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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 12:25:14 2023
Arch:   x86_64
Pid:    81497
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: -13198383.377742

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: 251.73 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:33:07  -237.103461
iter:   2 12:35:52  -221.828567  -1.29  -1.20
iter:   3 12:38:31  -232.118261  -1.39  -1.26
iter:   4 12:41:22  -209.440627  -1.23  -1.25
iter:   5 12:44:05  -197.937873  -0.71  -1.36
iter:   6 12:46:51  -190.975082  -1.77  -1.71
iter:   7 12:49:35  -185.977898  -2.00  -1.79
iter:   8 12:52:21  -184.148313  -2.31  -1.84
iter:   9 12:55:02  -185.264876  -2.16  -1.94
iter:  10 12:57:39  -182.847735  -2.37  -2.00
iter:  11 13:00:21  -182.686668  -3.15  -2.13
iter:  12 13:03:01  -182.503631c -3.10  -2.16
iter:  13 13:05:38  -182.354146c -3.09  -2.24
iter:  14 13:08:18  -182.325482c -3.01  -2.33
iter:  15 13:10:57  -182.526080c -3.41  -2.43
iter:  16 13:13:37  -182.232163c -3.61  -2.40
iter:  17 13:16:15  -182.196931c -4.00  -2.56
iter:  18 13:18:56  -182.181952c -3.92  -2.68
iter:  19 13:21:38  -182.171297c -4.24  -2.77
iter:  20 13:24:21  -182.157970c -4.51  -2.92
iter:  21 13:27:03  -182.175021c -4.37  -3.02
iter:  22 13:29:43  -182.153675c -4.70  -2.99
iter:  23 13:32:28  -182.148499c -4.71  -3.13
iter:  24 13:35:10  -182.144090c -5.07  -3.33
iter:  25 13:37:49  -182.146290c -5.45  -3.41
iter:  26 13:40:22  -182.144487c -5.96  -3.42
iter:  27 13:42:59  -182.145837c -5.82  -3.47
iter:  28 13:45:47  -182.144347c -5.52  -3.47
iter:  29 13:48:41  -182.145003c -5.70  -3.47
iter:  30 13:51:23  -182.143865c -6.17  -3.61
iter:  31 13:54:06  -182.145076c -6.42  -3.64
iter:  32 13:57:12  -182.144262c -6.42  -3.70
iter:  33 13:59:55  -182.144889c -6.66  -3.73
iter:  34 14:02:36  -182.144492c -6.58  -3.86
iter:  35 14:05:19  -182.145067c -6.61  -3.84
iter:  36 14:08:01  -182.144259c -6.48  -3.99
iter:  37 14:10:42  -182.144958c -6.61  -4.04c
iter:  38 14:13:23  -182.144369c -6.95  -4.20c
iter:  39 14:16:08  -182.144545c -7.26  -4.21c
iter:  40 14:18:50  -182.144408c -7.81c -4.35c

Converged after 40 iterations.

Dipole moment: (-29.386088, 0.021731, 0.083723) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -318.460414
Potential:      +44.888885
External:        +0.000000
XC:             +97.862139
Entropy (-ST):   -3.612380
Local:           -4.628829
--------------------------
Free energy:   -183.950597
Extrapolated:  -182.144408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50620    1.40396
  0   473     -0.49761    1.36742
  0   474     -0.48819    1.32599
  0   475     -0.46730    1.22967

  1   472     -0.45378    1.16473
  1   473     -0.44106    1.10231
  1   474     -0.42272    1.01097
  1   475     -0.41421    0.96842


