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

User:   lacmarco@node049.cluster
Date:   Mon Mar 27 17:10:22 2023
Arch:   x86_64
Pid:    8934
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: 251.75 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     Au               
                 Pd     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Pd    PPd    APd    Au     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PAu    Au                
                                                            
                Pd    PPd    PPd    APd    Pd               
           Au    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Au     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     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 Au    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 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 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 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 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 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 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 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 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:18:55  -239.858552
iter:   2 17:21:48  -223.133117  -1.32  -1.20
iter:   3 17:24:41  -226.322056  -1.28  -1.27
iter:   4 17:27:17  -223.440353  -0.93  -1.29
iter:   5 17:29:56  -203.225552  -0.86  -1.40
iter:   6 17:32:31  -191.801267  -1.87  -1.74
iter:   7 17:35:11  -187.714177  -1.99  -1.81
iter:   8 17:38:00  -186.921358  -2.51  -1.85
iter:   9 17:40:48  -185.832498  -2.05  -1.93
iter:  10 17:43:39  -186.107793  -2.66  -2.11
iter:  11 17:46:30  -185.948847c -3.10  -2.13
iter:  12 17:49:21  -185.410441  -3.20  -2.17
iter:  13 17:52:11  -185.237832  -3.14  -2.26
iter:  14 17:55:03  -185.127429c -3.16  -2.42
iter:  15 17:57:53  -185.075635c -3.64  -2.51
iter:  16 18:00:45  -185.117058c -3.95  -2.66
iter:  17 18:03:39  -185.160029c -3.80  -2.64
iter:  18 18:06:31  -185.011186c -3.91  -2.64
iter:  19 18:09:22  -184.999389c -3.88  -2.95
iter:  20 18:12:13  -184.994757c -4.81  -3.13
iter:  21 18:15:03  -184.993539c -4.99  -3.21
iter:  22 18:17:58  -184.995337c -5.07  -3.27
iter:  23 18:20:53  -184.996592c -5.02  -3.25
iter:  24 18:23:43  -184.991205c -5.47  -3.30
iter:  25 18:26:33  -184.991102c -5.66  -3.42
iter:  26 18:29:22  -184.991381c -5.39  -3.51
iter:  27 18:32:12  -184.991151c -6.13  -3.64
iter:  28 18:35:01  -184.991223c -6.25  -3.66
iter:  29 18:37:50  -184.992146c -6.21  -3.69
iter:  30 18:40:41  -184.991036c -6.17  -3.68
iter:  31 18:43:31  -184.991404c -6.30  -3.83
iter:  32 18:46:22  -184.991316c -6.57  -4.01c
iter:  33 18:49:12  -184.991047c -6.44  -4.12c
iter:  34 18:52:02  -184.990972c -6.75  -4.24c
iter:  35 18:54:53  -184.991198c -7.08  -4.30c
iter:  36 18:57:44  -184.990859c -7.29  -4.20c
iter:  37 19:00:35  -184.990892c -7.76c -4.43c

Converged after 37 iterations.

Dipole moment: (-29.785570, -2.530963, 0.011573) |e|*Ang

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

Kinetic:       -304.679428
Potential:      +32.912202
External:        +0.000000
XC:             +93.031210
Entropy (-ST):   -3.540252
Local:           -4.484750
--------------------------
Free energy:   -186.761018
Extrapolated:  -184.990892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45265    1.45822
  0   478     -0.43861    1.40102
  0   479     -0.42520    1.34328
  0   480     -0.41349    1.29061

  1   477     -0.38600    1.16041
  1   478     -0.38134    1.13762
  1   479     -0.35756    1.01960
  1   480     -0.34607    0.96218


Fermi level: -0.35364

No gap

Forces in eV/Ang:
  0 Pd    0.02142    0.09029   -0.11586
  1 Pd   -0.06676    0.12248    0.08697
  2 Au    0.11523    0.17211   -0.44200
  3 Pd   -0.11389    0.10836    0.06179
  4 Pd   -0.20741    0.13157   -0.10234
  5 Pd   -0.08129    0.02197    0.19456
  6 Pd   -0.07546   -0.00865   -0.07408
  7 Pd    0.07083    0.08287    0.25667
  8 Pd    0.02877   -0.20763   -0.22673
  9 Au   -0.20678    0.01120   -0.02098
 10 Pd   -0.26075   -0.27305    0.12294
 11 Au    0.09012    0.21924    0.03869
 12 Pd    0.01047   -0.04911    0.05601
 13 Pd   -0.08034   -0.06850    0.16574
 14 Pd   -0.01294    0.10669    0.16580
 15 Pd    0.10307   -0.09978    0.08403
 16 Pd    0.00216   -0.02187    0.12785
 17 Pd    0.01318   -0.15881   -0.08890
 18 Pd   -0.11903    0.00619    0.08176
 19 Au   -0.13960   -0.15293   -0.44527
 20 Pd    0.02956    0.09435    0.40078
 21 Pd   -0.15353    0.00063    0.05345
 22 Pd    0.15791   -0.12459    0.28304
 23 Pd    0.03578   -0.06221   -0.07862
 24 Pd    0.01650    0.28188   -0.05302
 25 Pd   -0.01856   -0.02134   -0.09611
 26 Pd   -0.09347    0.12499   -0.04858
 27 Pd   -0.00540    0.14186   -0.18356
 28 Pd    0.02965    0.13477   -0.06509
 29 Au   -0.00881   -0.00989    0.40787
 30 Pd   -0.00220    0.00490   -0.07264
 31 Pd   -0.16512    0.02885   -0.07747
 32 Pd   -0.17105   -0.15705   -0.12388
 33 Au   -0.09890    0.33428   -0.63911
 34 Au    0.10798   -0.17574   -1.01720
 35 Pd    0.24330    0.17159   -0.12273
 36 Pd    0.18525    0.02239    0.05522
 37 Au    0.68136    0.22794    0.03816
 38 Pd    0.11614    0.31609   -0.07436
 39 Au   -0.65939    0.03223    0.23709
 40 Au    0.11006   -0.05728    0.41751
 41 Pd    0.23722    0.08060    0.08314
 42 Pd    0.15194   -0.01665   -0.03671
 43 Pd   -0.13541    0.12214   -0.20422
 44 Pd   -0.00758    0.15119    0.05537
 45 Au   -0.01617   -0.00796    0.45099
 46 Pd   -0.00253   -0.00619   -0.06336
 47 Pd   -0.02873    0.02414    0.06837
 48 Pd    0.05030   -0.03952   -0.06011
 49 Pd    0.21770   -0.01621   -0.04320
 50 Pd    0.08018   -0.04308    0.00086
 51 Pd   -0.13188   -0.16465   -0.08466
 52 Au    0.00334   -0.62602    0.20528
 53 Pd    0.05655   -0.13917    0.02440
 54 Pd   -0.18523   -0.03686    0.11656
 55 Au    0.04502   -0.01565    0.01265
 56 Pd    0.16885   -0.03533   -0.06315
 57 Pd   -0.16064   -0.18731    0.25801
 58 Pd   -0.08952    0.06730    0.09561
 59 Pd    0.17609   -0.20839    0.26933
 60 Pd   -0.03814   -0.13465   -0.07180
 61 Pd   -0.00213    0.01688   -0.09135
 62 Pd    0.00225   -0.11119    0.01482
 63 Pd    0.16907   -0.01446   -0.08556

