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

User:   lacmarco@node037.cluster
Date:   Mon Mar 27 17:41:33 2023
Arch:   x86_64
Pid:    88620
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: 253.98 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     Au     Pd               
                 Pd     Pd    APd    PPd    Pd     Pd       
                                                            
            Au     Pd    PPd    PPd    Pd     Au            
       Pd     Pd    PPd    PPd    Pd     Au                 
                          Au     Pd     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Au    PPd    PPd    PAu    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Au     Au                              
                                                            
                                                            
                                                            
                                                            

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 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 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 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 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 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 Pd    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 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 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 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 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 Au     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 17:48:41  -239.124919
iter:   2 17:51:05  -222.667879  -1.32  -1.20
iter:   3 17:53:31  -227.823093  -1.29  -1.27
iter:   4 17:55:58  -224.631676  -0.93  -1.28
iter:   5 17:58:27  -202.250105  -0.89  -1.39
iter:   6 18:00:52  -191.305016  -1.84  -1.73
iter:   7 18:03:19  -187.543736  -2.00  -1.80
iter:   8 18:05:47  -186.809657  -2.49  -1.85
iter:   9 18:08:16  -187.055248  -2.11  -1.92
iter:  10 18:10:48  -185.324500  -2.51  -2.00
iter:  11 18:13:20  -185.027529  -3.11  -2.11
iter:  12 18:16:03  -184.912345c -3.11  -2.17
iter:  13 18:18:46  -184.721811c -2.91  -2.23
iter:  14 18:21:30  -184.678846c -3.27  -2.34
iter:  15 18:24:14  -184.708555c -3.53  -2.40
iter:  16 18:26:58  -184.967380c -3.64  -2.47
iter:  17 18:29:41  -184.633860c -3.67  -2.36
iter:  18 18:32:22  -184.610270c -3.89  -2.60
iter:  19 18:35:04  -184.583475c -3.86  -2.72
iter:  20 18:37:45  -184.571167c -4.51  -2.89
iter:  21 18:40:26  -184.565321c -4.50  -2.99
iter:  22 18:43:07  -184.625359c -4.34  -3.04
iter:  23 18:45:50  -184.555821c -4.38  -2.81
iter:  24 18:48:31  -184.552889c -4.99  -3.29
iter:  25 18:51:12  -184.551586c -5.30  -3.35
iter:  26 18:53:55  -184.551324c -5.23  -3.46
iter:  27 18:56:36  -184.551315c -5.87  -3.54
iter:  28 18:59:18  -184.551784c -6.01  -3.56
iter:  29 19:01:59  -184.551359c -6.16  -3.52
iter:  30 19:04:38  -184.551320c -6.35  -3.61
iter:  31 19:07:19  -184.551662c -5.93  -3.66
iter:  32 19:10:02  -184.551824c -6.01  -3.75
iter:  33 19:12:45  -184.551774c -6.29  -3.94
iter:  34 19:15:28  -184.551966c -6.36  -4.03c
iter:  35 19:18:12  -184.551643c -6.63  -3.88
iter:  36 19:20:55  -184.551487c -6.69  -4.25c
iter:  37 19:23:36  -184.551462c -7.37  -4.44c
iter:  38 19:26:11  -184.551396c -7.45c -4.52c

Converged after 38 iterations.

Dipole moment: (-28.606516, 0.168690, 0.003133) |e|*Ang

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

Kinetic:       -298.971260
Potential:      +28.376100
External:        +0.000000
XC:             +92.309009
Entropy (-ST):   -3.536752
Local:           -4.496869
--------------------------
Free energy:   -186.319773
Extrapolated:  -184.551396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45128    1.46191
  0   478     -0.43721    1.40482
  0   479     -0.42465    1.35102
  0   480     -0.40672    1.27007

  1   477     -0.37387    1.11225
  1   478     -0.35399    1.01331
  1   479     -0.34893    0.98801
  1   480     -0.33584    0.92269


Fermi level: -0.35133

No gap

Forces in eV/Ang:
  0 Pd   -0.11864   -0.00525    0.06259
  1 Pd    0.02100    0.04117   -0.04616
  2 Au   -0.19562    0.01204   -0.43444
  3 Pd   -0.14707    0.25993    0.00960
  4 Pd   -0.35059    0.23381    0.25651
  5 Pd   -0.20173    0.11159    0.42079
  6 Pd    0.26349   -0.13306    0.10192
  7 Pd    0.00435   -0.07638    0.17963
  8 Pd    0.01226    0.00473   -0.04201
  9 Pd    0.01257   -0.00882   -0.03936
 10 Pd   -0.10352    0.03832    0.11701
 11 Pd   -0.27844    0.05141    0.06638
 12 Pd   -0.11577    0.04218    0.08721
 13 Pd   -0.17077   -0.01202   -0.09321
 14 Pd   -0.08983   -0.11568   -0.08951
 15 Pd   -0.01644    0.00773   -0.12681
 16 Pd    0.12212   -0.07427   -0.04033
 17 Pd    0.10644   -0.02892   -0.01834
 18 Pd   -0.09474    0.12264    0.08040
 19 Pd   -0.06935   -0.13817    0.11447
 20 Pd   -0.02714   -0.13222    0.23165
 21 Pd   -0.09901    0.18291    0.08248
 22 Pd    0.22620   -0.05198   -0.05904
 23 Pd    0.26817   -0.16897    0.04595
 24 Pd   -0.01754   -0.23093   -0.21687
 25 Pd    0.16630    0.13312   -0.22928
 26 Pd   -0.16356    0.11991   -0.20163
 27 Pd   -0.08932    0.14613   -0.07594
 28 Pd   -0.00700    0.03903   -0.10510
 29 Pd    0.04266    0.07039    0.04884
 30 Pd    0.06119    0.13083   -0.09788
 31 Au    0.02804   -0.01467    0.45332
 32 Au   -0.03914   -0.23648   -0.67254
 33 Au   -0.02082    0.25307   -0.83465
 34 Pd    0.27519   -0.08157   -0.23052
 35 Pd    0.14839   -0.08015   -0.21422
 36 Au    0.24057   -0.28076   -0.22492
 37 Pd    0.30000   -0.10230   -0.08463
 38 Au   -0.08771    0.24305    0.02967
 39 Au   -0.09290   -0.08946    0.43985
 40 Pd   -0.21688   -0.10141    0.12373
 41 Au   -0.12542    0.11248    0.20935
 42 Pd    0.31090   -0.17879   -0.02973
 43 Pd    0.36904   -0.19125    0.24578
 44 Pd    0.03368   -0.01637   -0.07978
 45 Pd    0.16305   -0.03443   -0.06272
 46 Pd    0.17359    0.07157    0.17856
 47 Au    0.01396   -0.11501    0.61183
 48 Pd    0.04584    0.21388   -0.07536
 49 Pd   -0.00440   -0.21767    0.03136
 50 Pd   -0.08552    0.07302   -0.17127
 51 Pd   -0.02949   -0.08035   -0.19253
 52 Au    0.16554   -0.06712   -0.19729
 53 Au    0.11753   -0.04848   -0.22520
 54 Pd   -0.33817   -0.03511    0.08448
 55 Pd   -0.26279    0.34067   -0.24833
 56 Au   -0.00536    0.28111    0.23816
 57 Pd   -0.16666    0.10099    0.28251
 58 Pd    0.16474   -0.20150    0.25508
 59 Au    0.09672    0.04965    0.16893
 60 Pd    0.07907    0.03240    0.07554
 61 Pd   -0.13228   -0.08360    0.04517
 62 Pd   -0.15192   -0.09844    0.05346
 63 Pd    0.07140    0.01202    0.02949

