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

User:   lacmarco@node025.cluster
Date:   Wed Mar 29 07:14:28 2023
Arch:   x86_64
Pid:    113342
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: 253.48 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    APd    PAu    Pd     Au            
       Pd     Au    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Au     Pd           
               Pd    PPd    PPd    PPd    Pd                
                                                            
                Pd    APd    AAu    PPd    Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 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 Au    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 Au     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 Au    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 Pd    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 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 Au     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 Pd     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 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    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 Pd     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 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 Au     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 Au     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 07:21:04  -241.170486
iter:   2 07:23:19  -224.322642  -1.30  -1.20
iter:   3 07:26:04  -226.567709  -1.35  -1.27
iter:   4 07:28:25  -225.223278  -0.96  -1.28
iter:   5 07:30:45  -204.677693  -0.80  -1.37
iter:   6 07:33:05  -193.580016  -1.84  -1.74
iter:   7 07:35:26  -189.028541  -1.91  -1.80
iter:   8 07:37:47  -188.078291  -2.47  -1.84
iter:   9 07:40:15  -188.645124  -2.17  -1.92
iter:  10 07:42:37  -186.386301  -2.47  -1.99
iter:  11 07:44:59  -186.176317  -2.94  -2.13
iter:  12 07:47:20  -186.072680c -3.22  -2.17
iter:  13 07:49:41  -185.851372c -2.89  -2.21
iter:  14 07:52:03  -185.802275c -3.15  -2.29
iter:  15 07:54:35  -185.764112c -3.60  -2.36
iter:  16 07:56:56  -185.751196c -3.50  -2.41
iter:  17 07:59:18  -185.840983c -3.63  -2.49
iter:  18 08:01:40  -185.725170c -3.97  -2.46
iter:  19 08:04:01  -185.711643c -4.11  -2.58
iter:  20 08:06:22  -185.713834c -4.02  -2.64
iter:  21 08:08:43  -185.698002c -4.18  -2.72
iter:  22 08:11:05  -185.695718c -4.49  -2.83
iter:  23 08:13:24  -185.713029c -4.62  -2.90
iter:  24 08:15:44  -185.694234c -4.59  -2.91
iter:  25 08:18:05  -185.685672c -4.76  -3.02
iter:  26 08:20:24  -185.683170c -4.79  -3.13
iter:  27 08:22:48  -185.678062c -5.04  -3.21
iter:  28 08:25:10  -185.675621c -5.22  -3.29
iter:  29 08:27:32  -185.678265c -5.30  -3.36
iter:  30 08:29:56  -185.672844c -5.27  -3.32
iter:  31 08:32:18  -185.671426c -5.46  -3.46
iter:  32 08:34:40  -185.671097c -5.95  -3.63
iter:  33 08:37:00  -185.670590c -6.15  -3.70
iter:  34 08:39:19  -185.670401c -6.29  -3.75
iter:  35 08:41:37  -185.670880c -6.39  -3.81
iter:  36 08:43:58  -185.670204c -6.56  -3.79
iter:  37 08:46:19  -185.670207c -6.89  -3.86
iter:  38 08:48:42  -185.670247c -7.05  -3.91
iter:  39 08:51:30  -185.670116c -6.75  -3.95
iter:  40 08:53:51  -185.670134c -6.90  -4.04c
iter:  41 08:56:14  -185.670417c -6.98  -4.13c
iter:  42 08:58:35  -185.670090c -7.25  -4.11c
iter:  43 09:00:56  -185.670175c -7.44c -4.22c

Converged after 43 iterations.

Dipole moment: (-32.671212, -1.057200, 0.007482) |e|*Ang

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

Kinetic:       -309.099066
Potential:      +35.531151
External:        +0.000000
XC:             +94.162047
Entropy (-ST):   -3.583774
Local:           -4.472420
--------------------------
Free energy:   -187.462062
Extrapolated:  -185.670175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46088    1.46730
  0   478     -0.44684    1.41065
  0   479     -0.43013    1.33890
  0   480     -0.42500    1.31603

  1   477     -0.38909    1.14662
  1   478     -0.38275    1.11543
  1   479     -0.37160    1.06014
  1   480     -0.35219    0.96316


Fermi level: -0.35956

No gap

Forces in eV/Ang:
  0 Pd    0.00340    0.01173    0.03744
  1 Pd    0.06284    0.14067    0.04684
  2 Au   -0.33286    0.08088   -0.83480
  3 Pd   -0.07861    0.27779   -0.21471
  4 Au    0.11412    0.24564    0.01166
  5 Au   -0.00168    0.20630    0.46175
  6 Pd   -0.27910    0.15737    0.08990
  7 Pd   -0.35441    0.21451    0.26254
  8 Pd   -0.08030    0.05211    0.09748
  9 Pd    0.07847   -0.14680   -0.06757
 10 Pd   -0.01784   -0.11272    0.10308
 11 Pd    0.09088    0.19260   -0.05662
 12 Pd    0.05924    0.10506   -0.05096
 13 Au    0.00626    0.01085    0.41923
 14 Pd    0.09315    0.12059   -0.05657
 15 Pd   -0.08440   -0.13187   -0.07207
 16 Pd   -0.01845   -0.25737    0.06897
 17 Au    0.22234   -0.00206   -0.42305
 18 Pd    0.10265   -0.05204   -0.03674
 19 Pd   -0.01873   -0.16550   -0.06667
 20 Au   -0.17030   -0.39568    0.22352
 21 Pd    0.01210   -0.01130    0.08909
 22 Pd   -0.07247    0.04150    0.24963
 23 Pd    0.03264   -0.03098    0.10333
 24 Pd    0.18429    0.00233   -0.07321
 25 Pd    0.00561   -0.03163   -0.04786
 26 Pd   -0.15999   -0.08684    0.09426
 27 Pd   -0.02138    0.09944    0.26301
 28 Pd   -0.06612   -0.11121   -0.06454
 29 Pd   -0.08548    0.02314    0.02979
 30 Pd    0.16307    0.00370   -0.11706
 31 Pd    0.08549   -0.15738   -0.09739
 32 Au    0.24392    0.11042   -0.69436
 33 Pd    0.02947    0.08613   -0.08281
 34 Pd    0.05775    0.14553    0.00775
 35 Au   -0.00420   -0.00452   -0.41653
 36 Pd    0.11032    0.03629    0.18651
 37 Pd   -0.00652   -0.09502    0.25192
 38 Pd    0.07678    0.06161    0.24712
 39 Pd    0.36865   -0.09155    0.28671
 40 Pd    0.11033   -0.06678   -0.22753
 41 Pd   -0.06375   -0.13713   -0.09450
 42 Pd    0.00962    0.13452   -0.21844
 43 Pd   -0.11695   -0.39876   -0.21098
 44 Au    0.01019   -0.15859    0.63106
 45 Pd   -0.01647    0.02135   -0.05541
 46 Pd   -0.18380   -0.11634    0.08115
 47 Pd    0.07234    0.14070   -0.06911
 48 Pd   -0.07151    0.13187    0.05057
 49 Pd   -0.04868   -0.32025   -0.10623
 50 Pd   -0.01578    0.00147    0.08531
 51 Au   -0.11633   -0.17419   -0.44788
 52 Pd    0.05247    0.22470    0.21425
 53 Pd   -0.04009   -0.25503   -0.07081
 54 Pd    0.16840   -0.13714    0.24044
 55 Pd   -0.00572   -0.19055   -0.04166
 56 Au   -0.25348    0.00660   -0.01067
 57 Pd    0.01738    0.28433   -0.05878
 58 Au    0.23829    0.17970   -0.23649
 59 Pd   -0.00886    0.10557   -0.20598
 60 Au   -0.02024   -0.00146    0.41316
 61 Pd    0.08312    0.05225    0.07012
 62 Pd   -0.08248   -0.11210   -0.03588
 63 Pd   -0.08046    0.24295    0.20234