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704414    0.009029    9.988414    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114361    2.469620   10.008697    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.551324    0.017211    9.955800    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947176    2.468208   10.006179    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356588    3.289653   12.306599    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950436    0.821321   12.336289    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532254    3.275631   12.309425    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128119    0.827411   12.342500    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542677    1.617485   14.610992    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.937887    4.096740   14.631567    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.351255    1.610943   14.645959    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.805106    4.117544   14.637534    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215905    4.909833   16.956099    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788059    2.450522   16.967072    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.376035    4.925413   16.967077    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968872    2.447394   16.958901    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540017    4.912557   10.012785    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959883    7.356235    9.991110    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365426    4.915363   10.008176    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.782134    7.356823    9.955473    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217814    8.200675   12.356911    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.780740    5.733931   12.322178    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.393120    8.178781   12.345136    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962143    5.727647   12.308971    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378979    6.581180   14.628363    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794238    9.008230   14.624054    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205511    6.565491   14.628807    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633083    9.024550   14.615309    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380295    0.013477   16.943988    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.632741    7.371127   16.991285    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539581    0.000490   16.943234    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779581    7.375001   16.942751    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.360224   -0.015705    9.987612    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.786204    2.490800    9.936089    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.875541   -0.017574    9.898280    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.307838    2.474531    9.987727    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.720797    3.278736   12.322355    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.351643    0.841918   12.320648    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.226472    3.308105   12.309396    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.730155    0.822347   12.340541    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.225864    1.632520   14.675416    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657345    4.103680   14.641979    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.717466    1.636583   14.629995    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107495    4.107834   14.613244    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539042    4.929863   16.956034    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.119420    2.456576   16.995597    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702019    4.914125   16.944162    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.280634    2.459786   16.957335    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219888    4.910792    9.993989    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.655393    7.370495    9.995680    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710290    4.910436   10.000086    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107848    7.355651    9.991534    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540135    8.128638   12.337361    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126691    5.719951   12.319273    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.033864    8.187554   12.328488    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.638125    5.732303   12.318097    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069272    6.549459   14.627350    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.455087    8.991634   14.659466    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530848    6.559722   14.643226    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.976174    8.989525   14.660598    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698458   -0.013465   16.943317    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958352    7.373804   16.941363    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864968   -0.011119   16.951980    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137943    7.370670   16.941942    ( 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 19:04:41  -194.155253  -1.44
iter:   2 19:07:27  -210.074092  -1.58  -1.89
iter:   3 19:10:15  -187.153964  -2.07  -1.66
iter:   4 19:13:03  -185.796947  -2.67  -2.22
iter:   5 19:15:50  -185.532535  -3.11  -2.45
iter:   6 19:18:39  -185.384812c -3.18  -2.57
iter:   7 19:21:27  -185.344585c -3.56  -2.69
iter:   8 19:24:15  -185.345197c -3.79  -2.79
iter:   9 19:27:02  -185.312521c -4.36  -2.82
iter:  10 19:29:52  -185.303074c -4.79  -2.96
iter:  11 19:32:41  -185.299406c -4.82  -3.04
iter:  12 19:35:30  -185.293706c -4.65  -3.11
iter:  13 19:38:20  -185.294443c -4.89  -3.21
iter:  14 19:41:09  -185.294398c -5.20  -3.28
iter:  15 19:43:58  -185.294357c -5.37  -3.27
iter:  16 19:46:49  -185.292070c -5.33  -3.32
iter:  17 19:49:39  -185.291893c -5.47  -3.44
iter:  18 19:52:31  -185.290973c -5.62  -3.53
iter:  19 19:55:22  -185.291100c -5.89  -3.61
iter:  20 19:58:13  -185.291101c -5.94  -3.67
iter:  21 20:01:06  -185.291242c -5.84  -3.61
iter:  22 20:03:56  -185.290301c -5.94  -3.69
iter:  23 20:06:46  -185.290403c -6.15  -3.86
iter:  24 20:09:35  -185.290189c -6.50  -3.92
iter:  25 20:12:26  -185.290361c -6.77  -3.98
iter:  26 20:15:11  -185.290207c -6.75  -4.00
iter:  27 20:17:53  -185.290415c -6.81  -4.01c
iter:  28 20:20:40  -185.290263c -6.90  -4.04c
iter:  29 20:23:26  -185.290358c -7.14  -4.16c
iter:  30 20:26:06  -185.290301c -7.31  -4.23c
iter:  31 20:28:47  -185.290432c -7.41c -4.29c

Converged after 31 iterations.

Dipole moment: (-31.634470, -1.511976, 0.022433) |e|*Ang

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

Kinetic:       -323.338162
Potential:      +49.065532
External:        +0.000000
XC:             +95.167165
Entropy (-ST):   -3.548249
Local:           -4.410843
--------------------------
Free energy:   -187.064557
Extrapolated:  -185.290432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45582    1.44687
  0   478     -0.44463    1.40102
  0   479     -0.43032    1.33932
  0   480     -0.41928    1.28957

  1   477     -0.39414    1.17069
  1   478     -0.38370    1.11965
  1   479     -0.36613    1.03233
  1   480     -0.35404    0.97191