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690408   -0.000525   10.006259    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123136    2.461489    9.995384    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.520238    0.001204    9.956556    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943858    2.483365   10.000960    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.342270    3.299877   12.342484    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938392    0.830283   12.358912    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566150    3.263190   12.327025    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121471    0.811486   12.334795    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541026    1.638721   14.629465    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959822    4.094738   14.629729    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366977    1.642081   14.645366    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.768249    4.100761   14.640303    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203281    4.918962   16.959219    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779017    2.456170   16.941177    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368346    4.903176   16.941547    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.956921    2.458145   16.937816    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552013    4.907317    9.995967    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969209    7.369225    9.998166    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367855    4.927008   10.008040    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789159    7.358299   10.011447    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212145    8.178018   12.339998    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786193    5.752160   12.325080    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.399950    8.186042   12.310928    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.985382    5.716971   12.321427    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375575    6.529900   14.611978    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812724    9.023676   14.610737    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198502    6.564983   14.613502    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624691    9.024977   14.626072    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376629    0.003903   16.939988    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637889    7.379155   16.955382    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545919    0.013083   16.940710    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.798898    7.370649   16.995829    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.373416   -0.023648    9.932746    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.794012    2.482679    9.916535    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.892262   -0.008157    9.976948    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298347    2.449357    9.978578    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.726329    3.248420   12.294341    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.313508    0.808894   12.308370    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.206087    3.300801   12.319799    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.786804    0.810178   12.360817    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.193170    1.628107   14.646038    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.621081    4.106868   14.654600    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.733362    1.620369   14.630692    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.157940    4.076495   14.658243    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543168    4.913107   16.942520    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.137341    2.453929   16.944226    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719630    4.921901   16.968354    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.284904    2.445871   17.011681    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219442    4.936132    9.992464    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633182    7.350349   10.003136    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693720    4.922046    9.982873    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118087    7.364081    9.980747    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.556355    8.184529   12.297103    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.132789    5.729020   12.294313    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.018570    8.187729   12.325281    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.607344    5.767935   12.292000    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.051851    6.581104   14.657481    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.454485    9.020463   14.661916    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556275    6.532842   14.659173    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.968237    9.015329   14.650558    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710178    0.003240   16.958052    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945337    7.363757   16.955014    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849551   -0.009844   16.955844    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128176    7.373318   16.953447    ( 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 19:30:18  -197.603550  -1.40
iter:   2 19:33:03  -223.744602  -1.30  -1.80
iter:   3 19:36:04  -188.720931  -1.80  -1.56
iter:   4 19:38:54  -186.423599  -2.53  -2.07
iter:   5 19:41:38  -185.580697  -2.83  -2.23
iter:   6 19:44:23  -185.104061  -3.24  -2.35
iter:   7 19:47:11  -184.990779  -3.39  -2.54
iter:   8 19:49:58  -184.929615c -3.61  -2.65
iter:   9 19:52:45  -184.909111c -3.68  -2.79
iter:  10 19:55:28  -184.901339c -4.34  -2.92
iter:  11 19:58:09  -184.907988c -4.50  -2.98
iter:  12 20:00:52  -184.891646c -4.87  -2.98
iter:  13 20:03:37  -184.886912c -4.81  -3.09
iter:  14 20:06:23  -184.885890c -4.90  -3.23
iter:  15 20:08:41  -184.884672c -5.14  -3.27
iter:  16 20:11:13  -184.884459c -5.30  -3.36
iter:  17 20:13:46  -184.885501c -5.51  -3.38
iter:  18 20:16:21  -184.884367c -5.56  -3.38
iter:  19 20:18:56  -184.882788c -5.43  -3.42
iter:  20 20:21:32  -184.882320c -5.67  -3.63
iter:  21 20:24:14  -184.882336c -5.88  -3.72
iter:  22 20:26:52  -184.882136c -6.22  -3.76
iter:  23 20:29:28  -184.883001c -5.94  -3.86
iter:  24 20:32:05  -184.882168c -6.12  -3.75
iter:  25 20:34:41  -184.882247c -6.50  -3.96
iter:  26 20:37:18  -184.882246c -6.69  -4.08c
iter:  27 20:39:58  -184.882344c -7.11  -4.14c
iter:  28 20:42:39  -184.882353c -7.00  -4.15c
iter:  29 20:45:19  -184.882473c -7.18  -4.22c
iter:  30 20:47:57  -184.882450c -7.12  -4.25c
iter:  31 20:50:32  -184.882508c -7.39  -4.27c
iter:  32 20:53:12  -184.882499c -7.63c -4.43c

Converged after 32 iterations.