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    APd    PAu    Pd     Au            
       Pd     Au     Pd     Pd                              
                    Pd    PPd    PPd    APd    Pd           
               Pd     Pd     Pd     Pd                      
                     Pd     Pd     Pd     Pd                
                Pd     Pd     Au     Pd                     
                      Au     Au     Pd     Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Pd     Pd     Au     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702612    0.001173   10.003744    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127320    2.471439   10.004684    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.506514    0.008088    9.916520    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950704    2.485151    9.978529    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.388742    3.301061   12.317999    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958397    0.839754   12.363008    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.511890    3.292233   12.325823    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.085595    0.840575   12.343087    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531770    1.643459   14.643413    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966412    4.080940   14.626908    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375545    1.626976   14.643973    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805182    4.114880   14.628003    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220782    4.925250   16.945401    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796720    2.458457   16.992421    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.386644    4.926803   16.944840    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950125    2.444185   16.943291    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537956    4.889008   10.006897    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.980799    7.371910    9.957695    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387595    4.909541    9.996326    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794220    7.355566    9.993333    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.197828    8.151673   12.339184    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797303    5.732738   12.325741    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370082    8.195390   12.341796    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961829    5.730770   12.327165    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395758    6.553225   14.626344    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796655    9.007201   14.628880    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198859    6.544309   14.643091    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631484    9.020309   14.659966    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370718   -0.011121   16.944044    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.625075    7.374430   16.953477    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556108    0.000370   16.938791    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804642    7.356378   16.940758    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.401721    0.011042    9.930564    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799040    2.465985    9.991719    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870517    0.014553   10.000775    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283088    2.456920    9.958347    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713304    3.280125   12.335483    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282855    0.809622   12.342025    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222536    3.282657   12.341545    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.832959    0.809969   12.345503    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225891    1.631570   14.610912    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627247    4.081907   14.624215    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703233    1.651700   14.611822    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109341    4.055744   14.612567    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.540819    4.898885   17.013604    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119390    2.459507   16.944957    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.683892    4.903110   16.958613    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290742    2.471442   16.943587    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207707    4.927931   10.005057    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628755    7.340091    9.989377    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700694    4.914891   10.008531    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109403    7.354697    9.955212    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545048    8.213710   12.338258    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117027    5.708365   12.309751    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.069227    8.177526   12.340876    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633051    5.714813   12.312667    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.027039    6.553652   14.632599    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472890    9.038797   14.627787    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.563630    6.570962   14.610016    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957679    9.020921   14.613067    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700247   -0.000146   16.991814    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966877    7.377342   16.957510    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856495   -0.011210   16.946909    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112991    7.396411   16.970732    ( 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 09:04:27  -193.652654  -1.52
iter:   2 09:06:47  -206.174885  -1.62  -1.90
iter:   3 09:09:06  -187.771754  -2.11  -1.71
iter:   4 09:11:28  -186.483758  -2.78  -2.21
iter:   5 09:13:40  -186.400119  -3.05  -2.43
iter:   6 09:15:49  -186.117861c -3.40  -2.44
iter:   7 09:18:14  -186.014790c -3.67  -2.62
iter:   8 09:20:40  -185.984528c -3.65  -2.78
iter:   9 09:23:04  -185.974895c -4.02  -2.92
iter:  10 09:25:30  -185.972301c -4.65  -3.03
iter:  11 09:27:57  -185.966624c -4.96  -3.07
iter:  12 09:30:20  -185.965669c -4.70  -3.15
iter:  13 09:32:43  -185.968216c -4.92  -3.19
iter:  14 09:35:06  -185.961849c -5.06  -3.22
iter:  15 09:37:29  -185.961781c -5.41  -3.39
iter:  16 09:39:51  -185.962231c -5.62  -3.41
iter:  17 09:42:14  -185.960675c -5.58  -3.47
iter:  18 09:44:37  -185.960479c -5.79  -3.57
iter:  19 09:47:00  -185.960528c -5.80  -3.59
iter:  20 09:49:23  -185.959908c -6.08  -3.67
iter:  21 09:51:47  -185.959680c -6.02  -3.75
iter:  22 09:54:09  -185.960526c -5.96  -3.81
iter:  23 09:56:32  -185.959718c -6.31  -3.82
iter:  24 09:58:55  -185.959710c -6.56  -3.99
iter:  25 10:01:19  -185.959894c -6.84  -4.05c
iter:  26 10:03:43  -185.959761c -6.91  -4.03c
iter:  27 10:06:06  -185.959754c -6.86  -4.13c
iter:  28 10:08:30  -185.960032c -7.06  -4.20c
iter:  29 10:10:53  -185.959820c -7.21  -4.18c
iter:  30 10:13:17  -185.959870c -7.50c -4.30c

Converged after 30 iterations.