Fermi level: -0.42053

No gap

Forces in eV/Ang:
  0 Pd   -0.02346   -0.09714    0.03643
  1 Au   -0.22336    0.00107   -0.44688
  2 Au    0.00332   -0.00454   -0.44221
  3 Pd    0.31108    0.01354    0.06098
  4 Pd   -0.28244   -0.16255    0.11484
  5 Pd    0.14086    0.07503    0.28781
  6 Pd    0.08971   -0.05774    0.34092
  7 Pd   -0.11796   -0.06072    0.41584
  8 Pd    0.05943    0.00454   -0.07289
  9 Pd    0.22411   -0.01492    0.05836
 10 Pd   -0.19436    0.05881    0.01733
 11 Pd   -0.30193    0.18977    0.47036
 12 Pd    0.07145    0.00504   -0.26911
 13 Pd   -0.04401   -0.04006   -0.12286
 14 Pd    0.02099   -0.14289   -0.23551
 15 Au    0.10842    0.15226   -0.42761
 16 Pd    0.19211   -0.04012   -0.07748
 17 Pd   -0.10365   -0.04009   -0.07627
 18 Pd   -0.28684    0.09669   -0.09348
 19 Pd   -0.03158    0.11772    0.38515
 20 Au   -0.31001    0.29450    0.28063
 21 Pd    0.08203    0.12316    0.05691
 22 Pd    0.03946   -0.09287    0.26958
 23 Pd   -0.02537   -0.11967    0.30765
 24 Pd    0.09584   -0.07328   -0.16413
 25 Pd    0.00912    0.02716    0.16842
 26 Pd    0.01378    0.00786   -0.07256
 27 Pd   -0.04010    0.03221   -0.10896
 28 Pd   -0.00597   -0.00338   -0.13976
 29 Pd    0.13018    0.01593   -0.09549
 30 Pd    0.08601   -0.04789   -0.24876
 31 Pd    0.02324    0.11193    0.02367
 32 Pd   -0.21505   -0.06072   -0.08163
 33 Au    0.00142    0.11770   -0.58883
 34 Pd    0.09244   -0.05294   -0.09462
 35 Pd    0.07703    0.04514    0.22013
 36 Pd    0.31405    0.00778    0.08879
 37 Au    0.13774   -0.23915    0.01153
 38 Pd   -0.35810    0.01845    0.07898
 39 Au   -0.04930   -0.07361    0.22010
 40 Pd    0.15749    0.20319    0.14344
 41 Pd    0.18642    0.11893   -0.17067
 42 Pd   -0.10526   -0.06820   -0.23166
 43 Au    0.09877   -0.00183    0.22693
 44 Pd    0.03680    0.00996   -0.06097
 45 Pd   -0.15741   -0.00519   -0.06701
 46 Pd   -0.00803    0.17973    0.04698
 47 Au    0.02391   -0.09033   -0.77792
 48 Au    0.22627    0.01295   -0.47043
 49 Pd    0.01578    0.01025   -0.00690
 50 Pd   -0.07983   -0.04421   -0.07875
 51 Au    0.00632   -0.16518    0.21664
 52 Pd   -0.19377   -0.06757    0.26995
 53 Pd   -0.05997    0.02586    0.26223
 54 Pd    0.40096    0.08510    0.38590
 55 Pd   -0.05096   -0.00654   -0.03052
 56 Pd   -0.17653   -0.10576    0.10512
 57 Pd    0.06352    0.00394   -0.00527
 58 Pd    0.06802   -0.19390   -0.05386
 59 Au    0.02255   -0.03561    0.43949
 60 Pd   -0.02869    0.03076   -0.17428
 61 Pd   -0.12289   -0.10317    0.03659
 62 Pd   -0.04127    0.11102   -0.09925