Dipole moment: (-24.100847, 1.684755, 0.012170) |e|*Ang

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

Kinetic:       -317.840887
Potential:      +44.710580
External:        +0.000000
XC:             +94.510180
Entropy (-ST):   -3.547399
Local:           -4.488672
--------------------------
Free energy:   -186.656198
Extrapolated:  -184.882499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45810    1.47021
  0   478     -0.43902    1.39269
  0   479     -0.42568    1.33483
  0   480     -0.40931    1.26025

  1   477     -0.37920    1.11533
  1   478     -0.35936    1.01663
  1   479     -0.35311    0.98539
  1   480     -0.34152    0.92759


Fermi level: -0.35603

No gap

Forces in eV/Ang:
  0 Pd   -0.00309   -0.01868    0.00994
  1 Pd    0.05396    0.00541   -0.05339
  2 Au   -0.03264   -0.02243   -0.11729
  3 Pd    0.00487    0.00705    0.05568
  4 Pd    0.06790   -0.05405   -0.03679
  5 Pd   -0.03564   -0.04114   -0.09446
  6 Pd    0.01772   -0.02652    0.04103
  7 Pd    0.13922   -0.10365   -0.08297
  8 Pd    0.03973    0.02595    0.04558
  9 Pd   -0.02073   -0.03826    0.05642
 10 Pd   -0.10479    0.06871    0.09058
 11 Pd   -0.06161    0.00227    0.02822
 12 Pd   -0.05199    0.02152    0.03448
 13 Pd   -0.06451   -0.00324   -0.02174
 14 Pd   -0.07353   -0.01379   -0.03837
 15 Pd   -0.02551    0.01394   -0.06689
 16 Pd    0.05514   -0.01669   -0.02179
 17 Pd    0.06143   -0.04472   -0.03211
 18 Pd   -0.00508    0.04774    0.04098
 19 Pd    0.00159   -0.04019    0.05713
 20 Pd   -0.02192    0.10261   -0.07832
 21 Pd   -0.02741    0.00634   -0.00570
 22 Pd    0.06488   -0.01534    0.02125
 23 Pd    0.00901    0.01394    0.00743
 24 Pd    0.01919    0.03810    0.05234
 25 Pd    0.03745   -0.06561    0.06105
 26 Pd   -0.10491    0.05754    0.06847
 27 Pd   -0.06552    0.06775    0.04018
 28 Pd   -0.05280    0.01957   -0.00351
 29 Pd   -0.02985    0.06028    0.02359
 30 Pd    0.02518    0.03885   -0.07676
 31 Au   -0.03550    0.02425    0.14457
 32 Au    0.01568    0.03854   -0.18839
 33 Au   -0.02707   -0.00705   -0.24667
 34 Pd    0.00281    0.04912   -0.06445
 35 Pd   -0.00982   -0.00560   -0.10781
 36 Au    0.00571    0.09875    0.06040
 37 Pd   -0.01075   -0.01266    0.00736
 38 Au   -0.07925   -0.01911   -0.10922
 39 Au   -0.08250    0.06333   -0.24137
 40 Pd    0.07125    0.07203    0.12845
 41 Au    0.09193   -0.03397    0.06740
 42 Pd   -0.00283    0.06624    0.10228
 43 Pd   -0.00228   -0.00715   -0.01336
 44 Pd    0.05518   -0.03306    0.05158
 45 Pd    0.06143   -0.03395    0.01149
 46 Pd    0.07113   -0.00085    0.09106
 47 Au    0.01751   -0.03795    0.25279
 48 Pd   -0.02130    0.04991   -0.07254
 49 Pd   -0.04248   -0.00640   -0.04624
 50 Pd   -0.04128    0.00172   -0.09895
 51 Pd   -0.00565   -0.02613   -0.10883
 52 Au    0.01382   -0.03869    0.04051
 53 Au   -0.01903   -0.05314    0.06267
 54 Pd   -0.04813    0.07356   -0.05089
 55 Pd    0.02730   -0.01831    0.01841
 56 Au    0.03805   -0.06600   -0.02866
 57 Pd    0.01158   -0.05924    0.07199
 58 Pd    0.02994   -0.01923   -0.03145
 59 Au    0.01883   -0.05708    0.02151
 60 Pd    0.06816   -0.01958    0.05290
 61 Pd    0.01131   -0.04596    0.04392
 62 Pd   -0.05446   -0.03758    0.09771
 63 Pd    0.04883    0.00590    0.10707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688484   -0.002658   10.008192    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129377    2.462636    9.988872    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.514024   -0.001112    9.937807    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.942435    2.487610   10.007238    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.345094    3.297026   12.341841    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.931765    0.827228   12.354089    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.571621    3.258487   12.332916    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136907    0.799019   12.328027    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545578    1.641650   14.633939    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957700    4.090394   14.635436    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354022    1.650181   14.656931    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.757732    4.101697   14.644306    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.195994    4.921902   16.964190    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.769614    2.455652   16.937532    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.359027    4.900111   16.936116    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953884    2.459788   16.928737    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.559732    4.904483    9.993023    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977414    7.363900    9.994374    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366030    4.933917   10.013639    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788410    7.352017   10.019283    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209362    8.187588   12.334436    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781845    5.755299   12.325551    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.410132    8.183654   12.312488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989952    5.716257   12.322861    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377461    6.531029   14.614868    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.819078    9.018205   14.614422    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.184733    6.572938   14.618376    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.616263    9.034409   14.629497    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370704    0.006584   16.938198    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635161    7.386751   16.958638    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549516    0.019119   16.930927    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.795350    7.373132   17.017842    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.374626   -0.022544    9.902969    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.790745    2.485274    9.878159    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896241   -0.003819    9.966755    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299241    2.447670    9.963814    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.730168    3.255583   12.298013    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.316321    0.806132   12.308055    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.196164    3.301930   12.308132    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.776453    0.815980   12.340023    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.198148    1.634711   14.661876    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629562    4.104617   14.664837    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.737196    1.625301   14.641593    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.162609    4.073155   14.660045    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.549712    4.909237   16.947153    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.146300    2.449720   16.944659    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.729802    4.922761   16.980794    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.287024    2.440145   17.047761    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217701    4.944497    9.983447    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628431    7.346739    9.998448    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688020    4.923210    9.969660    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117070    7.360124    9.966159    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.560089    8.179361   12.298947    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.132255    5.722504   12.298231    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.008744    8.195386   12.320787    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.606854    5.770455   12.290721    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.055982    6.577562   14.657492    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453542    9.015266   14.673635    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.561778    6.528031   14.659102    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.971606    9.009686   14.655186    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718761    0.001509   16.964903    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944822    7.357565   16.960467    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.841509   -0.015308   16.967349    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134522    7.374130   16.965666    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:57:03  -187.421963  -2.20
iter:   2 20:59:43  -194.843157  -2.00  -2.15
iter:   3 21:02:22  -186.175025  -2.39  -1.87
iter:   4 21:04:59  -185.120588  -3.30  -2.31
iter:   5 21:07:36  -184.989388  -3.75  -2.71
iter:   6 21:10:15  -184.960686c -4.13  -2.90
iter:   7 21:12:56  -184.949986c -4.54  -3.03
iter:   8 21:15:35  -184.943695c -4.39  -3.15
iter:   9 21:18:15  -184.941576c -4.86  -3.31
iter:  10 21:20:57  -184.941371c -5.38  -3.42
iter:  11 21:23:39  -184.942480c -5.52  -3.47
iter:  12 21:26:22  -184.940225c -5.65  -3.45
iter:  13 21:29:05  -184.939497c -5.44  -3.62
iter:  14 21:31:43  -184.939428c -6.12  -3.81
iter:  15 21:34:22  -184.939216c -6.38  -3.89
iter:  16 21:37:00  -184.938998c -6.26  -3.95
iter:  17 21:39:35  -184.939803c -6.13  -4.01c
iter:  18 21:42:12  -184.938805c -6.45  -3.81
iter:  19 21:44:48  -184.938781c -6.93  -4.22c
iter:  20 21:47:30  -184.938775c -7.02  -4.35c
iter:  21 21:50:11  -184.938796c -7.30  -4.44c
iter:  22 21:52:52  -184.938799c -7.37  -4.51c
iter:  23 21:55:33  -184.938858c -7.58c -4.58c

Converged after 23 iterations.