Dipole moment: (-30.637193, -0.553759, 0.017617) |e|*Ang

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

Kinetic:       -331.950599
Potential:      +55.535756
External:        +0.000000
XC:             +96.662426
Entropy (-ST):   -3.583931
Local:           -4.415489
--------------------------
Free energy:   -187.751836
Extrapolated:  -185.959870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46961    1.47998
  0   478     -0.45375    1.41667
  0   479     -0.43072    1.31719
  0   480     -0.42518    1.29207

  1   477     -0.39313    1.13967
  1   478     -0.38633    1.10616
  1   479     -0.37598    1.05478
  1   480     -0.35988    0.97435


Fermi level: -0.36502

No gap

Forces in eV/Ang:
  0 Pd   -0.02095    0.01834    0.10079
  1 Pd   -0.02317    0.04720    0.06293
  2 Au    0.03921    0.00180   -0.16583
  3 Pd   -0.01092    0.00950    0.01239
  4 Au    0.02953   -0.05898   -0.05781
  5 Au   -0.06486   -0.08793   -0.24949
  6 Pd    0.01121   -0.00622    0.02164
  7 Pd    0.01491   -0.02594   -0.03457
  8 Pd   -0.07175    0.00143    0.08337
  9 Pd   -0.03801   -0.02005    0.10204
 10 Pd    0.11510    0.08698    0.15410
 11 Pd    0.03051   -0.04957    0.10977
 12 Pd    0.03399    0.00764   -0.02921
 13 Au    0.02839    0.00706    0.13991
 14 Pd    0.01639    0.02358   -0.08120
 15 Pd   -0.00263   -0.04369   -0.04041
 16 Pd    0.03734   -0.02862    0.04327
 17 Au   -0.01169   -0.02075   -0.13676
 18 Pd    0.03287   -0.00146   -0.01898
 19 Pd    0.00305   -0.03868    0.01634
 20 Au    0.07947    0.14275   -0.14424
 21 Pd   -0.02449   -0.01760   -0.01762
 22 Pd   -0.06574   -0.02039   -0.01533
 23 Pd    0.00373    0.07186   -0.09601
 24 Pd    0.03040    0.01280    0.00331
 25 Pd   -0.04476    0.07187    0.12054
 26 Pd   -0.00331   -0.05042    0.07549
 27 Pd   -0.05765   -0.01193    0.06780
 28 Pd    0.00575   -0.02913    0.01714
 29 Pd   -0.03639   -0.01285    0.04272
 30 Pd   -0.01090   -0.01289   -0.04308
 31 Pd    0.02654   -0.00723   -0.05015
 32 Au   -0.08810    0.06306   -0.14750
 33 Pd    0.03490    0.05076    0.05185
 34 Pd    0.05613    0.00112    0.05009
 35 Au    0.01742    0.03730   -0.10067
 36 Pd   -0.12998   -0.02625   -0.11251
 37 Pd    0.04193    0.08692   -0.08657
 38 Pd    0.09905   -0.02905   -0.04170
 39 Pd   -0.00690    0.03835   -0.05911
 40 Pd    0.00064    0.07123    0.12491
 41 Pd   -0.02857   -0.02988    0.00598
 42 Pd   -0.04143   -0.06605    0.11723
 43 Pd    0.02957    0.05967    0.12608
 44 Au   -0.05121    0.03846    0.15606
 45 Pd   -0.04300   -0.01965   -0.03604
 46 Pd   -0.02148   -0.01052   -0.04026
 47 Pd    0.00072    0.00208   -0.10932
 48 Pd   -0.03925   -0.01220    0.06794
 49 Pd   -0.03858    0.00372    0.03203
 50 Pd   -0.03441   -0.07939    0.04528
 51 Au    0.06344   -0.03507   -0.15186
 52 Pd    0.00403   -0.03159   -0.21344
 53 Pd    0.00103    0.02293   -0.02585
 54 Pd    0.02546    0.03625   -0.09424
 55 Pd    0.01127   -0.10946    0.00006
 56 Au    0.06112   -0.07018    0.10779
 57 Pd   -0.01714    0.02181    0.07705
 58 Au   -0.08036   -0.10445    0.17675
 59 Pd    0.11407    0.09924    0.13525
 60 Au    0.00918    0.01815    0.12564
 61 Pd    0.01375    0.00055   -0.03779
 62 Pd   -0.00791   -0.00530   -0.07346
 63 Pd   -0.01261    0.01662   -0.02589

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    APd    PAu    Pd     Au            
       Pd     Au     Pd     Pd                              
                    Pd    PPd    PPd    APd    Pd           
               Pd     Pd     Pd     Pd                      
                     Pd     Pd     Pd     Pd                
                Pd     Pd     Au     Pd                     
                      Au     Au     Pd     Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Pd     Pd     Au     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.700553    0.003180   10.014399    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125864    2.478139   10.011663    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.505832    0.009393    9.888248    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948514    2.489965    9.976792    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.393296    3.298543   12.312348    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.951852    0.833780   12.344337    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.509139    3.293794   12.329248    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.082170    0.840946   12.343259    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523441    1.644327   14.653151    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963680    4.076884   14.636228    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386871    1.634155   14.660900    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.809511    4.112571   14.638253    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225022    4.927478   16.941756    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.799661    2.459318   17.012313    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.389587    4.930849   16.935890    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948688    2.437959   16.938226    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541454    4.882555   10.012206    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.982713    7.369795    9.938066    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392326    4.908671    9.993908    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794267    7.349378    9.994049    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.203453    8.160528   12.327787    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795009    5.730811   12.325208    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362465    8.193916   12.343723    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962657    5.737565   12.318947    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.401375    6.554545   14.625660    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792232    9.013988   14.640335    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196304    6.538032   14.651991    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625391    9.020490   14.670438    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370377   -0.015594   16.944871    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620229    7.373460   16.958186    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.557278   -0.000875   16.932833    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808499    7.353465   16.934363    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.396252    0.018917    9.906086    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802959    2.472285    9.995781    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876964    0.016688   10.005919    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.284780    2.460608    9.942437    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701768    3.277990   12.326762    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286980    0.817041   12.336820    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233562    3.280593   12.340785    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.837387    0.812553   12.343544    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227489    1.637804   14.620310    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623489    4.076997   14.623503    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699202    1.646928   14.620574    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110690    4.056203   14.622313    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.535811    4.900549   17.038062    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114837    2.457828   16.940563    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.679179    4.900436   16.955693    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291819    2.473605   16.931635    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202767    4.928536   10.012591    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624200    7.336016    9.991122    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697014    4.906930   10.014268    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.114165    7.348751    9.933720    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546182    8.213656   12.319774    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116574    5.707127   12.306168    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.074127    8.179265   12.334741    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634104    5.701159   12.312094    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.029662    6.546688   14.643288    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471408    9.044940   14.634717    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.558860    6.562957   14.624502    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.969026    9.032366   14.623804    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700889    0.001659   17.010186    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969413    7.378123   16.954685    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.854553   -0.013300   16.939024    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110605    7.401458   16.970941    ( 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 10:16:44  -187.958083  -2.35
iter:   2 10:19:07  -196.006652  -2.05  -2.19
iter:   3 10:21:29  -186.636439  -2.49  -1.87
iter:   4 10:23:36  -186.080677  -3.30  -2.51
iter:   5 10:25:53  -186.040366  -3.87  -2.91
iter:   6 10:28:18  -186.028102c -4.44  -3.02
iter:   7 10:30:41  -186.021623c -4.84  -3.15
iter:   8 10:33:05  -186.017998c -4.61  -3.25
iter:   9 10:35:27  -186.016524c -5.01  -3.40
iter:  10 10:37:49  -186.016484c -5.53  -3.51
iter:  11 10:40:09  -186.017976c -5.70  -3.54
iter:  12 10:42:31  -186.015990c -5.74  -3.51
iter:  13 10:44:55  -186.015604c -5.55  -3.70
iter:  14 10:47:18  -186.015909c -6.29  -3.81
iter:  15 10:49:41  -186.015660c -6.47  -3.91
iter:  16 10:52:06  -186.015598c -6.44  -3.93
iter:  17 10:54:28  -186.016135c -6.29  -3.95
iter:  18 10:56:50  -186.015531c -6.51  -3.94
iter:  19 10:59:12  -186.015425c -6.89  -4.15c
iter:  20 11:01:34  -186.015582c -6.70  -4.31c
iter:  21 11:03:55  -186.015426c -7.32  -4.49c
iter:  22 11:06:16  -186.015433c -7.53c -4.54c

Converged after 22 iterations.