Fermi level: -0.35966

No gap

Forces in eV/Ang:
  0 Pd    0.07107   -0.00778   -0.02867
  1 Pd   -0.02067    0.03311    0.06226
  2 Au   -0.03572   -0.01370   -0.14320
  3 Pd   -0.05819    0.03370    0.04646
  4 Pd   -0.03813    0.03455   -0.00727
  5 Pd   -0.19848    0.02325   -0.10121
  6 Pd   -0.02444   -0.01585   -0.01213
  7 Pd    0.22022   -0.03642   -0.05415
  8 Pd   -0.08048    0.02414    0.06605
  9 Au   -0.02858    0.00816    0.07042
 10 Pd   -0.04623    0.06834    0.13632
 11 Au   -0.05569   -0.03999    0.05071
 12 Pd    0.00170   -0.00284    0.02979
 13 Pd   -0.07059    0.00957    0.08783
 14 Pd   -0.02666    0.04681    0.03017
 15 Pd   -0.00077   -0.00372    0.02303
 16 Pd   -0.01851   -0.00487    0.06635
 17 Pd   -0.01604   -0.02984   -0.01148
 18 Pd   -0.06692    0.02416    0.01022
 19 Au    0.04957    0.02906   -0.15890
 20 Pd   -0.04937    0.04496   -0.08281
 21 Pd   -0.03099    0.05938   -0.06677
 22 Pd    0.07204   -0.02545   -0.03554
 23 Pd    0.04336   -0.09238    0.02694
 24 Pd   -0.05220   -0.01965    0.01600
 25 Pd    0.02664    0.04248    0.04807
 26 Pd    0.07841    0.08836    0.08732
 27 Pd   -0.01451   -0.09541    0.10158
 28 Pd   -0.01178    0.00161    0.01911
 29 Au    0.01606    0.02199    0.13832
 30 Pd   -0.00650   -0.01020   -0.09773
 31 Pd   -0.05391    0.01027   -0.05060
 32 Pd    0.02756   -0.00976   -0.03002
 33 Au    0.03519   -0.05138   -0.24689
 34 Au   -0.02964    0.00870   -0.19515
 35 Pd    0.04844    0.04561   -0.06042
 36 Pd    0.09926    0.10858    0.01695
 37 Au   -0.29017   -0.12116   -0.09719
 38 Pd   -0.02572   -0.09225   -0.02676
 39 Au    0.25873   -0.01233   -0.15131
 40 Au   -0.00999   -0.04906   -0.07417
 41 Pd    0.06736    0.03169    0.04166
 42 Pd    0.13935    0.04646    0.19278
 43 Pd    0.01258   -0.04451    0.03921
 44 Pd   -0.01343    0.03069    0.01478
 45 Au    0.03968    0.01779    0.15891
 46 Pd    0.02747    0.01216   -0.02820
 47 Pd    0.03567    0.00865    0.09315
 48 Pd    0.04575    0.05172   -0.04780
 49 Pd   -0.00414   -0.00767    0.02748
 50 Pd    0.04230   -0.01238    0.01034
 51 Pd   -0.03199   -0.05600    0.00317
 52 Au    0.00176    0.25048   -0.09323
 53 Pd   -0.02569   -0.11002   -0.02713
 54 Pd   -0.03082   -0.05547    0.02306
 55 Au    0.00231    0.04410   -0.01376
 56 Pd   -0.03059    0.03549    0.04811
 57 Pd   -0.00208   -0.05045    0.06315
 58 Pd    0.00692   -0.06481    0.10365
 59 Pd   -0.02095    0.00529    0.01588
 60 Pd    0.00706   -0.02310   -0.03062
 61 Pd   -0.00543   -0.03675    0.01974
 62 Pd    0.00333   -0.08655    0.09607
 63 Pd    0.03878   -0.01954    0.02074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711958    0.009635    9.983712    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111230    2.474876   10.016361    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549482    0.018483    9.934430    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.939509    2.473304   10.011850    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.349511    3.295195   12.304278    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.929036    0.824021   12.329027    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.528607    3.273889   12.307048    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.151564    0.824997   12.340975    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534954    1.616723   14.614189    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.931788    4.097742   14.638390    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.342530    1.613656   14.661695    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.800848    4.116877   14.643279    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216240    4.908786   16.959989    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779653    2.450434   16.978549    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.373129    4.931814   16.972703    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970387    2.445473   16.962538    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538171    4.911725   10.021497    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958458    7.350751    9.988571    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356793    4.917912   10.010478    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.785006    7.357407    9.932460    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213262    8.206697   12.354705    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.775221    5.739967   12.316229    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.402873    8.174271   12.345907    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967097    5.717310   12.310489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373937    6.583546   14.629167    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796654    9.012211   14.627446    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212023    6.576391   14.636917    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631526    9.017061   14.622778    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379558    0.015725   16.944921    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634235    7.373205   17.011631    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.538887   -0.000470   16.932192    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.771557    7.376490   16.936417    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.360375   -0.019125    9.982649    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.788245    2.490756    9.901147    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.874203   -0.019410    9.862742    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.316517    2.481814    9.979696    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.733735    3.290101   12.324930    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.332735    0.833148   12.311375    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225659    3.303632   12.305531    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.746213    0.821594   12.328853    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.226552    1.626655   14.674347    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.667850    4.108144   14.647493    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.733958    1.641041   14.648991    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106678    4.105206   14.614064    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537562    4.935316   16.958391    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.123197    2.458259   17.018699    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704768    4.915263   16.940320    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283810    2.461037   16.967846    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225310    4.915430    9.988208    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658340    7.369467    9.997801    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715823    4.908513   10.001149    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102562    7.347421    9.990546    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540365    8.144375   12.331074    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124958    5.706633   12.316897    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.027871    8.181354   12.332632    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.639055    5.736536   12.316896    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068779    6.552515   14.631256    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452392    8.983616   14.669866    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530166    6.554186   14.655223    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.976772    8.986839   14.666375    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698584   -0.017892   16.939100    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957768    7.370336   16.941954    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865341   -0.021622   16.961959    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.144494    7.368464   16.942723    ( 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 20:32:49  -186.811566  -2.27
iter:   2 20:35:32  -187.868308  -2.40  -2.25
iter:   3 20:38:19  -186.978653  -2.67  -2.14
iter:   4 20:41:04  -185.399275  -3.44  -2.21
iter:   5 20:43:39  -185.368554  -4.04  -2.91
iter:   6 20:46:25  -185.356217c -4.37  -3.02
iter:   7 20:49:13  -185.348390c -4.51  -3.13
iter:   8 20:52:00  -185.347581c -4.70  -3.30
iter:   9 20:54:47  -185.346438c -5.25  -3.39
iter:  10 20:57:33  -185.345791c -5.51  -3.47
iter:  11 21:00:21  -185.345653c -5.26  -3.57
iter:  12 21:03:09  -185.346153c -5.83  -3.76
iter:  13 21:05:57  -185.345871c -6.02  -3.64
iter:  14 21:08:44  -185.345453c -6.22  -3.82
iter:  15 21:11:33  -185.345257c -6.23  -3.96
iter:  16 21:14:21  -185.345281c -6.38  -4.08c
iter:  17 21:17:10  -185.345204c -6.67  -4.21c
iter:  18 21:19:53  -185.345113c -6.95  -4.30c
iter:  19 21:22:52  -185.345244c -7.10  -4.26c
iter:  20 21:25:43  -185.345125c -7.23  -4.31c
iter:  21 21:28:36  -185.345087c -7.27  -4.48c
iter:  22 21:31:36  -185.345104c -7.57c -4.58c

Converged after 22 iterations.