Dipole moment: (-25.732948, 1.252110, 0.013448) |e|*Ang

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

Kinetic:       -323.947029
Potential:      +49.793934
External:        +0.000000
XC:             +95.530158
Entropy (-ST):   -3.546265
Local:           -4.542789
--------------------------
Free energy:   -186.711990
Extrapolated:  -184.938858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46025    1.46341
  0   478     -0.44217    1.38952
  0   479     -0.43008    1.33711
  0   480     -0.41319    1.26022

  1   477     -0.38239    1.11190
  1   478     -0.36341    1.01745
  1   479     -0.35660    0.98342
  1   480     -0.34538    0.92741


Fermi level: -0.35992

No gap

Forces in eV/Ang:
  0 Pd    0.00415   -0.01408   -0.00810
  1 Pd    0.00996    0.01761   -0.01022
  2 Au    0.02427   -0.01945   -0.10991
  3 Pd    0.03003   -0.03412    0.02699
  4 Pd    0.06865   -0.06256   -0.05999
  5 Pd    0.03996   -0.02722   -0.12935
  6 Pd   -0.01708   -0.00026    0.01517
  7 Pd    0.00909    0.01864   -0.03691
  8 Pd   -0.03300    0.00467   -0.02380
  9 Pd   -0.02023    0.02365   -0.01090
 10 Pd    0.02946   -0.02595   -0.06664
 11 Pd    0.05495   -0.00377   -0.01905
 12 Pd   -0.01048   -0.00339    0.00966
 13 Pd   -0.00661    0.00491    0.03449
 14 Pd   -0.02929    0.01721    0.02023
 15 Pd   -0.02073    0.01204    0.05985
 16 Pd   -0.00069    0.00897    0.00359
 17 Pd    0.00424   -0.00059   -0.01750
 18 Pd    0.02151   -0.00985    0.00156
 19 Pd    0.01047   -0.00058   -0.00636
 20 Pd    0.03022    0.02575   -0.07123
 21 Pd    0.03328   -0.03439    0.02027
 22 Pd   -0.02341    0.01348    0.04121
 23 Pd   -0.03304    0.00729    0.02713
 24 Pd   -0.00115    0.04322    0.08308
 25 Pd   -0.03976   -0.01537    0.08004
 26 Pd    0.00408   -0.01011    0.06998
 27 Pd    0.02196   -0.02294   -0.00413
 28 Pd   -0.03144    0.00098    0.04278
 29 Pd   -0.00794    0.01539   -0.00348
 30 Pd    0.00065    0.00363    0.00505
 31 Au   -0.02851    0.00853    0.10086
 32 Au   -0.00922    0.02249   -0.11690
 33 Au   -0.00986    0.00934   -0.15406
 34 Pd   -0.02380    0.00628   -0.02117
 35 Pd   -0.00224    0.02117   -0.02965
 36 Au   -0.05326   -0.01541   -0.00440
 37 Pd   -0.02809    0.03680    0.04115
 38 Au    0.00612   -0.04160   -0.05639
 39 Au   -0.00821    0.01609   -0.08783
 40 Pd    0.02554    0.02418    0.01461
 41 Au   -0.01072   -0.01966    0.05512
 42 Pd   -0.01923    0.01249    0.05655
 43 Pd   -0.02623    0.02390    0.00965
 44 Pd    0.01019   -0.01083    0.06507
 45 Pd    0.00753   -0.00521    0.05100
 46 Pd    0.02947   -0.00567    0.05435
 47 Au    0.00319    0.00405    0.15348
 48 Pd   -0.02574   -0.01264   -0.05778
 49 Pd   -0.01770    0.03842   -0.05021
 50 Pd   -0.00294   -0.01687   -0.04363
 51 Pd    0.01789   -0.01491   -0.01859
 52 Au   -0.05161    0.01856   -0.00713
 53 Au   -0.00629    0.02736   -0.02285
 54 Pd    0.03839    0.04747   -0.05647
 55 Pd    0.00568   -0.04440    0.05862
 56 Au   -0.02014   -0.02380    0.00692
 57 Pd    0.02207    0.02536   -0.05159
 58 Pd    0.00236   -0.00705   -0.01490
 59 Au    0.00281    0.01209    0.03040
 60 Pd    0.01861   -0.01976    0.03908
 61 Pd    0.02097   -0.01280    0.04554
 62 Pd    0.00006   -0.01344    0.07708
 63 Pd    0.00979   -0.02409    0.07492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687539   -0.005554   10.008234    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133477    2.465850    9.984465    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.513676   -0.004735    9.911882    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945172    2.486159   10.013687    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353759    3.288482   12.334709    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.933424    0.822825   12.336474    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.573101    3.255688   12.338113    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.144559    0.796051   12.321156    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542867    1.643543   14.632156    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954051    4.091892   14.635997    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352212    1.650085   14.653008    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.759430    4.101870   14.643676    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190800    4.922894   16.968140    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.763752    2.456058   16.940321    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.350502    4.900560   16.936181    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949609    2.462212   16.932663    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563568    4.904122    9.992068    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.982047    7.361448    9.990231    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367726    4.936129   10.016662    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789147    7.348493   10.022319    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212315    8.194331   12.323541    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784139    5.752876   12.329119    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.412423    8.184251   12.318577    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.988839    5.715939   12.327567    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377964    6.536153   14.626429    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817114    9.014617   14.625805    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.178632    6.575528   14.628999    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615343    9.035958   14.629849    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363788    0.008068   16.942846    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633185    7.392485   16.959789    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551467    0.022927   16.927009    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.790043    7.375265   17.043950    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.373578   -0.020391    9.870040    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.787881    2.489236    9.835441    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896232   -0.001660    9.958142    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300219    2.449464    9.952227    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.725729    3.254601   12.297500    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.315383    0.809552   12.313206    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.192403    3.298039   12.295564    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.770461    0.820076   12.321824    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202447    1.640204   14.671217    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.630752    4.101617   14.678128    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.737996    1.627976   14.653869    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.163126    4.073964   14.663681    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.554050    4.906016   16.957743    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.152061    2.447040   16.951644    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.739224    4.922760   16.994689    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.288432    2.437648   17.088064    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213639    4.947484    9.971115    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623953    7.349322    9.989630    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.684730    4.921763    9.957006    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118994    7.355892    9.956341    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.555371    8.179439   12.297468    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.131879    5.723386   12.295213    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.008017    8.205013   12.311496    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.605816    5.767348   12.296922    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.054804    6.574501   14.659958    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.455230    9.017340   14.672930    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.565400    6.523802   14.658560    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.973990    9.009384   14.662432    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.725407   -0.001790   16.973705    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946747    7.352693   16.969417    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.837267   -0.020064   16.983289    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.138956    7.371138   16.981446    ( 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 21:59:23  -186.066267  -2.40
iter:   2 22:02:01  -185.414915  -2.57  -2.28
iter:   3 22:04:40  -185.623736  -3.25  -2.56
iter:   4 22:07:18  -185.044287  -3.65  -2.38
iter:   5 22:09:56  -184.988990  -4.41  -2.79
iter:   6 22:12:36  -184.976843c -4.28  -3.08
iter:   7 22:15:14  -184.974860c -4.80  -3.28
iter:   8 22:17:55  -184.973706c -5.12  -3.38
iter:   9 22:20:34  -184.973840c -5.59  -3.46
iter:  10 22:23:14  -184.976734c -5.58  -3.49
iter:  11 22:25:55  -184.973039c -5.41  -3.39
iter:  12 22:28:34  -184.972580c -5.74  -3.63
iter:  13 22:31:12  -184.972365c -6.08  -3.77
iter:  14 22:33:50  -184.972159c -6.38  -3.84
iter:  15 22:36:29  -184.972344c -6.22  -3.92
iter:  16 22:39:10  -184.973240c -6.07  -3.88
iter:  17 22:41:50  -184.971887c -6.34  -3.75
iter:  18 22:44:30  -184.971874c -6.73  -4.19c
iter:  19 22:47:06  -184.971840c -7.20  -4.29c
iter:  20 22:49:45  -184.971796c -7.09  -4.35c
iter:  21 22:52:23  -184.971802c -7.28  -4.43c
iter:  22 22:55:04  -184.971892c -7.28  -4.48c
iter:  23 22:57:45  -184.971778c -7.52c -4.37c