Dipole moment: (-29.964834, -0.408651, 0.021735) |e|*Ang

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

Kinetic:       -333.328148
Potential:      +56.490917
External:        +0.000000
XC:             +97.106498
Entropy (-ST):   -3.583825
Local:           -4.492787
--------------------------
Free energy:   -187.807346
Extrapolated:  -186.015433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47337    1.47781
  0   478     -0.45756    1.41456
  0   479     -0.43468    1.31556
  0   480     -0.42548    1.27354

  1   477     -0.39662    1.13555
  1   478     -0.39000    1.10295
  1   479     -0.38001    1.05329
  1   480     -0.36450    0.97580


Fermi level: -0.36934

No gap

Forces in eV/Ang:
  0 Pd    0.01647   -0.00098    0.05568
  1 Pd   -0.00449   -0.01229    0.02471
  2 Au    0.01733   -0.00237   -0.10165
  3 Pd    0.00491   -0.02768    0.00645
  4 Au   -0.02224   -0.06935    0.05216
  5 Au    0.00529   -0.03311   -0.10051
  6 Pd    0.04953   -0.03253    0.06022
  7 Pd    0.07377   -0.05171   -0.04059
  8 Pd    0.01698   -0.02203   -0.05227
  9 Pd   -0.02604    0.02485    0.03870
 10 Pd    0.02652    0.04974   -0.01743
 11 Pd   -0.01272   -0.07673    0.03138
 12 Pd    0.01791   -0.02549    0.03782
 13 Au    0.01754    0.01141    0.13149
 14 Pd   -0.02195   -0.00553   -0.03388
 15 Pd    0.00500    0.00396    0.01969
 16 Pd    0.03230    0.02108    0.00361
 17 Au   -0.00955   -0.01659   -0.10863
 18 Pd    0.00048    0.00082   -0.03795
 19 Pd   -0.00071    0.02136    0.00913
 20 Au    0.02444    0.07638   -0.03546
 21 Pd    0.01089    0.01146    0.02619
 22 Pd   -0.00828   -0.00946   -0.02913
 23 Pd   -0.01718    0.03714   -0.02404
 24 Pd   -0.04888    0.00290   -0.02856
 25 Pd   -0.00967    0.02026    0.02258
 26 Pd    0.04711    0.02827   -0.06991
 27 Pd   -0.01361   -0.01700   -0.08694
 28 Pd    0.00744   -0.00497    0.06511
 29 Pd   -0.00077   -0.01424    0.06365
 30 Pd   -0.03687   -0.01113    0.04009
 31 Pd   -0.00560    0.02748    0.01218
 32 Au   -0.03225    0.00560   -0.07072
 33 Pd    0.02932    0.00403    0.02176
 34 Pd   -0.00436   -0.00668    0.00201
 35 Au   -0.01094    0.00906   -0.10278
 36 Pd   -0.03673   -0.04030   -0.01886
 37 Pd    0.00019    0.05451   -0.03851
 38 Pd    0.00381   -0.04580   -0.04135
 39 Pd   -0.07820    0.02586   -0.05185
 40 Pd   -0.03515    0.03699    0.07140
 41 Pd    0.02276    0.00570   -0.00669
 42 Pd   -0.01381   -0.02827    0.05831
 43 Pd    0.01007    0.06916    0.07359
 44 Au   -0.02337    0.02834    0.10623
 45 Pd   -0.02535   -0.00185    0.03029
 46 Pd    0.01255    0.00449    0.00415
 47 Pd   -0.01607   -0.01798   -0.02416
 48 Pd   -0.01484   -0.02438    0.01899
 49 Pd    0.01700    0.03962    0.02501
 50 Pd   -0.01587   -0.01082   -0.01267
 51 Au    0.00512    0.00704   -0.09342
 52 Pd   -0.00285   -0.06438   -0.06878
 53 Pd    0.00315    0.07007    0.02204
 54 Pd    0.01082    0.02502   -0.08532
 55 Pd    0.00190    0.03973    0.05995
 56 Au    0.02659    0.00525   -0.00725
 57 Pd    0.01477   -0.05482   -0.02989
 58 Au   -0.01759   -0.01664    0.04721
 59 Pd    0.00687   -0.00002    0.05278
 60 Au    0.00521   -0.00036    0.12843
 61 Pd    0.00346   -0.00793   -0.01684
 62 Pd    0.01419    0.01100   -0.01321
 63 Pd   -0.00253   -0.02580    0.00165