Dipole moment: (-31.196971, -0.951725, 0.028583) |e|*Ang

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

Kinetic:       -327.050537
Potential:      +52.031240
External:        +0.000000
XC:             +95.976021
Entropy (-ST):   -3.551949
Local:           -4.525852
--------------------------
Free energy:   -187.121078
Extrapolated:  -185.345104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45983    1.44627
  0   478     -0.44837    1.39920
  0   479     -0.43480    1.34068
  0   480     -0.42426    1.29330

  1   477     -0.39760    1.16727
  1   478     -0.38642    1.11250
  1   479     -0.37036    1.03265
  1   480     -0.35879    0.97481


Fermi level: -0.36383

No gap

Forces in eV/Ang:
  0 Pd    0.01715   -0.01123    0.01625
  1 Pd   -0.00718   -0.01198    0.00104
  2 Au   -0.01506   -0.03446   -0.12437
  3 Pd   -0.00289   -0.00131   -0.00441
  4 Pd    0.06981   -0.09004    0.01007
  5 Pd    0.07116   -0.00616   -0.06169
  6 Pd    0.02463    0.00365    0.06043
  7 Pd   -0.08235   -0.02518   -0.07286
  8 Pd   -0.01751    0.07205    0.10535
  9 Au    0.00874   -0.02288    0.05142
 10 Pd    0.02844    0.03277   -0.05030
 11 Au    0.00447   -0.02518    0.00192
 12 Pd   -0.00450    0.00677    0.01269
 13 Pd    0.00448    0.01290    0.04251
 14 Pd   -0.01597    0.01265    0.02117
 15 Pd   -0.04265    0.03207    0.04654
 16 Pd   -0.01106    0.00967   -0.00132
 17 Pd   -0.01847    0.02369    0.01561
 18 Pd    0.00093   -0.00023   -0.03646
 19 Au    0.04047    0.02772   -0.09607
 20 Pd   -0.02874   -0.01986   -0.13750
 21 Pd    0.06308    0.02073   -0.03565
 22 Pd   -0.00202    0.03882   -0.08978
 23 Pd   -0.05059    0.04393    0.06680
 24 Pd   -0.01009   -0.06545   -0.00401
 25 Pd   -0.00725    0.01350    0.00625
 26 Pd    0.03885   -0.00307    0.05392
 27 Pd    0.00985   -0.04757    0.06199
 28 Pd   -0.00754   -0.03258    0.05930
 29 Au    0.01230    0.00152    0.10713
 30 Pd   -0.00713   -0.00750   -0.02668
 31 Pd   -0.00009   -0.00658   -0.00726
 32 Pd    0.03771    0.02185    0.01113
 33 Au    0.01723   -0.03833   -0.11506
 34 Au   -0.00725    0.01148   -0.11983
 35 Pd   -0.00457   -0.00845   -0.01638
 36 Pd   -0.05778   -0.08330    0.04236
 37 Au   -0.02491   -0.02240   -0.04865
 38 Pd   -0.03843   -0.05957   -0.03125
 39 Au    0.03306    0.02756   -0.11080
 40 Au    0.00060    0.00052   -0.01441
 41 Pd   -0.05472   -0.01848   -0.00205
 42 Pd   -0.00577    0.01056    0.02838
 43 Pd    0.04942   -0.03824    0.10005
 44 Pd   -0.01020   -0.02987    0.05048
 45 Au    0.04731    0.02445    0.12783
 46 Pd    0.02348    0.01970    0.01150
 47 Pd   -0.00664   -0.01427    0.04864
 48 Pd    0.01450    0.02627   -0.02067
 49 Pd   -0.03855    0.01044    0.00605
 50 Pd    0.00195    0.00773   -0.03643
 51 Pd    0.00896   -0.00507    0.02008
 52 Au   -0.00331    0.07088   -0.06097
 53 Pd    0.04669    0.06614    0.03450
 54 Pd    0.03797    0.04184    0.00694
 55 Au   -0.07723   -0.00538    0.01746
 56 Pd   -0.03344    0.01348    0.05356
 57 Pd    0.02235    0.03447   -0.04011
 58 Pd   -0.00116   -0.01783   -0.05668
 59 Pd   -0.03915    0.05059   -0.06527
 60 Pd    0.00397    0.01234    0.02567
 61 Pd    0.00373   -0.02543    0.07052
 62 Pd    0.00540   -0.00911    0.07263
 63 Pd   -0.02083   -0.01736    0.07339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717060    0.008888    9.983359    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108871    2.475986   10.019837    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.547417    0.015533    9.909308    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935700    2.475580   10.013788    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354302    3.287060   12.304166    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.928901    0.824424   12.319554    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529838    3.273611   12.313091    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.151108    0.821359   12.332653    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529944    1.624253   14.627197    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.929615    4.095425   14.647161    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.341482    1.617550   14.662295    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.800088    4.114477   14.645914    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215872    4.908991   16.963265    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776578    2.451673   16.988828    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.370019    4.936273   16.978125    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966266    2.448176   16.969902    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536127    4.912474   10.025264    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955732    7.350812    9.989095    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353046    4.918905   10.007323    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.790432    7.360349    9.910087    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208142    8.207046   12.338923    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.780030    5.744825   12.309829    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.407086    8.176673   12.336553    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963090    5.718303   12.318804    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370818    6.577741   14.628783    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796650    9.015306   14.629134    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218865    6.580792   14.646380    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632081    9.008984   14.632413    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378483    0.013230   16.952159    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.636264    7.374160   17.034139    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.537748   -0.001728   16.924367    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767737    7.376397   16.932751    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364278   -0.018470    9.981544    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.790715    2.487484    9.871037    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.873246   -0.019460    9.830287    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.320351    2.484342    9.974085    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.732594    3.284610   12.331259    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.325112    0.827950   12.302049    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221188    3.295998   12.299955    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.753791    0.824748   12.311910    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.227341    1.624192   14.673891    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.666337    4.107992   14.649740    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.740330    1.643988   14.659686    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111756    4.100072   14.625597    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535724    4.934468   16.965613    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.130302    2.461827   17.044952    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708658    4.918054   16.939944    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284135    2.459906   16.978088    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229380    4.920244    9.983215    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.655738    7.370255    9.999182    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718546    4.908517    9.997183    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.101036    7.342923    9.992233    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540070    8.156515   12.322112    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130131    5.708820   12.320219    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.029344    8.183816   12.335561    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.630307    5.737481   12.318580    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065248    6.555188   14.638973    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453374    8.983869   14.670155    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529396    6.550149   14.653482    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.973010    8.991030   14.661874    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698957   -0.018686   16.940248    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957980    7.365988   16.950300    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866146   -0.027278   16.974664    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.145236    7.365453   16.951513    ( 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 21:35:54  -186.148434  -2.55
iter:   2 21:38:45  -186.371083  -2.62  -2.34
iter:   3 21:41:54  -186.530710c -2.97  -2.37
iter:   4 21:45:01  -185.395278  -3.64  -2.29
iter:   5 21:48:10  -185.388661  -4.52  -3.09
iter:   6 21:51:21  -185.382800c -4.51  -3.15
iter:   7 21:54:28  -185.378910c -4.95  -3.27
iter:   8 21:57:38  -185.378050c -5.06  -3.43
iter:   9 22:00:47  -185.377533c -5.57  -3.53
iter:  10 22:03:56  -185.379462c -5.53  -3.63
iter:  11 22:07:02  -185.378337c -5.68  -3.61
iter:  12 22:10:10  -185.377328c -6.08  -3.66
iter:  13 22:13:17  -185.377225c -6.42  -3.95
iter:  14 22:16:24  -185.377131c -6.56  -4.03c
iter:  15 22:19:31  -185.376919c -6.69  -4.12c
iter:  16 22:22:37  -185.376946c -6.70  -4.18c
iter:  17 22:25:46  -185.376783c -6.99  -4.25c
iter:  18 22:28:54  -185.376789c -7.27  -4.27c
iter:  19 22:32:01  -185.376784c -7.31  -4.43c
iter:  20 22:35:10  -185.376784c -7.08  -4.53c
iter:  21 22:38:16  -185.376763c -7.74c -4.68c

