    0.01133
 37 Au    0.01418    0.00478   -0.00905
 38 Pd    0.00951   -0.01311   -0.00151
 39 Pd   -0.03126    0.03256    0.03346
 40 Au   -0.02164   -0.01037    0.00668
 41 Au    0.02091    0.01379    0.01038
 42 Pd    0.04810   -0.01771    0.00266
 43 Pd   -0.02691    0.00986    0.02510
 44 Au   -0.00438    0.00077   -0.01113
 45 Pd    0.01583   -0.00238    0.01467
 46 Pd    0.02885   -0.01825    0.00620
 47 Pd   -0.00520   -0.00774   -0.00824
 48 Pd    0.00202    0.00837    0.00109
 49 Pd    0.00886    0.00023   -0.03352
 50 Pd   -0.01326    0.02370    0.01074
 51 Au    0.00115    0.00508    0.01584
 52 Au    0.00449   -0.01576    0.01103
 53 Pd    0.00564   -0.02680   -0.00084
 54 Pd    0.00097    0.00509   -0.02634
 55 Pd    0.02231   -0.02766    0.02377
 56 Pd   -0.01183    0.00426   -0.01138
 57 Pd   -0.02078    0.00598   -0.00805
 58 Pd   -0.00062    0.01566   -0.00789
 59 Pd    0.00698   -0.01280   -0.02849
 60 Pd   -0.01724   -0.00546   -0.03113
 61 Pd   -0.01134   -0.00282   -0.01150
 62 Pd    0.00399    0.00858   -0.01223
 63 Pd    0.00482   -0.00760   -0.01104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688558    0.002074    9.963327    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102916    2.472397    9.975784    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548589    0.025895    9.856982    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983604    2.469610    9.981041    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392430    3.283254   12.311982    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964816    0.796648   12.290081    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.543729    3.285919   12.304620    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132269    0.802569   12.285562    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.516111    1.625609   14.668823    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961093    4.127980   14.666656    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.370479    1.639206   14.657206    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775362    4.113532   14.633930    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203657    4.913545   16.986306    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815403    2.473385   17.003569    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.402186    4.936485   16.958125    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.969385    2.450609   17.147189    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547897    4.918854    9.991551    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964644    7.366291    9.982526    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367519    4.901407   10.001915    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.787393    7.351544    9.880139    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.218380    8.200316   12.290602    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792344    5.732219   12.300993    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.404792    8.173559   12.312719    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979279    5.731122   12.325232    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361344    6.554595   14.620101    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.774249    9.005529   14.621536    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.201883    6.570991   14.640671    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641722    8.991937   14.633350    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381208   -0.025388   16.976351    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641939    7.374850   16.967133    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.528404   -0.042044   16.971797    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778720    7.375636   16.962195    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.388796    0.008975    9.983711    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793474    2.460890    9.996251    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865651    0.020584    9.949784    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279537    2.476252    9.978775    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703500    3.289769   12.307528    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.302314    0.828639   12.291272    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200024    3.291719   12.299639    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.774693    0.829794   12.286595    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.215451    1.619501   14.666345    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.651710    4.096182   14.646007    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713705    1.624947   14.649467    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.126186    4.117403   14.663648    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.529209    4.933190   17.085523    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.088623    2.450737   16.995847    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686517    4.929501   16.977267    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295236    2.448971   17.002777    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224433    4.904899   10.011825    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637862    7.365403   10.005511    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.695659    4.901067   10.002884    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109010    7.364418    9.847395    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.534676    8.177826   12.301031    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.103178    5.742466   12.316925    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040487    8.190660   12.313974    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634809    5.737564   12.305226    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069776    6.565027   14.621929    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467702    8.982857   14.634716    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541909    6.542760   14.646948    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.972560    8.985937   14.655885    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706717   -0.000740   16.954786    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.970300    7.383694   16.946829    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866020   -0.027061   16.975548    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109719    7.382184   16.938660    ( 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 23:52:16  -185.131711  -3.37
iter:   2 23:54:41  -185.204793  -3.66  -2.90
iter:   3 23:57:07  -185.174795c -3.92  -2.74
iter:   4 23:59:23  -185.062885c -4.56  -2.76
iter:   5 00:01:43  -185.061607c -5.32  -3.50
iter:   6 00:04:02  -185.060431c -5.46  -3.61
iter:   7 00:06:30  -185.059901c -5.54  -3.72
iter:   8 00:08:57  -185.059654c -6.01  -3.87
iter:   9 00:11:27  -185.059858c -6.36  -3.95
iter:  10 00:13:56  -185.060215c -6.30  -3.91
iter:  11 00:16:26  -185.059522c -6.32  -3.86
iter:  12 00:18:53  -185.059496c -6.71  -4.21c
iter:  13 00:21:20  -185.059540c -7.07  -4.29c
iter:  14 00:23:49  -185.059493c -7.41c -4.34c