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    APd    PAu    Pd     Au            
       Pd     Au     Pd     Pd                              
                    Pd    PPd    PPd    APd    Pd           
               Pd     Pd     Pd     Pd                      
                     Pd     Pd     Pd     Pd                
                Pd     Pd     Au     Pd                     
                      Au     Au     Pd     Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Pd     Pd     Au     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702109    0.003919   10.026858    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125063    2.480000   10.018292    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.505802    0.010118    9.856837    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947814    2.489794    9.975579    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.392700    3.289277   12.317629    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.949986    0.828051   12.325628    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.513248    3.290823   12.339825    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.088967    0.835145   12.339289    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522007    1.641874   14.650217    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959396    4.077833   14.645023    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395058    1.643370   14.665850    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810030    4.101977   14.646446    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229671    4.925430   16.945365    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.803384    2.461365   17.041856    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.388249    4.932483   16.927097    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948262    2.435157   16.938537    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547341    4.881265   10.015303    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.983605    7.366567    9.911870    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.394972    4.908091    9.987272    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794058    7.348851    9.995192    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.208044    8.172319   12.319674    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795732    5.731606   12.329337    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.357757    8.192255   12.342004    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960752    5.745375   12.312928    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.397867    6.555501   14.620814    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789124    9.019378   14.647808    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200944    6.538987   14.646180    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.620872    9.018801   14.663954    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370861   -0.018836   16.954073    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.617611    7.371194   16.969363    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553570   -0.002937   16.935401    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809811    7.355173   16.932899    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391100    0.023599    9.881553    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808911    2.475951    9.999956    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879300    0.017562   10.008311    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283864    2.463344    9.918603    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.692658    3.271622   12.321841    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288609    0.827154   12.330933    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.239019    3.273637   12.336232    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.830451    0.816665   12.337277    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223842    1.645129   14.632735    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624816    4.074933   14.621629    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695684    1.641888   14.630931    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111881    4.063593   14.635300    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.530542    4.904198   17.067240    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.109287    2.457037   16.942768    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.677858    4.899230   16.955667    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290438    2.472844   16.922951    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.198195    4.926179   10.018649    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624486    7.337902    9.994678    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693173    4.902218   10.015318    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.116015    7.346216    9.908788    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546580    8.205941   12.304011    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116574    5.714935   12.307414    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.078759    8.182614   12.321715    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634758    5.700113   12.320155    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.032806    6.544706   14.646442    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473044    9.041464   14.632814    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.556044    6.558593   14.635437    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974474    9.037636   14.634246    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.701753    0.002318   17.038646    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971478    7.377653   16.951622    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855253   -0.013314   16.933750    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108751    7.401416   16.972619    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:09:42  -186.697593  -2.54
iter:   2 11:12:04  -188.128522  -2.62  -2.40
iter:   3 11:14:25  -186.681886  -2.89  -2.18
iter:   4 11:16:44  -186.068346  -3.82  -2.44
iter:   5 11:19:05  -186.057012  -4.50  -3.09
iter:   6 11:21:25  -186.053853c -4.57  -3.17
iter:   7 11:23:44  -186.049457c -4.92  -3.23
iter:   8 11:26:05  -186.047446c -4.94  -3.39
iter:   9 11:28:30  -186.047240c -5.47  -3.53
iter:  10 11:31:19  -186.048327c -5.72  -3.56
iter:  11 11:33:40  -186.046773c -5.67  -3.57
iter:  12 11:36:04  -186.046689c -5.96  -3.72
iter:  13 11:38:28  -186.046482c -6.10  -3.88
iter:  14 11:40:53  -186.046475c -6.56  -3.94
iter:  15 11:43:17  -186.046375c -6.69  -4.03c
iter:  16 11:45:42  -186.046544c -6.78  -3.99
iter:  17 11:48:05  -186.046173c -6.71  -4.07c
iter:  18 11:50:30  -186.046241c -6.89  -4.17c
iter:  19 11:52:56  -186.046167c -7.15  -4.29c
iter:  20 11:55:19  -186.046130c -7.14  -4.36c
iter:  21 11:57:43  -186.046092c -7.32  -4.44c
iter:  22 12:00:08  -186.046199c -7.52c -4.42c

Converged after 22 iterations.

Dipole moment: (-30.029666, -0.366882, 0.021292) |e|*Ang

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

Kinetic:       -338.266815
Potential:      +60.569603
External:        +0.000000
XC:             +97.951560
Entropy (-ST):   -3.576860
Local:           -4.512118
--------------------------
Free energy:   -187.834629
Extrapolated:  -186.046199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47552    1.47097
  0   478     -0.46090    1.41215
  0   479     -0.43841    1.31471
  0   480     -0.42695    1.26217

  1   477     -0.39940    1.12995
  1   478     -0.39320    1.09935
  1   479     -0.38243    1.04581
  1   480     -0.36791    0.97326


Fermi level: -0.37326

No gap

Forces in eV/Ang:
  0 Pd    0.01234   -0.01078    0.00617
  1 Pd    0.01099   -0.01769    0.01805
  2 Au   -0.00190   -0.00748   -0.06093
  3 Pd    0.01300   -0.01226    0.00049
  4 Au   -0.03128    0.05192    0.02984
  5 Au    0.03758   -0.00174   -0.01153
  6 Pd    0.00124    0.01174    0.04693
  7 Pd    0.03909   -0.02100   -0.00049
  8 Pd    0.04623   -0.01419   -0.04273
  9 Pd   -0.03042    0.03854    0.01715
 10 Pd   -0.03088   -0.04988   -0.00437
 11 Pd   -0.00015   -0.00747    0.00751
 12 Pd   -0.01022   -0.00464    0.02254
 13 Au   -0.02340   -0.00179    0.07978
 14 Pd   -0.02012   -0.01140    0.00349
 15 Pd   -0.00279    0.01162    0.02523
 16 Pd   -0.00090    0.01844    0.01546
 17 Au   -0.00106    0.00599   -0.05466
 18 Pd   -0.00738   -0.01342    0.01608
 19 Pd    0.00154    0.02867    0.00935
 20 Au   -0.03781   -0.00620   -0.00415
 21 Pd    0.00340   -0.01185    0.02959
 22 Pd    0.00056    0.00948   -0.01462
 23 Pd    0.00278   -0.02368    0.00072
 24 Pd   -0.01465   -0.00741   -0.02606
 25 Pd   -0.01375   -0.01657   -0.00897
 26 Pd    0.00629    0.02668   -0.03290
 27 Pd    0.04893    0.01482   -0.04821
 28 Pd   -0.00668    0.01170    0.00470
 29 Pd    0.00866   -0.00250    0.01033
 30 Pd   -0.00806    0.00102    0.03147
 31 Pd   -0.00813    0.00315    0.00238
 32 Au    0.02327   -0.01914   -0.03721
 33 Pd   -0.00837   -0.02085   -0.00381
 34 Pd   -0.02561   -0.01510   -0.02155
 35 Au    0.00140   -0.01523   -0.06904
 36 Pd    0.06216   -0.00938    0.03447
 37 Pd   -0.03921   -0.01730    0.03471
 38 Pd   -0.04055   -0.01285   -0.00987
 39 Pd   -0.02874   -0.04072   -0.00736
 40 Pd   -0.04702   -0.02854   -0.01073
 41 Pd    0.02536    0.02282   -0.00860
 42 Pd    0.02917   -0.00730   -0.00911
 43 Pd    0.00383    0.00328    0.01258
 44 Au    0.00696   -0.00175    0.05335
 45 Pd    0.01269    0.00374    0.04226
 46 Pd    0.01088    0.00719    0.03649
 47 Pd   -0.00822   -0.01553    0.04899
 48 Pd    0.01108    0.00780    0.01350
 49 Pd    0.02777    0.01827    0.00573
 50 Pd    0.00603    0.03401    0.00213
 51 Au   -0.01787    0.01217   -0.03800
 52 Pd    0.00869   -0.00564    0.00945
 53 Pd   -0.00327    0.01077   -0.00353
 54 Pd    0.02313    0.01030   -0.05919
 55 Pd    0.00132    0.06852    0.02239
 56 Au   -0.01400    0.06631   -0.02033
 57 Pd    0.00387   -0.02397   -0.06672
 58 Au    0.02287    0.02375   -0.02247
 59 Pd   -0.04013   -0.01927   -0.03000
 60 Au   -0.00487   -0.01215    0.07626
 61 Pd    0.00424   -0.00418    0.01692
 62 Pd    0.00494    0.00324    0.02581
 63 Pd   -0.00241   -0.01712    0.02342