Converged after 21 iterations.

Dipole moment: (-30.400798, -0.272581, 0.031270) |e|*Ang

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

Kinetic:       -332.667948
Potential:      +56.654757
External:        +0.000000
XC:             +96.948274
Entropy (-ST):   -3.548179
Local:           -4.537756
--------------------------
Free energy:   -187.150853
Extrapolated:  -185.376763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46340    1.44630
  0   478     -0.45101    1.39533
  0   479     -0.43961    1.34619
  0   480     -0.42814    1.29475

  1   477     -0.39963    1.15980
  1   478     -0.38926    1.10892
  1   479     -0.37298    1.02796
  1   480     -0.36217    0.97391


Fermi level: -0.36739

No gap

Forces in eV/Ang:
  0 Pd   -0.02741   -0.00902   -0.01601
  1 Pd    0.00976   -0.02156   -0.00244
  2 Au    0.02512    0.00816   -0.06928
  3 Pd    0.02141   -0.01678   -0.01278
  4 Pd    0.06074   -0.02285   -0.01584
  5 Pd    0.05603   -0.04131    0.00827
  6 Pd    0.02228   -0.00625    0.06375
  7 Pd   -0.07029   -0.00070   -0.01428
  8 Pd    0.02489   -0.00000    0.01529
  9 Au    0.05491   -0.01514    0.01471
 10 Pd    0.03567   -0.03573   -0.06029
 11 Au    0.02240    0.00311   -0.01804
 12 Pd   -0.00008    0.00443    0.00854
 13 Pd    0.02008   -0.00040   -0.00322
 14 Pd    0.00264   -0.01578    0.01465
 15 Pd   -0.00064    0.01345    0.05128
 16 Pd    0.00498    0.00839    0.00066
 17 Pd    0.00876    0.02670    0.01191
 18 Pd    0.03220   -0.00670    0.00329
 19 Au   -0.01693   -0.01324   -0.05760
 20 Pd    0.01087    0.00614   -0.05740
 21 Pd    0.01203   -0.01543   -0.01466
 22 Pd   -0.02503    0.00394   -0.05041
 23 Pd    0.00324    0.03935    0.02664
 24 Pd    0.01792   -0.00893   -0.02652
 25 Pd   -0.02073   -0.01837   -0.06488
 26 Pd   -0.01236   -0.02158    0.00929
 27 Pd    0.00114    0.02666   -0.02093
 28 Pd    0.00637   -0.00729    0.02979
 29 Au   -0.00608   -0.01334    0.07181
 30 Pd   -0.00388   -0.00591    0.02440
 31 Pd    0.02095   -0.01033    0.00674
 32 Pd    0.00632    0.01048   -0.01140
 33 Au    0.00215    0.01417   -0.04729
 34 Au    0.01896    0.00397   -0.07655
 35 Pd   -0.02623   -0.02166   -0.00389
 36 Pd   -0.07027   -0.04372    0.03663
 37 Au    0.04511    0.02626   -0.01517
 38 Pd   -0.02533   -0.00793   -0.04410
 39 Au   -0.02483    0.01790   -0.04595
 40 Au   -0.00518    0.01312    0.03047
 41 Pd   -0.05519   -0.03551   -0.00866
 42 Pd   -0.05742   -0.00866   -0.01235
 43 Pd   -0.00810   -0.00100    0.06521
 44 Pd    0.00230   -0.01172    0.05735
 45 Au   -0.01709   -0.00068    0.09007
 46 Pd   -0.00474   -0.00203    0.03183
 47 Pd   -0.00702   -0.01079    0.01045
 48 Pd   -0.01481   -0.01495   -0.00988
 49 Pd   -0.00485    0.01464   -0.00254
 50 Pd   -0.02209    0.01228    0.01875
 51 Pd    0.00919    0.02718    0.01205
 52 Au   -0.00012    0.00072   -0.02910
 53 Pd   -0.03474    0.05270    0.05409
 54 Pd    0.01330    0.03235    0.01056
 55 Au    0.01587   -0.03344    0.02324
 56 Pd   -0.00940   -0.01426    0.02365
 57 Pd    0.02060    0.05447   -0.03151
 58 Pd   -0.01048    0.04067   -0.03267
 59 Pd   -0.00640    0.00431   -0.03208
 60 Pd   -0.00759    0.02359    0.02491
 61 Pd   -0.00902    0.00404    0.01753
 62 Pd    0.00062    0.01966    0.01472
 63 Pd   -0.01293   -0.00154    0.03932