Converged after 23 iterations.

Dipole moment: (-25.797903, 1.578742, 0.016389) |e|*Ang

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

Kinetic:       -331.769437
Potential:      +56.313323
External:        +0.000000
XC:             +96.820230
Entropy (-ST):   -3.538982
Local:           -4.566402
--------------------------
Free energy:   -186.741268
Extrapolated:  -184.971778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46302    1.45587
  0   478     -0.44737    1.39172
  0   479     -0.43559    1.34072
  0   480     -0.41768    1.25933

  1   477     -0.38646    1.10884
  1   478     -0.36818    1.01786
  1   479     -0.36026    0.97830
  1   480     -0.34914    0.92282


Fermi level: -0.36461

No gap

Forces in eV/Ang:
  0 Pd    0.00575    0.00452    0.00383
  1 Pd   -0.00596    0.00377    0.01056
  2 Au    0.00803    0.00952   -0.07497
  3 Pd    0.01800   -0.02649   -0.02115
  4 Pd    0.02121   -0.00176   -0.04213
  5 Pd    0.02690   -0.01463   -0.08358
  6 Pd   -0.03003    0.02201   -0.01439
  7 Pd   -0.04871    0.03770   -0.01297
  8 Pd   -0.01033   -0.02526   -0.04891
  9 Pd    0.03268    0.00218   -0.02691
 10 Pd    0.04153   -0.03374   -0.07727
 11 Pd    0.04384   -0.01154   -0.02908
 12 Pd    0.00794   -0.00852    0.02089
 13 Pd    0.01765    0.00270    0.02755
 14 Pd    0.01716    0.01001    0.03165
 15 Pd    0.00603    0.00067    0.04485
 16 Pd   -0.01238    0.00835    0.01267
 17 Pd   -0.02382    0.01714    0.01378
 18 Pd    0.01359   -0.02675   -0.00638
 19 Pd    0.00055    0.01766   -0.01966
 20 Pd    0.01992   -0.02695   -0.00577
 21 Pd    0.03054   -0.01350    0.03122
 22 Pd   -0.05017    0.01233    0.03360
 23 Pd    0.00112    0.00148    0.01038
 24 Pd    0.01089    0.01044    0.05089
 25 Pd   -0.02007    0.00676    0.02017
 26 Pd    0.03407   -0.00701    0.03485
 27 Pd    0.03688   -0.03470   -0.05745
 28 Pd    0.01097   -0.00447    0.01865
 29 Pd   -0.00158   -0.02277   -0.00008
 30 Pd   -0.01196   -0.01607    0.03746
 31 Au    0.01092   -0.01485    0.06057
 32 Au    0.01423   -0.00577   -0.07265
 33 Au    0.02057   -0.00327   -0.07840
 34 Pd   -0.02474   -0.00183   -0.00094
 35 Pd   -0.00628    0.00866   -0.00483
 36 Au   -0.02728   -0.01295   -0.00891
 37 Pd   -0.02878    0.01069    0.02309
 38 Au    0.03922   -0.02865   -0.03227
 39 Au    0.05508   -0.00572   -0.04288
 40 Pd    0.00687   -0.01142   -0.00482
 41 Au   -0.02436   -0.03173    0.03847
 42 Pd   -0.03397    0.00309    0.03312
 43 Pd   -0.04930    0.03047    0.01245
 44 Pd   -0.01995    0.00884    0.04693
 45 Pd   -0.03279    0.01231    0.05604
 46 Pd   -0.01195   -0.00817    0.02776
 47 Au   -0.00646    0.01362    0.04683
 48 Pd    0.00347   -0.02662   -0.02357
 49 Pd    0.02329    0.00630   -0.02529
 50 Pd    0.00183   -0.00240    0.00847
 51 Pd    0.00288    0.00874    0.00122
 52 Au   -0.01307    0.05046   -0.01992
 53 Au   -0.04301    0.01423   -0.03713
 54 Pd    0.04399   -0.02206   -0.05561
 55 Pd    0.00378   -0.01950    0.00929
 56 Au    0.00319    0.02248    0.01485
 57 Pd    0.02102    0.02419   -0.03590
 58 Pd   -0.04079    0.03531    0.02513
 59 Au   -0.04856    0.03742    0.02785
 60 Pd   -0.02804    0.00694    0.04864
 61 Pd   -0.00368    0.01637    0.04298
 62 Pd    0.01922    0.00567    0.02478
 63 Pd   -0.01334   -0.01644   -0.00127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687510   -0.006469   10.009408    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135769    2.467871    9.982688    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.512947   -0.005181    9.885990    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948419    2.482895   10.014465    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360692    3.284529   12.325696    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936155    0.818228   12.316361    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570654    3.256710   12.339412    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.144155    0.797208   12.314920    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541663    1.641165   14.625323    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957200    4.091491   14.633693    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354205    1.647219   14.643176    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.763631    4.100445   14.640172    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188108    4.922785   16.974148    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.761697    2.456458   16.944427    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.347506    4.901335   16.939468    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948189    2.463620   16.938240    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.565238    4.904442    9.992825    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.982373    7.361696    9.989827    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369838    4.934809   10.018352    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789250    7.348147   10.022631    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215574    8.195224   12.317389    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788330    5.750930   12.335286    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.408510    8.185645   12.326246    