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    APd    PAu    Pd     Au            
       Pd     Au     Pd     Pd                              
                    Pd    PPd    PPd    APd    Pd           
               Pd     Pd     Pd     Pd                      
                     Pd     Pd     Pd     Pd                
                Pd     Pd     Au     Pd                     
                      Au     Au     Pd     Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Pd     Pd     Au     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.703513    0.003176   10.032847    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125857    2.479587   10.023640    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.505814    0.009535    9.836570    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948889    2.489006    9.975234    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.389546    3.292967   12.321182    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.952789    0.824891   12.315041    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.513982    3.291854   12.348782    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.095028    0.831041   12.338078    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525672    1.639684   14.646376    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953845    4.082149   14.651433    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395647    1.640883   14.670312    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811052    4.097944   14.651710    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230318    4.924802   16.948194    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.801909    2.461772   17.062627    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385993    4.932207   16.923561    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947576    2.434698   16.940683    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549361    4.882106   10.019129    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.983840    7.366126    9.895083    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.395613    4.906116    9.987353    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794244    7.351104    9.996885    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.205797    8.176709   12.314365    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795751    5.729818   12.333747    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.355069    8.192695   12.339921    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960853    5.745722   12.309609    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396368    6.555080   14.616384    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785631    9.020108   14.651101    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202330    6.541184   14.642772    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624681    9.020239   14.658617    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370118   -0.018983   16.956933    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.617089    7.370124   16.974180    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551821   -0.003555   16.938669    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809880    7.355439   16.931468    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391320    0.023931    9.866520    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810035    2.475497   10.001455    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878027    0.016159   10.007316    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.284259    2.462891    9.901384    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695681    3.268498   12.322824    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284976    0.829040   12.332504    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237597    3.269929   12.333498    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.825900    0.813109   12.334154    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217321    1.644664   14.636602    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627502    4.076383   14.620080    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697653    1.638551   14.634391    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113100    4.066220   14.642317    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.529073    4.905364   17.085402    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.108629    2.456910   16.947629    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678055    4.899388   16.959495    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.289263    2.471047   16.924518    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.197521    4.926642   10.023424    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627043    7.340058    9.996729    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692246    4.903608   10.017090    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.115437    7.346006    9.893974    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547977    8.203263   12.297087    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116099    5.718011   12.306459    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.083666    8.185240   12.309595    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635328    5.705554   12.324654    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.032658    6.551026   14.647128    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473509    9.038786   14.625664    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.556893    6.558514   14.638728    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.973290    9.038946   14.635530    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.701500    0.001351   17.058377    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972969    7.377142   16.952344    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855668   -0.013267   16.934043    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107573    7.400136   16.975751    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:03:38  -186.368085  -2.99
iter:   2 12:06:00  -188.294865  -2.81  -2.57
iter:   3 12:08:23  -186.158164  -3.17  -2.17
iter:   4 12:10:46  -186.067382  -4.07  -2.88
iter:   5 12:13:10  -186.062439c -4.71  -3.27
iter:   6 12:15:35  -186.059381c -5.06  -3.37
iter:   7 12:18:00  -186.058563c -5.20  -3.49
iter:   8 12:20:23  -186.057816c -5.53  -3.64
iter:   9 12:22:47  -186.057557c -6.13  -3.74
iter:  10 12:25:11  -186.057819c -6.12  -3.80
iter:  11 12:27:35  -186.057736c -5.89  -3.86
iter:  12 12:29:59  -186.057563c -6.33  -3.86
iter:  13 12:32:23  -186.057421c -6.74  -4.05c
iter:  14 12:34:39  -186.057295c -6.96  -4.15c
iter:  15 12:36:48  -186.057260c -7.01  -4.20c
iter:  16 12:38:55  -186.057228c -7.18  -4.30c
iter:  17 12:41:02  -186.057092c -7.15  -4.39c
iter:  18 12:43:05  -186.057238c -7.23  -4.47c
iter:  19 12:45:05  -186.057143c -7.51c -4.39c

Converged after 19 iterations.

Dipole moment: (-29.699340, -0.287855, 0.021638) |e|*Ang

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

Kinetic:       -342.036982
Potential:      +63.697877
External:        +0.000000
XC:             +98.578027
Entropy (-ST):   -3.572069
Local:           -4.510031
--------------------------
Free energy:   -187.843177
Extrapolated:  -186.057143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47736    1.46653
  0   478     -0.46389    1.41219
  0   479     -0.44156    1.31549
  0   480     -0.42872    1.25656

  1   477     -0.40155    1.12591
  1   478     -0.39583    1.09765
  1   479     -0.38450    1.04129
  1   480     -0.37101    0.97385