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716599    0.007417    9.979856    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108854    2.474465   10.022428    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549753    0.015963    9.887199    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935772    2.475046   10.013962    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362706    3.282842   12.301388    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.931128    0.819333   12.315800    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532484    3.272175   12.323360    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147254    0.819454   12.327474    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529943    1.626463   14.634240    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.935512    4.092870   14.653618    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.344300    1.614688   14.657967    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.801772    4.113732   14.645585    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215835    4.909470   16.966384    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776409    2.452042   16.994131    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368751    4.936851   16.983023    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965283    2.450481   16.980165    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535759    4.913689   10.028605    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955813    7.353389    9.990385    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.354422    4.918913   10.007420    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.790526    7.359670    9.889970    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206974    8.209531   12.325084    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781813    5.745628   12.304230    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.407114    8.176859   12.326505    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963743    5.721467   12.325473    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371103    6.575059   14.625183    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794375    9.014667   14.621399    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220937    6.581733   14.652651    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631980    9.008272   14.634439    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378847    0.011900   16.958798    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.636383    7.373103   17.055654    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.536688   -0.003197   16.922757    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767719    7.375258   16.931073    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366575   -0.017486    9.978432    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.792424    2.488072    9.847260    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.875159   -0.019140    9.802088    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.319675    2.483683    9.969947    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.725487    3.279910   12.338889    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.323197    0.827498   12.294671    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215913    3.291018   12.291141    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.757780    0.827932   12.297033    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.226840    1.623859   14.677186    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.660537    4.103969   14.650515    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.738185    1.644820   14.666176    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111997    4.097587   14.638686    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535145    4.933819   16.976396    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.130900    2.463199   17.070814    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709824    4.918864   16.943436    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284139    2.458353   16.985221    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229807    4.920782    9.978913    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.654793    7.372313    9.999854    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717541    4.909814    9.999052    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.100677    7.343552    9.994286    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540029    8.165293   12.313403    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126037    5.713528   12.328197    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.030297    8.187486   12.338847    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.630326    5.734145   12.322026    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062522    6.554787   14.645680    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.456103    8.989821   14.668185    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527631    6.553219   14.651470    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.970938    8.992399   14.657199    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698067   -0.016540   16.943085    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956590    7.364375   16.955439    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866557   -0.028756   16.983031    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.145131    7.363810   16.959938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:42:41  -185.891389  -2.72
iter:   2 22:45:49  -185.730334  -2.82  -2.43
iter:   3 22:48:57  -185.809009c -3.46  -2.64
iter:   4 22:52:01  -185.407405c -3.99  -2.49
iter:   5 22:55:00  -185.401832c -4.80  -3.13
iter:   6 22:57:59  -185.397055c -4.75  -3.24
iter:   7 23:01:02  -185.395407c -5.02  -3.39
iter:   8 23:04:03  -185.394729c -5.40  -3.53
iter:   9 23:07:06  -185.395091c -5.88  -3.61
iter:  10 23:10:06  -185.398328c -5.54  -3.64
iter:  11 23:13:09  -185.394634c -5.64  -3.41
iter:  12 23:16:14  -185.394234c -6.05  -3.83
iter:  13 23:19:22  -185.394250c -6.59  -3.98
iter:  14 23:22:20  -185.394098c -6.71  -4.03c
iter:  15 23:25:18  -185.394045c -6.47  -4.13c
iter:  16 23:28:17  -185.393893c -6.71  -4.22c
iter:  17 23:31:16  -185.393913c -7.01  -4.08c
iter:  18 23:34:15  -185.393786c -7.25  -4.36c
iter:  19 23:37:15  -185.393784c -7.35  -4.47c
iter:  20 23:40:17  -185.393745c -7.46c -4.55c

Converged after 20 iterations.

Dipole moment: (-29.882959, -0.109172, 0.031433) |e|*Ang

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

Kinetic:       -338.229892
Potential:      +61.304420
External:        +0.000000
XC:             +97.855499
Entropy (-ST):   -3.542198
Local:           -4.552673
--------------------------
Free energy:   -187.164844
Extrapolated:  -185.393745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46668    1.44410
  0   478     -0.45437    1.39334
  0   479     -0.44488    1.35253
  0   480     -0.43180    1.29398

  1   477     -0.40269    1.15610
  1   478     -0.39271    1.10707
  1   479     -0.37646    1.02621
  1   480     -0.36607    0.97429