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.990019    5.715803   12.331197    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380340    6.539770   14.638961    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815237    9.012890   14.633794    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.177759    6.577661   14.639325    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618232    9.033924   14.622129    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.361392    0.008673   16.946755    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631495    7.393164   16.961122    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551354    0.023543   16.928568    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.788886    7.374430   17.068639    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.375736   -0.020287    9.838866    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.789107    2.490914    9.797512    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.893660    0.000022    9.952049    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299891    2.450900    9.943211    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.721196    3.254255   12.296947    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.311546    0.811542   12.318397    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.194248    3.292709   12.282966    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.773846    0.822246   12.303166    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206341    1.642206   14.678266    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629827    4.095113   14.691582    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.734255    1.630732   14.666277    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.157196    4.077896   14.667424    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.554370    4.905149   16.969875    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.151633    2.446789   16.962734    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.743596    4.921776   17.007334    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.288539    2.437201   17.119604    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212289    4.946894    9.960662    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624619    7.350075    9.981391    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682220    4.921254    9.950119    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119796    7.354620    9.948916    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.552869    8.185694   12.294380    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.125041    5.723984   12.289548    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.011589    8.207125   12.298521    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.605823    5.764115   12.300036    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.056072    6.575959   14.663151    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458710    9.020295   14.670632    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.562020    6.526322   14.662277    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.968363    9.013408   14.670563    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.725879   -0.002346   16.986167    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946658    7.351728   16.980651    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.836404   -0.022424   16.995875    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.140276    7.367828   16.990183    ( 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 23:01:38  -185.956250  -2.52
iter:   2 23:04:20  -185.943512  -2.50  -2.29
iter:   3 23:07:02  -186.067523c -3.03  -2.41
iter:   4 23:09:43  -185.016807  -3.58  -2.30
iter:   5 23:12:24  -185.001067  -4.57  -2.98
iter:   6 23:15:04  -184.993109c -4.37  -3.14
iter:   7 23:17:45  -184.990285c -4.89  -3.30
iter:   8 23:20:28  -184.989681c -5.26  -3.44
iter:   9 23:23:10  -184.989294c -5.77  -3.51
iter:  10 23:25:52  -184.990309c -5.42  -3.58
iter:  11 23:28:34  -184.990834c -5.57  -3.62
iter:  12 23:31:17  -184.988699c -5.95  -3.53
iter:  13 23:34:00  -184.988420c -6.48  -3.93
iter:  14 23:36:42  -184.988249c -6.54  -3.94
iter:  15 23:39:23  -184.988053c -6.51  -4.03c
iter:  16 23:42:06  -184.987971c -6.66  -4.10c
iter:  17 23:45:14  -184.987938c -6.86  -4.20c
iter:  18 23:47:57  -184.987986c -6.89  -4.17c
iter:  19 23:50:40  -184.987927c -7.27  -4.27c
iter:  20 23:53:24  -184.987943c -7.05  -4.42c
iter:  21 23:56:04  -184.987948c -7.53c -4.60c

Converged after 21 iterations.

Dipole moment: (-25.926892, 1.757088, 0.015764) |e|*Ang

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

Kinetic:       -338.326714
Potential:      +61.719711
External:        +0.000000
XC:             +97.971040
Entropy (-ST):   -3.531718
Local:           -4.586126
--------------------------
Free energy:   -186.753807
Extrapolated:  -184.987948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46533    1.44942
  0   478     -0.45224    1.39571
  0   479     -0.44046    1.34491
  0   480     -0.42048    1.25407

  1   477     -0.39040    1.10890
  1   478     -0.37172    1.01592
  1   479     -0.36375    0.97607
  1   480     -0.35231    0.91905