Fermi level: -0.37624

No gap

Forces in eV/Ang:
  0 Pd   -0.00070    0.00113   -0.01390
  1 Pd    0.01227   -0.01340    0.01193
  2 Au    0.00157   -0.00001   -0.02206
  3 Pd    0.00617   -0.00542    0.00485
  4 Au   -0.01911    0.01327    0.04029
  5 Au    0.03218    0.02584    0.01251
  6 Pd   -0.00589    0.00842    0.00688
  7 Pd    0.00675    0.00296    0.01145
  8 Pd    0.03880   -0.00908   -0.01121
  9 Pd   -0.00587    0.01460    0.00658
 10 Pd   -0.04150   -0.02978   -0.01751
 11 Pd    0.00046    0.00025    0.00201
 12 Pd   -0.01770   -0.00314    0.00008
 13 Au   -0.02302   -0.00543    0.01559
 14 Pd   -0.01016   -0.01268    0.02277
 15 Pd   -0.00967    0.01430    0.01879
 16 Pd   -0.01898    0.00969    0.00979
 17 Au    0.00170    0.00314   -0.00453
 18 Pd   -0.00485    0.00209    0.01951
 19 Pd   -0.00526    0.00801    0.00113
 20 Au   -0.02913   -0.02390    0.02479
 21 Pd    0.01386    0.00147    0.00693
 22 Pd   -0.00166    0.00329   -0.01136
 23 Pd   -0.00603   -0.00481    0.00696
 24 Pd    0.00071   -0.00463   -0.00650
 25 Pd   -0.00005   -0.02179   -0.01259
 26 Pd   -0.00859    0.02555   -0.00087
 27 Pd    0.02190    0.01563   -0.02485
 28 Pd   -0.00302    0.00493   -0.02083
 29 Pd    0.00587    0.01089   -0.01973
 30 Pd    0.00489    0.00153    0.00203
 31 Pd   -0.00740   -0.00485   -0.00318
 32 Au    0.02407   -0.01512   -0.02008
 33 Pd   -0.01768   -0.02150   -0.00290
 34 Pd   -0.01230   -0.00787   -0.02238
 35 Au    0.01038   -0.01151    0.00217
 36 Pd    0.03688    0.00419    0.02866
 37 Pd   -0.02177   -0.01268    0.02624
 38 Pd   -0.01645    0.00264    0.00541
 39 Pd   -0.00975   -0.01286   -0.00088
 40 Pd   -0.02137   -0.01785   -0.02100
 41 Pd    0.01808    0.00667   -0.00070
 42 Pd    0.02217    0.00646   -0.01164
 43 Pd   -0.01224   -0.00469    0.00104
 44 Au    0.01070   -0.00549    0.00778
 45 Pd    0.02283   -0.00452    0.01691
 46 Pd    0.00519    0.00784    0.01850
 47 Pd   -0.00633   -0.00843    0.03533
 48 Pd    0.02648    0.01078    0.00954
 49 Pd    0.01171    0.00547   -0.01518
 50 Pd    0.00857    0.02179    0.01057
 51 Au   -0.00103    0.00202   -0.00542
 52 Pd    0.01466   -0.00777    0.01730
 53 Pd   -0.00261   -0.00242    0.00267
 54 Pd    0.00193   -0.01315   -0.02864
 55 Pd    0.00229    0.03689   -0.00115
 56 Au   -0.00426    0.03584   -0.01910
 57 Pd    0.00945   -0.01331   -0.02847
 58 Au    0.01009    0.02500   -0.03543
 59 Pd   -0.03322   -0.01914   -0.02484
 60 Au   -0.00671   -0.00848    0.00665
 61 Pd   -0.00232   -0.00002    0.01511
 62 Pd   -0.00858   -0.00153    0.01782
 63 Pd    0.00472   -0.00505    0.01118

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    APd    PAu    Pd     Au            
       Pd     Au     Pd     Pd                              
                    Pd    PPd    PPd    APd    Pd           
               Pd     Pd     Pd     Pd                      
                     Pd     Pd     Pd     Pd                
                Pd     Pd     Au     Pd                     
                      Au     Au     Pd     Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Pd     Pd     Au     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.703450    0.003352   10.032709    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127247    2.478064   10.026330    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.506710    0.009377    9.830606    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949812    2.487969    9.976142    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.386816    3.294343   12.326275    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.956694    0.826756   12.312602    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.513770    3.292808   12.350961    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.097250    0.830384   12.338760    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530564    1.638188   14.644985    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951950    4.084582   14.654044    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391472    1.637660   14.669831    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811385    4.096775   14.653639    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228398    4.924253   16.948427    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.799048    2.461195   17.068118    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.384428    4.930628   16.925336    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946343    2.436231   16.943099    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547586    4.883506   10.021149    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.983737    7.366286    9.891561    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.395240    4.906160    9.989684    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793652    7.352298    9.997467    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.202677    8.175932   12.315332    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797291    5.729638   12.334985    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.354044    8.192952   12.337793    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960093    5.745800   12.309133    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396267    6.554544   14.615064    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784782    9.018093   14.651001    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201614    6.544397   14.642669    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627498    9.022181   14.654979    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.369763   -0.018496   16.954946    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.617558    7.371212   16.972695    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551910   -0.003561   16.939170    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809075    7.354997   16.930586    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.393375    0.022463    9.861517    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808229    2.473048   10.001816    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876696    0.014823   10.004765    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.285756    2.461694    9.898934    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699532    3.268329   12.325433    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282095    0.828539   12.335013    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.236054    3.269433   12.333174    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.823550    0.811440   12.332796    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213619    1.643027   14.635784    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629990    4.077332   14.619934    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700352    1.638214   14.634617    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112101    4.066950   14.644687    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.529782    4.905334   17.089440    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111069    2.456141   16.950198    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678773    4.900442   16.961924    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288225    2.469595   16.928353    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200515    4.927801   10.025768    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628613    7.341446    9.995488    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692929    4.905886   10.018921    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.115875    7.346147    9.890521    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549980    8.201384   12.296330    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115762    5.718630   12.306548    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.084592    8.184399   12.303286    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635791    5.710276   12.325195    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.032894    6.555813   14.645696    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474610    9.036580   14.621792    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.557351    6.560593   14.636434    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.969889    9.037399   14.633931    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700722    0.000302   17.062494    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972897    7.377012   16.953948    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.854682   -0.013364   16.935762    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107994    7.399177   16.977144    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:48:18  -186.178212  -3.46
iter:   2 12:50:29  -186.789859  -3.26  -2.79
iter:   3 12:52:38  -186.128106  -3.58  -2.40
iter:   4 12:54:47  -186.063766  -4.60  -2.91
iter:   5 12:57:04  -186.062243c -5.38  -3.51
iter:   6 12:59:18  -186.061535c -5.64  -3.63
iter:   7 13:01:31  -186.061145c -5.73  -3.75
iter:   8 13:03:41  -186.061162c -5.93  -3.89
iter:   9 13:05:46  -186.060937c -6.52  -4.01c
iter:  10 13:07:51  -186.061143c -6.72  -3.99
iter:  11 13:10:00  -186.060934c -6.69  -4.07c
iter:  12 13:11:57  -186.060925c -6.87  -4.21c
iter:  13 13:14:04  -186.060866c -7.03  -4.30c
iter:  14 13:16:17  -186.060892c -7.43c -4.37c

Converged after 14 iterations.