Fermi level: -0.37122

No gap

Forces in eV/Ang:
  0 Pd   -0.01642   -0.00279   -0.03825
  1 Pd    0.01496   -0.00164    0.01634
  2 Au    0.01121    0.01789   -0.01257
  3 Pd    0.02044   -0.00498    0.00035
  4 Pd    0.00974    0.00822   -0.02341
  5 Pd    0.01782   -0.01798    0.01356
  6 Pd    0.00417    0.00984    0.03779
  7 Pd   -0.02349    0.01973    0.00358
  8 Pd    0.01188   -0.01876    0.00197
  9 Au    0.01942    0.00268    0.00442
 10 Pd    0.02300   -0.03861   -0.02759
 11 Au    0.01998    0.01143   -0.01423
 12 Pd    0.00006   -0.00499    0.01237
 13 Pd    0.01437   -0.00410   -0.01722
 14 Pd    0.01545   -0.01760    0.00896
 15 Pd    0.01569   -0.01055    0.02514
 16 Pd    0.00500    0.00034    0.03058
 17 Pd    0.01107    0.00198   -0.00908
 18 Pd    0.01630   -0.00655    0.00976
 19 Au   -0.01783   -0.01359   -0.01856
 20 Pd    0.01535   -0.01570   -0.01883
 21 Pd    0.01659   -0.00258   -0.00491
 22 Pd   -0.01561   -0.01229   -0.02859
 23 Pd   -0.01016    0.00744   -0.00097
 24 Pd    0.01891    0.02220   -0.00791
 25 Pd   -0.01611   -0.01828   -0.05146
 26 Pd   -0.01075   -0.00671   -0.02411
 27 Pd   -0.00773    0.01502   -0.01325
 28 Pd    0.00520    0.00159    0.00180
 29 Au   -0.00634   -0.00228    0.01297
 30 Pd   -0.00698   -0.00139    0.02742
 31 Pd    0.01086    0.00228    0.00628
 32 Pd    0.00094    0.00535   -0.03026
 33 Au   -0.01114    0.01682   -0.01335
 34 Au    0.01197    0.00318   -0.03749
 35 Pd   -0.01503   -0.01329   -0.00977
 36 Pd   -0.01498   -0.01092    0.01569
 37 Au    0.04290    0.03010    0.01401
 38 Pd   -0.00796    0.01848   -0.03244
 39 Au   -0.02554    0.00601   -0.01355
 40 Au   -0.00597    0.00645    0.01024
 41 Pd   -0.03008   -0.02202    0.00876
 42 Pd   -0.03202   -0.01801   -0.01078
 43 Pd   -0.00524    0.00441    0.03999
 44 Pd    0.01101   -0.00005    0.02912
 45 Au   -0.02625   -0.02003    0.02621
 46 Pd   -0.02218   -0.01338    0.04053
 47 Pd   -0.00774   -0.00004    0.00721
 48 Pd   -0.01037   -0.01182   -0.00383
 49 Pd    0.00507    0.00125   -0.00077
 50 Pd   -0.01098    0.00011    0.03869
 51 Pd    0.00821    0.02463    0.00174
 52 Au   -0.00716   -0.03780    0.00023
 53 Pd   -0.01379    0.01181    0.04186
 54 Pd    0.00257    0.00754    0.01036
 55 Au    0.00125   -0.00632    0.01630
 56 Pd   -0.00839    0.00267    0.03665
 57 Pd    0.00734    0.02268   -0.00689
 58 Pd   -0.00596    0.02985    0.00073
 59 Pd    0.01272   -0.01465   -0.00270
 60 Pd   -0.00323    0.00506    0.00833
 61 Pd   -0.00278    0.01730   -0.01820
 62 Pd   -0.00217    0.01996   -0.00943
 63 Pd   -0.01041    0.01417    0.00500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715450    0.006434    9.973137    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110557    2.474269   10.026477    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.551272    0.018065    9.875430    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937771    2.474770   10.014734    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366558    3.282153   12.297253    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.932448    0.815744   12.314521    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533709    3.273100   12.332136    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.144838    0.821009   12.324960    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530214    1.625623   14.638775    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.939294    4.092401   14.657711    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.347902    1.609655   14.654177    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.804439    4.114415   14.644241    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215793    4.908875   16.969659    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.777429    2.451826   16.995048    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.370042    4.935415   16.986470    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966715    2.449872   16.987514    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535944    4.914099   10.034987    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956919    7.354100    9.989365    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356049    4.918314   10.008486    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.789228    7.358275    9.878037    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207754    8.208230   12.315821    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785148    5.746682   12.300623    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.406015    8.175261   12.318117    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962219    5.722622   12.328382    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373016    6.576543   14.623288    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791723    9.012671   14.612731    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221596    6.582356   14.652769    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630765    9.008206   14.635376    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379422    0.011413   16.961873    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.635920    7.372863   17.066940    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535187   -0.004025   16.924424    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768350    7.375393   16.930646    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368155   -0.016385    9.972866    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.791918    2.489576    9.833405    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.876907   -0.018435    9.783969    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.318178    2.482270    9.966229    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.722270    3.277411   12.344035    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.324929    0.829839   12.292735    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212560    3.290457   12.283275    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.758784    0.829887   12.287579    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.225807    1.623950   14.678508    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.655031    4.100010   14.652654    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.735094    1.643226   14.669461    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112190    4.096442   14.649776    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536246    4.933749   16.984372    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.128566    2.461252   17.085781    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707645    4.917599   16.949944    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283393    2.457887   16.990262    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229362    4.920356    9.976205    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.654798    7.373032   10.000374    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716428    4.910043   10.004722    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.101350    7.346247    9.995340    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.538938    8.166181   12.309131    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123506    5.715735   12.336453    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.030915    8.189315   12.341723    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.629270    5.732979   12.325345    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059770    6.555815   14.654240    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458030    8.994227   14.667205    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.526336    6.557128   14.651773    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.971502    8.991316   14.655070    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697520   -0.015549   16.944896    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955833    7.365571   16.955393    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866480   -0.027723   16.986317    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.143956    7.364904   16.964154    ( 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 23:44:36  -185.587650  -3.04
iter:   2 23:47:35  -185.515000  -3.24  -2.66
iter:   3 23:50:36  -185.528083c -3.92  -2.87
iter:   4 23:53:36  -185.405988c -4.44  -2.74
iter:   5 23:56:31  -185.403690c -5.08  -3.32
iter:   6 23:59:30  -185.401398c -5.09  -3.43
iter:   7 00:02:32  -185.400698c -5.31  -3.58
iter:   8 00:05:30  -185.400267c -5.81  -3.71
iter:   9 00:08:31  -185.400908c -6.08  -3.79
iter:  10 00:11:32  -185.401337c -5.92  -3.77
iter:  11 00:14:33  -185.400256c -5.99  -3.63
iter:  12 00:17:33  -185.400062c -6.41  -4.04c
iter:  13 00:20:29  -185.400128c -6.89  -4.15c
iter:  14 00:23:20  -185.400045c -7.02  -4.21c
iter:  15 00:26:23  -185.400120c -6.75  -4.30c
iter:  16 00:29:26  -185.399931c -6.95  -4.30c
iter:  17 00:32:20  -185.399964c -7.28  -4.24c
iter:  18 00:35:17  -185.399897c -7.57c -4.56c

Converged after 18 iterations.

Dipole moment: (-29.691701, -0.250248, 0.032079) |e|*Ang

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

Kinetic:       -341.216408
Potential:      +63.778585
External:        +0.000000
XC:             +98.369041
Entropy (-ST):   -3.538317
Local:           -4.561956
--------------------------
Free energy:   -187.169055
Extrapolated:  -185.399897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46867    1.44299
  0   478     -0.45657    1.39308
  0   479     -0.44810    1.35671
  0   480     -0.43394    1.29340

  1   477     -0.40468    1.15473
  1   478     -0.39447    1.10455
  1   479     -0.37860    1.02557
  1   480     -0.36844    0.97482