Fermi level: -0.36853

No gap

Forces in eV/Ang:
  0 Pd   -0.00120    0.01269    0.01882
  1 Pd   -0.01694   -0.00085    0.02073
  2 Au    0.00527    0.00711   -0.01512
  3 Pd    0.00689   -0.00992   -0.04762
  4 Pd   -0.01126    0.01701   -0.02333
  5 Pd    0.01321   -0.00126   -0.03657
  6 Pd   -0.01111    0.02480   -0.01585
  7 Pd   -0.05076    0.01604    0.01315
  8 Pd    0.00013   -0.01551   -0.01523
  9 Pd    0.01376   -0.00263    0.00030
 10 Pd    0.03419   -0.02953   -0.04892
 11 Pd    0.02631   -0.01871   -0.01167
 12 Pd    0.01501   -0.01721    0.02373
 13 Pd    0.02276   -0.00277   -0.00018
 14 Pd    0.03517   -0.00305    0.01980
 15 Pd    0.01308   -0.01199   -0.01619
 16 Pd   -0.01273    0.00425    0.01875
 17 Pd   -0.02581    0.01540    0.03504
 18 Pd    0.00998   -0.01964   -0.00234
 19 Pd   -0.00558    0.02168    0.00537
 20 Pd   -0.01162   -0.02988    0.01406
 21 Pd    0.01554    0.01179    0.01374
 22 Pd   -0.02770    0.00106    0.02502
 23 Pd   -0.00606    0.01629    0.01722
 24 Pd   -0.00656    0.00184    0.02616
 25 Pd   -0.01718    0.02252   -0.00532
 26 Pd    0.04736   -0.01429    0.00810
 27 Pd    0.03110   -0.01221   -0.04807
 28 Pd    0.02761   -0.00770   -0.02632
 29 Pd    0.00901   -0.02744    0.00139
 30 Pd   -0.00965   -0.01854    0.01550
 31 Au    0.01719   -0.00716    0.01175
 32 Au    0.00855   -0.01307   -0.02746
 33 Au    0.02256   -0.00809   -0.01318
 34 Pd   -0.00278   -0.00320   -0.00880
 35 Pd    0.00393   -0.00866    0.01137
 36 Au   -0.00950   -0.02130    0.00596
 37 Pd    0.00530    0.00347    0.00469
 38 Au    0.03097    0.00237    0.00297
 39 Au    0.02480   -0.00494    0.00176
 40 Pd   -0.02875   -0.01699   -0.01503
 41 Au   -0.02415    0.00807    0.00570
 42 Pd   -0.00787   -0.01479    0.01145
 43 Pd   -0.00681    0.00945    0.02471
 44 Pd   -0.02098    0.00906   -0.00354
 45 Pd   -0.02760    0.01501    0.01756
 46 Pd   -0.03886   -0.00360    0.00332
 47 Au   -0.01791    0.01278   -0.01695
 48 Pd    0.01365   -0.01658    0.01420
 49 Pd    0.02267   -0.00678   -0.00287
 50 Pd    0.00650   -0.00256    0.02705
 51 Pd    0.00420    0.01589    0.00595
 52 Au    0.00292   -0.01043   -0.00517
 53 Au    0.00317    0.02694   -0.00519
 54 Pd    0.03695   -0.03326   -0.03281
 55 Pd   -0.01354   -0.00324   -0.00319
 56 Au   -0.01212    0.01625    0.00544
 57 Pd   -0.00794    0.02935   -0.01811
 58 Pd   -0.01883    0.02156    0.02267
 59 Au   -0.01564    0.01197    0.03246
 60 Pd   -0.04087    0.00926    0.03036
 61 Pd   -0.01101    0.02593    0.02273
 62 Pd    0.01296    0.02076   -0.00153
 63 Pd   -0.02485    0.00512   -0.03215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687414   -0.005341   10.011912    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134657    2.468237    9.984361    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.513412   -0.004750    9.878379    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950098    2.480881   10.009498    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.361729    3.284900   12.320519    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938210    0.816697   12.306689    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568846    3.259702   12.338144    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139354    0.798460   12.314373    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541665    1.639190   14.622720    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959015    4.090883   14.633896    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357889    1.643658   14.636063    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.767395    4.097902   14.638323    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188985    4.920833   16.978366    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.763548    2.456188   16.945103    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.350443    4.901116   16.942196    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949177    2.462589   16.936909    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.564435    4.904941    9.995063    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.979865    7.363175    9.993621    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371534    4.932556   10.018717    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788705    7.350405   10.023823    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214651    8.192993   12.316749    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790883    5.751810   12.337966    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.404898    8.185953   12.331034    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989188    5.718057   12.334114    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380101    6.541359   14.645330    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812865    9.014540   14.635672    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.182467    6.576699   14.643203    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622019    9.032574   14.615459    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363652    0.008010   16.944443    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631957    7.390593   16.961692    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550384    0.021723   16.930006    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.790239    7.373737   17.075859    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377234   -0.021207    9.828264    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.791728    2.490049    9.786841    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.892650    0.000477    9.949332    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300133    2.450189    9.942006    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.718899    3.252631   12.298292    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.311149    0.812452   12.320178    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.197605    3.291570   12.279856    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.776554    0.822780   12.297195    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204431    1.641388   14.678870    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.627651    4.094557   14.695333    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.732396    1.630198   14.671057    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.155056    4.079850   14.670843    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.552465    4.905720   16.972338    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.148783    2.448224   16.967106    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.740353    4.921098   17.010920    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.286554    2.438395   17.125759    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213335    4.945087    9.959680    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626947    7.349668    9.978926    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682227    4.920726    9.951139    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120516    7.356040    9.947347    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.552542    8.185146   12.293732    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.124076    5.727051   12.288630    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.016615    8.204473   12.291534    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.604612    5.762553   12.300844    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.055034    6.577197   14.663949    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458629    9.023871   14.668295    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.559430    6.529209   14.665081    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.965740    9.014973   14.676151    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721727   -0.001651   16.992595    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945621    7.354240   16.985922    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.837377   -0.020673   16.999146    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137965    7.367831   16.989195    ( 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 23:59:57  -185.201232  -3.17
iter:   2 00:02:37  -185.310405  -3.17  -2.65
iter:   3 00:05:18  -185.328246c -3.55  -2.63
iter:   4 00:07:59  -184.997625c -4.13  -2.53
iter:   5 00:10:40  -184.995697c -5.08  -3.37
iter:   6 00:13:20  -184.994540c -5.40  -3.48
iter:   7 00:16:00  -184.993874c -5.48  -3.59
iter:   8 00:18:34  -184.993529c -5.69  -3.74
iter:   9 00:21:12  -184.993427c -6.28  -3.86
iter:  10 00:23:49  -184.993328c -6.17  -3.94
iter:  11 00:26:28  -184.993347c -6.28  -4.07c
iter:  12 00:29:05  -184.993587c -6.67  -4.21c
iter:  13 00:31:41  -184.993298c -6.91  -4.05c
iter:  14 00:34:18  -184.993260c -7.06  -4.28c
iter:  15 00:36:56  -184.993183c -6.92  -4.45c
iter:  16 00:39:32  -184.993143c -7.40  -4.64c
iter:  17 00:42:09  -184.993141c -7.63c -4.75c

Converged after 17 iterations.

Dipole moment: (-25.481484, 1.804764, 0.015572) |e|*Ang

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

Kinetic:       -339.786958
Potential:      +62.885019
External:        +0.000000
XC:             +98.250667
Entropy (-ST):   -3.529913
Local:           -4.576913
--------------------------
Free energy:   -186.758098
Extrapolated:  -184.993141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46671    1.44883
  0   478     -0.45418    1.39741
  0   479     -0.44253    1.34726
  0   480     -0.42131    1.25076

  1   477     -0.39214    1.10992
  1   478     -0.37281    1.01373
  1   479     -0.36495    0.97443
  1   480     -0.35360    0.91786