Converged after 14 iterations.

Dipole moment: (-36.270305, -1.153905, 0.011665) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -339.681552
Potential:      +63.064623
External:        +0.000000
XC:             +97.893485
Entropy (-ST):   -3.532981
Local:           -4.569559
--------------------------
Free energy:   -186.825984
Extrapolated:  -185.059493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47291    1.47097
  0   478     -0.45826    1.41205
  0   479     -0.44295    1.34657
  0   480     -0.42437    1.26237

  1   477     -0.41182    1.20300
  1   478     -0.39763    1.13412
  1   479     -0.37309    1.01220
  1   480     -0.36619    0.97774


Fermi level: -0.37064

No gap

Forces in eV/Ang:
  0 Pd   -0.00045    0.01184   -0.00223
  1 Pd    0.00611    0.01257    0.00811
  2 Au    0.00224   -0.00289    0.01160
  3 Pd   -0.00157    0.01454    0.02250
  4 Pd   -0.00377    0.01635    0.01010
  5 Pd    0.01144    0.00742    0.02224
  6 Au    0.01232    0.01428    0.02929
  7 Pd   -0.01559   -0.00790    0.00381
  8 Au    0.02860   -0.00554   -0.00401
  9 Pd    0.00791   -0.00392   -0.00390
 10 Au   -0.02183   -0.00134   -0.00316
 11 Pd    0.00480    0.01935    0.00443
 12 Pd   -0.00856    0.01013   -0.02258
 13 Pd    0.00022   -0.00102    0.00098
 14 Pd    0.00996    0.00892    0.00740
 15 Au   -0.00484   -0.01631   -0.01322
 16 Pd    0.00807   -0.00400    0.01304
 17 Pd   -0.00287   -0.01422   -0.00377
 18 Pd   -0.00180   -0.00137    0.01809
 19 Au   -0.00033    0.00312    0.01237
 20 Pd   -0.00241   -0.02038    0.00873
 21 Pd    0.00111   -0.00409    0.00934
 22 Pd   -0.00504   -0.00902   -0.00161
 23 Pd    0.00388    0.00595    0.00817
 24 Pd    0.01385    0.00730    0.00617
 25 Pd    0.00152   -0.03731   -0.01318
 26 Au   -0.02326    0.00729   -0.00990
 27 Pd   -0.00535    0.00590   -0.00892
 28 Pd   -0.00637   -0.02344   -0.00777
 29 Pd   -0.00988    0.01075   -0.02201
 30 Pd    0.00541   -0.00473   -0.00766
 31 Pd    0.00251    0.00089   -0.03695
 32 Pd    0.00783    0.01644    0.00172
 33 Pd   -0.00411    0.00271    0.02103
 34 Pd   -0.00617    0.00432    0.02392
 35 Pd    0.00290    0.00177    0.01854
 36 Pd   -0.00949    0.00386    0.00037
 37 Au   -0.00206   -0.01036   -0.00140
 38 Pd   -0.00003    0.01759    0.00288
 39 Pd    0.01066   -0.01284   -0.00766
 40 Au    0.02570    0.00743    0.00414
 41 Au   -0.01451   -0.01214    0.01559
 42 Pd   -0.03072    0.00660    0.00596
 43 Pd   -0.00375    0.01018   -0.00229
 44 Au   -0.00263    0.01018   -0.00441
 45 Pd   -0.00255   -0.01153    0.00729
 46 Pd    0.00196    0.00165    0.00673
 47 Pd   -0.00461   -0.00607   -0.01931
 48 Pd    0.00159   -0.00226    0.01105
 49 Pd    0.00205   -0.01253   -0.01234
 50 Pd   -0.00899    0.00150    0.00954
 51 Au    0.01213    0.00373    0.02445
 52 Au    0.00776   -0.00117   -0.00430
 53 Pd    0.00566   -0.00109    0.01666
 54 Pd   -0.00527   -0.00803   -0.00431
 55 Pd   -0.00576    0.00265   -0.02212
 56 Pd    0.01182    0.01532    0.00322
 57 Pd   -0.00183   -0.01990    0.00045
 58 Pd   -0.00261    0.01154   -0.01230
 59 Pd    0.00310   -0.00831   -0.00268
 60 Pd   -0.00895   -0.01988   -0.02384
 61 Pd    0.00605    0.00561   -0.01805
 62 Pd    0.00653   -0.00477   -0.01383
 63 Pd   -0.00455    0.00812   -0.01101