Fermi level: -0.37348

No gap

Forces in eV/Ang:
  0 Pd   -0.00342    0.00472   -0.02548
  1 Pd    0.01109    0.01109    0.01825
  2 Au   -0.00298    0.00728    0.02339
  3 Pd    0.00602    0.00169    0.00533
  4 Pd   -0.01823    0.01878    0.00251
  5 Pd   -0.00933    0.00095    0.01076
  6 Pd   -0.00314    0.00277    0.01856
  7 Pd    0.01357    0.00598    0.00792
  8 Pd    0.00343   -0.01920   -0.00086
  9 Au    0.00856    0.00337    0.00772
 10 Pd   -0.00493   -0.00441   -0.00824
 11 Au   -0.00736    0.01110   -0.01333
 12 Pd   -0.00570    0.00220    0.00483
 13 Pd    0.00474   -0.00474   -0.02350
 14 Pd    0.01642   -0.00754   -0.00448
 15 Pd    0.00844   -0.01717   -0.00727
 16 Pd   -0.00293   -0.00249    0.02910
 17 Pd    0.00115   -0.00851   -0.01818
 18 Pd    0.00098    0.00038    0.00334
 19 Au   -0.00216    0.00067    0.00250
 20 Pd    0.00360    0.00056    0.00187
 21 Pd   -0.00855    0.00445    0.00266
 22 Pd   -0.00976   -0.00484   -0.01609
 23 Pd    0.00496   -0.00598   -0.00455
 24 Pd    0.01282    0.01073   -0.00105
 25 Pd    0.00488   -0.00462   -0.02098
 26 Pd   -0.00852    0.00405   -0.01289
 27 Pd   -0.01820    0.00511   -0.00581
 28 Pd   -0.00148    0.00396   -0.01135
 29 Au   -0.01304    0.00319   -0.01942
 30 Pd   -0.00743   -0.00265    0.01355
 31 Pd    0.00698    0.00610   -0.00268
 32 Pd   -0.00374   -0.00011   -0.02502
 33 Au   -0.00697    0.00433    0.00157
 34 Au    0.00616    0.00380    0.00504
 35 Pd   -0.00277   -0.00733   -0.00604
 36 Pd    0.01307    0.02217    0.00996
 37 Au    0.01148   -0.00326    0.00440
 38 Pd    0.00640    0.01546   -0.01040
 39 Au   -0.00361   -0.00833   -0.00380
 40 Au    0.00089   -0.00132   -0.01420
 41 Pd    0.01125    0.00135    0.01123
 42 Pd   -0.00069   -0.01116   -0.00272
 43 Pd   -0.01265    0.00658    0.02324
 44 Pd    0.00752   -0.00039    0.00147
 45 Au   -0.00820   -0.01386   -0.01622
 46 Pd   -0.01600   -0.01282    0.03100
 47 Pd   -0.00895   -0.00268   -0.00101
 48 Pd   -0.00067   -0.00349   -0.00517
 49 Pd    0.00781   -0.00340   -0.00004
 50 Pd    0.00273   -0.00205    0.03974
 51 Pd    0.00386    0.00793   -0.00127
 52 Au    0.00258   -0.01214    0.00883
 53 Pd   -0.01608   -0.01008    0.02851
 54 Pd   -0.00194   -0.00828    0.00240
 55 Au    0.01784    0.00032    0.01325
 56 Pd   -0.00530   -0.00384    0.02387
 57 Pd   -0.00006   -0.00712   -0.00281
 58 Pd   -0.00218    0.00095    0.02470
 59 Pd    0.01002   -0.00792   -0.00332
 60 Pd    0.00061   -0.00973   -0.00563
 61 Pd    0.00244    0.01083   -0.02568
 62 Pd    0.00004    0.01464   -0.02057
 63 Pd   -0.00424    0.01344   -0.00861

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    66.041    66.040   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    296.583   296.583   1.1% |
Hamiltonian:                                33.585     0.154   0.0% |
 Atomic:                                     4.603     2.686   0.0% |
  XC Correction:                             1.918     1.918   0.0% |
 Calculate atomic Hamiltonians:             22.045    22.045   0.1% |
 Communicate:                                0.036     0.036   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 6.658     6.658   0.0% |
LCAO initialization:                       305.311     0.383   0.0% |
 LCAO eigensolver:                          11.458     0.005   0.0% |
  Calculate projections:                     0.181     0.181   0.0% |
  DenseAtomicCorrection:                     0.130     0.130   0.0% |
  Distribute overlap matrix:                 0.133     0.133   0.0% |
  Orbital Layouts:                           2.518     2.518   0.0% |
  Potential matrix:                          8.384     8.384   0.0% |
  Sum over cells:                            0.107     0.107   0.0% |
 LCAO to grid:                             291.139   291.139   1.1% |
 Set positions (LCAO WFS):                   2.330     0.561   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.305     1.305   0.0% |
  ST tci:                                    0.376     0.376   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                1.060     1.060   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                               25942.885  1452.025   5.4% |-|
 Davidson:                               21869.264  4155.449  15.5% |-----|
  Apply H:                                2010.556  1974.675   7.4% |--|
   HMM T:                                   35.881    35.881   0.1% |
  Subspace diag:                          3578.559     0.049   0.0% |
   calc_h_matrix:                         2563.982   627.390   2.3% ||
    Apply H:                              1936.592  1900.241   7.1% |--|
     HMM T:                                 36.351    36.351   0.1% |
   diagonalize:                            116.767   116.767   0.4% |
   rotate_psi:                             897.761   897.761   3.4% ||
  calc. matrices:                         8021.874  4068.000  15.2% |-----|
   Apply H:                               3953.874  3879.735  14.5% |-----|
    HMM T:                                  74.139    74.139   0.3% |
  diagonalize:                            2537.651  2537.651   9.5% |---|
  rotate_psi:                             1565.177  1565.177   5.9% |-|
 Density:                                 1723.039     0.010   0.0% |
  Atomic density matrices:                   4.151     4.151   0.0% |
  Mix:                                     645.041   645.041   2.4% ||
  Multipole moments:                         0.190     0.190   0.0% |
  Pseudo density:                         1073.647  1073.638   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              818.684     3.327   0.0% |
  Atomic:                                  137.499    92.080   0.3% |
   XC Correction:                           45.418    45.418   0.2% |
  Calculate atomic Hamiltonians:           517.040   517.040   1.9% ||
  Communicate:                               0.090     0.090   0.0% |
  Poisson:                                   1.836     1.836   0.0% |
  XC 3D grid:                              158.892   158.892   0.6% |
 Orthonormalize:                            79.872     0.004   0.0% |
  calc_s_matrix:                            13.610    13.610   0.1% |
  inverse-cholesky:                          2.596     2.596   0.0% |
  projections:                              45.065    45.065   0.2% |
  rotate_psi_s:                             18.597    18.597   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      98.752    98.752   0.4% |
-------------------------------------------------------------------
Total:                                             26744.293 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:36:07 2023