Dipole moment: (-29.617062, -0.196438, 0.022035) |e|*Ang

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

Kinetic:       -343.022119
Potential:      +64.499729
External:        +0.000000
XC:             +98.745087
Entropy (-ST):   -3.571073
Local:           -4.498053
--------------------------
Free energy:   -187.846428
Extrapolated:  -186.060892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47803    1.46525
  0   478     -0.46530    1.41396
  0   479     -0.44292    1.31713
  0   480     -0.43009    1.25833

  1   477     -0.40232    1.12482
  1   478     -0.39672    1.09715
  1   479     -0.38547    1.04120
  1   480     -0.37206    0.97416


Fermi level: -0.37723

No gap

Forces in eV/Ang:
  0 Pd    0.00288    0.00544   -0.00902
  1 Pd    0.00297   -0.00852   -0.00025
  2 Au    0.00359   -0.00176    0.00781
  3 Pd    0.00534    0.00536    0.00240
  4 Au    0.01767    0.01801    0.00304
  5 Au   -0.00911   -0.01413   -0.01130
  6 Pd   -0.00767    0.00116   -0.00937
  7 Pd   -0.00829   -0.00016    0.00575
  8 Pd   -0.01544    0.00197    0.00821
  9 Pd    0.00576    0.00858    0.00744
 10 Pd    0.00507    0.00477    0.00348
 11 Pd    0.01253    0.00419    0.00233
 12 Pd    0.00325   -0.00814   -0.01915
 13 Au    0.00018   -0.00767   -0.01866
 14 Pd    0.00304    0.00011    0.00993
 15 Pd   -0.00373    0.00258    0.00788
 16 Pd   -0.00238   -0.00229   -0.00578
 17 Au    0.00444   -0.00415    0.00095
 18 Pd    0.00659   -0.00346    0.01913
 19 Pd   -0.00370   -0.00126   -0.00374
 20 Au    0.00311    0.01297   -0.00355
 21 Pd    0.00304   -0.01619   -0.00947
 22 Pd    0.00397    0.01022   -0.00317
 23 Pd    0.00803   -0.00562    0.00224
 24 Pd   -0.00102   -0.00711    0.01582
 25 Pd   -0.00566    0.00672   -0.00242
 26 Pd    0.00147   -0.01735    0.02151
 27 Pd   -0.00927   -0.00038   -0.00872
 28 Pd    0.00518   -0.00533   -0.01816
 29 Pd    0.00131    0.00082   -0.02029
 30 Pd   -0.00261   -0.00552   -0.01142
 31 Pd   -0.00400    0.00034   -0.00052
 32 Au    0.00212   -0.00516   -0.01459
 33 Pd   -0.00282    0.01142    0.00990
 34 Pd    0.00698    0.00637   -0.00527
 35 Au   -0.00093    0.00330    0.02880
 36 Pd   -0.01422    0.00288    0.00987
 37 Pd    0.00586    0.00204    0.00429
 38 Pd    0.00220    0.01164    0.00957
 39 Pd    0.01849    0.00696   -0.00396
 40 Pd    0.01636    0.01078    0.00343
 41 Pd   -0.00831   -0.00770    0.01360
 42 Pd   -0.00923    0.00429    0.00779
 43 Pd   -0.01056   -0.00378    0.00920
 44 Au   -0.00480    0.00870   -0.01744
 45 Pd   -0.00369   -0.00879   -0.01009
 46 Pd   -0.00575    0.00477   -0.01154
 47 Pd   -0.00665   -0.00004   -0.01012
 48 Pd    0.00523   -0.01541    0.00269
 49 Pd   -0.00921    0.00810   -0.01436
 50 Pd   -0.00162   -0.00840    0.00224
 51 Au    0.01101   -0.00219   -0.00621
 52 Pd    0.00095    0.01418   -0.00698
 53 Pd   -0.00264   -0.01067    0.00682
 54 Pd   -0.01780   -0.00017   -0.00483
 55 Pd   -0.00481   -0.01488   -0.00073
 56 Au   -0.00535   -0.00996    0.00468
 57 Pd    0.00551    0.01382    0.00882
 58 Au    0.00542   -0.00362    0.00314
 59 Pd    0.00668    0.00893    0.00734
 60 Au   -0.00455    0.00166   -0.02750
 61 Pd   -0.00551   -0.00001   -0.00780
 62 Pd   -0.00476    0.00737   -0.00350
 63 Pd    0.00299   -0.00518   -0.00429

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.744    55.744   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    232.416   232.416   1.1% |
Hamiltonian:                                34.280     0.160   0.0% |
 Atomic:                                     5.456     3.760   0.0% |
  XC Correction:                             1.696     1.696   0.0% |
 Calculate atomic Hamiltonians:             21.380    21.380   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.084     0.084   0.0% |
 XC 3D grid:                                 7.184     7.184   0.0% |
LCAO initialization:                       234.355     0.339   0.0% |
 LCAO eigensolver:                           9.580     0.005   0.0% |
  Calculate projections:                     0.104     0.104   0.0% |
  DenseAtomicCorrection:                     0.093     0.093   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           1.440     1.440   0.0% |
  Potential matrix:                          7.811     7.811   0.0% |
  Sum over cells:                            0.101     0.101   0.0% |
 LCAO to grid:                             222.352   222.352   1.0% |
 Set positions (LCAO WFS):                   2.083     0.462   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.199     1.199   0.0% |
  ST tci:                                    0.345     0.345   0.0% |
  mktci:                                     0.074     0.074   0.0% |
PWDescriptor:                                0.976     0.976   0.0% |
Redistribute:                                0.064     0.064   0.0% |
SCF-cycle:                               21091.338   815.720   3.8% |-|
 Davidson:                               18003.776  3364.411  15.5% |-----|
  Apply H:                                1588.847  1558.028   7.2% |--|
   HMM T:                                   30.819    30.819   0.1% |
  Subspace diag:                          2888.244     0.041   0.0% |
   calc_h_matrix:                         2085.069   534.699   2.5% ||
    Apply H:                              1550.371  1519.485   7.0% |--|
     HMM T:                                 30.886    30.886   0.1% |
   diagonalize:                             54.200    54.200   0.2% |
   rotate_psi:                             748.935   748.935   3.4% ||
  calc. matrices:                         6402.037  3268.533  15.0% |-----|
   Apply H:                               3133.504  3072.223  14.1% |-----|
    HMM T:                                  61.281    61.281   0.3% |
  diagonalize:                            2285.532  2285.532  10.5% |---|
  rotate_psi:                             1474.705  1474.705   6.8% |--|
 Density:                                 1503.532     0.008   0.0% |
  Atomic density matrices:                   2.983     2.983   0.0% |
  Mix:                                     570.678   570.678   2.6% ||
  Multipole moments:                         0.177     0.177   0.0% |
  Pseudo density:                          929.685   929.678   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              704.994     3.330   0.0% |
  Atomic:                                   93.140    55.906   0.3% |
   XC Correction:                           37.234    37.234   0.2% |
  Calculate atomic Hamiltonians:           460.784   460.784   2.1% ||
  Communicate:                               0.050     0.050   0.0% |
  Poisson:                                   1.608     1.608   0.0% |
  XC 3D grid:                              146.082   146.082   0.7% |
 Orthonormalize:                            63.316     0.003   0.0% |
  calc_s_matrix:                            11.042    11.042   0.1% |
  inverse-cholesky:                          0.863     0.863   0.0% |
  projections:                              35.256    35.256   0.2% |
  rotate_psi_s:                             16.152    16.152   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      93.453    93.453   0.4% |
-------------------------------------------------------------------
Total:                                             21742.628 100.0%

Memory usage: 2.07 GiB
Date: Wed Mar 29 13:16:50 2023