Fermi level: -0.37006

No gap

Forces in eV/Ang:
  0 Pd   -0.00030    0.00436    0.01472
  1 Pd   -0.00924   -0.00394    0.01627
  2 Au    0.00140    0.00087    0.01245
  3 Pd   -0.00181    0.00266   -0.03968
  4 Pd   -0.01865    0.01867   -0.00246
  5 Pd   -0.01016    0.00325   -0.00374
  6 Pd    0.00711    0.00315   -0.00524
  7 Pd   -0.00319   -0.00369    0.02056
  8 Pd    0.00726   -0.00482   -0.00582
  9 Pd    0.00784   -0.00171    0.00245
 10 Pd    0.00121    0.00058   -0.02218
 11 Pd   -0.00701   -0.00059   -0.00272
 12 Pd    0.00534   -0.00928    0.01918
 13 Pd    0.00866   -0.00571   -0.01042
 14 Pd    0.02263   -0.00475    0.00630
 15 Pd    0.00989   -0.01559   -0.03637
 16 Pd   -0.00289    0.00155    0.01223
 17 Pd   -0.00561    0.00173    0.02370
 18 Pd    0.00349    0.00036    0.00370
 19 Pd   -0.00717    0.01044    0.01483
 20 Pd   -0.00732   -0.00379    0.01802
 21 Pd   -0.01101    0.01047    0.00929
 22 Pd   -0.00471   -0.00383    0.01499
 23 Pd    0.01250   -0.00010    0.01568
 24 Pd    0.00580   -0.01117    0.00629
 25 Pd    0.00597    0.00415   -0.00503
 26 Pd    0.00455    0.00260   -0.00413
 27 Pd   -0.00222    0.00323   -0.02603
 28 Pd    0.01176   -0.00423   -0.03363
 29 Pd    0.00427   -0.00739    0.00430
 30 Pd   -0.00173   -0.01309   -0.00849
 31 Au    0.01089    0.00113   -0.01004
 32 Au    0.00233   -0.00753   -0.01269
 33 Au    0.01341   -0.00659    0.00669
 34 Pd    0.00804   -0.00548   -0.00452
 35 Pd    0.00736   -0.00912    0.00884
 36 Au    0.01497    0.00511    0.02127
 37 Pd   -0.00120   -0.01774    0.00669
 38 Au   -0.00202    0.00662    0.01394
 39 Au    0.00833   -0.00732   -0.00084
 40 Pd   -0.01423   -0.00965   -0.02299
 41 Au   -0.00556    0.00162   -0.00784
 42 Pd   -0.00068   -0.00611   -0.00054
 43 Pd    0.00906   -0.00608    0.00625
 44 Pd   -0.00558    0.00715   -0.01694
 45 Pd   -0.01140    0.00286   -0.00238
 46 Pd   -0.03094    0.00066   -0.00426
 47 Au   -0.01243    0.00561   -0.02597
 48 Pd    0.00796   -0.00092    0.02045
 49 Pd    0.00597   -0.00722    0.00667
 50 Pd    0.00868   -0.00146    0.02830
 51 Pd    0.00399    0.00776   -0.00534
 52 Au    0.01062    0.01136    0.01464
 53 Au   -0.00175   -0.00700    0.01589
 54 Pd    0.00146   -0.01117   -0.00720
 55 Pd   -0.00152    0.01272   -0.00895
 56 Au    0.00028    0.00881   -0.00990
 57 Pd   -0.00609    0.00224   -0.01588
 58 Pd   -0.00099    0.00606    0.01603
 59 Au   -0.00654    0.00224    0.01017
 60 Pd   -0.01886    0.00697    0.01696
 61 Pd   -0.00770    0.00815    0.01336
 62 Pd   -0.00089    0.01853   -0.00539
 63 Pd   -0.01625    0.01305   -0.02990

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    63.596    63.595   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    273.211   273.211   1.1% |
Hamiltonian:                                35.420     0.150   0.0% |
 Atomic:                                     9.622     7.756   0.0% |
  XC Correction:                             1.865     1.865   0.0% |
 Calculate atomic Hamiltonians:             19.318    19.318   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 6.240     6.240   0.0% |
LCAO initialization:                       264.963     0.401   0.0% |
 LCAO eigensolver:                           8.559     0.003   0.0% |
  Calculate projections:                     0.120     0.120   0.0% |
  DenseAtomicCorrection:                     0.108     0.108   0.0% |
  Distribute overlap matrix:                 0.221     0.221   0.0% |
  Orbital Layouts:                           1.156     1.156   0.0% |
  Potential matrix:                          6.879     6.879   0.0% |
  Sum over cells:                            0.072     0.072   0.0% |
 LCAO to grid:                             253.983   253.983   1.0% |
 Set positions (LCAO WFS):                   2.021     0.517   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.067     1.067   0.0% |
  ST tci:                                    0.352     0.352   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.546     0.546   0.0% |
Redistribute:                                0.072     0.072   0.0% |
SCF-cycle:                               24558.427  2185.529   8.6% |--|
 Davidson:                               19856.447  4128.040  16.3% |------|
  Apply H:                                1738.302  1710.900   6.8% |--|
   HMM T:                                   27.401    27.401   0.1% |
  Subspace diag:                          3112.123     0.047   0.0% |
   calc_h_matrix:                         2158.075   558.527   2.2% ||
    Apply H:                              1599.548  1570.467   6.2% |-|
     HMM T:                                 29.081    29.081   0.1% |
   diagonalize:                            123.467   123.467   0.5% |
   rotate_psi:                             830.535   830.535   3.3% ||
  calc. matrices:                         6852.957  3585.556  14.2% |-----|
   Apply H:                               3267.401  3210.401  12.7% |----|
    HMM T:                                  57.000    57.000   0.2% |
  diagonalize:                            2342.766  2342.766   9.3% |---|
  rotate_psi:                             1682.261  1682.261   6.7% |--|
 Density:                                 1590.331     0.010   0.0% |
  Atomic density matrices:                   3.894     3.894   0.0% |
  Mix:                                     590.833   590.833   2.3% ||
  Multipole moments:                         0.180     0.180   0.0% |
  Pseudo density:                          995.414   995.404   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              857.136     3.232   0.0% |
  Atomic:                                  219.129   173.790   0.7% |
   XC Correction:                           45.339    45.339   0.2% |
  Calculate atomic Hamiltonians:           479.253   479.253   1.9% ||
  Communicate:                               0.098     0.098   0.0% |
  Poisson:                                   1.705     1.705   0.0% |
  XC 3D grid:                              153.718   153.718   0.6% |
 Orthonormalize:                            68.983     0.003   0.0% |
  calc_s_matrix:                            11.171    11.171   0.0% |
  inverse-cholesky:                          2.445     2.445   0.0% |
  projections:                              38.598    38.598   0.2% |
  rotate_psi_s:                             16.765    16.765   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      86.175    86.175   0.3% |
-------------------------------------------------------------------
Total:                                             25282.411 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:42:55 2023