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.936    60.936   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    265.394   265.394   1.1% |
Hamiltonian:                                35.780     0.152   0.0% |
 Atomic:                                     7.448     5.556   0.0% |
  XC Correction:                             1.892     1.892   0.0% |
 Calculate atomic Hamiltonians:             21.199    21.199   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 6.893     6.893   0.0% |
LCAO initialization:                       271.210     0.415   0.0% |
 LCAO eigensolver:                          10.570     0.005   0.0% |
  Calculate projections:                     0.136     0.136   0.0% |
  DenseAtomicCorrection:                     0.125     0.125   0.0% |
  Distribute overlap matrix:                 0.604     0.604   0.0% |
  Orbital Layouts:                           1.466     1.466   0.0% |
  Potential matrix:                          8.103     8.103   0.0% |
  Sum over cells:                            0.132     0.132   0.0% |
 LCAO to grid:                             257.692   257.692   1.1% |
 Set positions (LCAO WFS):                   2.532     0.558   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.479     1.479   0.0% |
  ST tci:                                    0.399     0.399   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.812     0.812   0.0% |
Redistribute:                                0.080     0.080   0.0% |
SCF-cycle:                               22440.289  1035.822   4.5% |-|
 Davidson:                               19083.422  3714.815  16.0% |-----|
  Apply H:                                1573.306  1542.184   6.7% |--|
   HMM T:                                   31.122    31.122   0.1% |
  Subspace diag:                          2931.022     0.044   0.0% |
   calc_h_matrix:                         2066.526   546.829   2.4% ||
    Apply H:                              1519.696  1487.549   6.4% |--|
     HMM T:                                 32.147    32.147   0.1% |
   diagonalize:                             60.404    60.404   0.3% |
   rotate_psi:                             804.049   804.049   3.5% ||
  calc. matrices:                         6445.416  3361.665  14.5% |-----|
   Apply H:                               3083.750  3022.831  13.0% |----|
    HMM T:                                  60.919    60.919   0.3% |
  diagonalize:                            2700.307  2700.307  11.7% |----|
  rotate_psi:                             1718.555  1718.555   7.4% |--|
 Density:                                 1528.842     0.010   0.0% |
  Atomic density matrices:                   4.018     4.018   0.0% |
  Mix:                                     593.658   593.658   2.6% ||
  Multipole moments:                         0.190     0.190   0.0% |
  Pseudo density:                          930.966   930.957   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              722.022     3.388   0.0% |
  Atomic:                                   96.952    54.021   0.2% |
   XC Correction:                           42.931    42.931   0.2% |
  Calculate atomic Hamiltonians:           470.811   470.811   2.0% ||
  Communicate:                               0.060     0.060   0.0% |
  Poisson:                                   1.634     1.634   0.0% |
  XC 3D grid:                              149.177   149.177   0.6% |
 Orthonormalize:                            70.181     0.003   0.0% |
  calc_s_matrix:                            12.265    12.265   0.1% |
  inverse-cholesky:                          1.496     1.496   0.0% |
  projections:                              38.656    38.656   0.2% |
  rotate_psi_s:                             17.760    17.760   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      93.880    93.880   0.4% |
-------------------------------------------------------------------
Total:                                             23168.383 100.0%

Memory usage: 2.06 GiB
Date: Tue Mar 28 00:24:31 2023