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

Positions:
   0 Pd     3.699926   -0.009714   10.003643    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.098700    2.457479    9.955312    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.540133   -0.000454    9.955779    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.989673    2.458726   10.006098    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.349085    3.260241   12.328316    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972651    0.826627   12.345613    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548772    3.270722   12.350925    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109240    0.813052   12.358416    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545744    1.638702   14.626376    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980976    4.094128   14.639501    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357894    1.644129   14.635398    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.765900    4.114597   14.680701    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222003    4.915248   16.923586    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791693    2.453366   16.938212    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960664    2.443083   16.926947    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.550642    4.929970    9.957239    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.977776    7.368104    9.992252    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.366965    4.910735    9.992373    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.767409    7.381785    9.990652    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.211701    8.203012   12.355347    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.765093    5.763318   12.344895    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385532    8.203556   12.322523    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.962511    5.724581   12.343791    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.374792    6.541025   14.664430    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.805678    9.003036   14.617253    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215770    6.555708   14.650507    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.635000    9.011150   14.626410    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373319    0.003221   16.939602    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633026    7.371779   16.936522    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.552818    0.001593   16.940949    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804695    7.367327   16.925621    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379653    0.011193   10.002367    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.774589    2.451300    9.991837    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864885    0.011770    9.941117    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292751    2.452078    9.990538    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.709975    3.281010   12.338846    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.314912    0.819902   12.325711    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.228632    3.252581   12.317986    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.760284    0.820969   12.324730    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.209928    1.630887   14.655675    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.649371    4.115939   14.648009    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.720914    1.650141   14.616598    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.110510    4.088800   14.610499    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.549677    4.914561   16.973190    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.124717    2.458368   16.944401    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.686531    4.914225   16.943796    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.282704    2.475345   16.955195    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.217250    4.905711    9.922208    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.656249    7.373411    9.952957    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703850    4.915769    9.999310    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.113053    7.367695    9.992125    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.540432    8.174722   12.338497    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.101659    5.727111   12.343827    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046390    8.193826   12.343056    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.673719    5.742378   12.355423    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047291    6.552338   14.630614    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.453498    8.999788   14.644177    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546153    6.553386   14.633138    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965367    8.990974   14.628279    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.704526   -0.003561   16.994447    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955696    7.375192   16.933069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.852454   -0.010317   16.954156    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.116909    7.383218   16.940573    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:23:15  -203.387447  -1.42
iter:   2 14:25:57  -246.053633  -1.01  -1.67
iter:   3 14:28:41  -187.822413  -1.73  -1.45
iter:   4 14:31:27  -183.339711  -2.31  -2.03
iter:   5 14:34:12  -182.791908  -2.92  -2.34
iter:   6 14:36:57  -182.666844  -3.20  -2.48
iter:   7 14:39:43  -182.593546c -3.75  -2.53
iter:   8 14:42:28  -182.533823c -3.61  -2.62
iter:   9 14:45:14  -182.476400c -3.67  -2.73
iter:  10 14:47:58  -182.471852c -4.32  -2.99
iter:  11 14:50:42  -182.467261c -4.83  -3.06
iter:  12 14:53:26  -182.466673c -4.99  -3.12
iter:  13 14:56:10  -182.469014c -4.65  -3.18
iter:  14 14:58:52  -182.474415c -4.87  -3.14
iter:  15 15:01:39  -182.462005c -5.01  -3.21
iter:  16 15:04:22  -182.461426c -5.64  -3.38
iter:  17 15:07:05  -182.461105c -5.69  -3.45
iter:  18 15:09:47  -182.460743c -5.56  -3.48
iter:  19 15:12:31  -182.460071c -5.61  -3.63
iter:  20 15:15:16  -182.465449c -5.52  -3.59
iter:  21 15:18:04  -182.460075c -5.85  -3.52
iter:  22 15:20:52  -182.460061c -6.32  -3.83
iter:  23 15:23:37  -182.460125c -6.44  -3.90
iter:  24 15:26:23  -182.460312c -6.49  -3.96
iter:  25 15:29:08  -182.460109c -6.74  -4.02c
iter:  26 15:31:57  -182.461296c -6.52  -4.06c
iter:  27 15:34:43  -182.460052c -6.68  -3.96
iter:  28 15:37:28  -182.460296c -6.92  -4.08c
iter:  29 15:40:15  -182.460526c -7.01  -4.24c
iter:  30 15:42:57  -182.460658c -7.41c -4.33c

Converged after 30 iterations.

Dipole moment: (-29.469534, -0.726841, 0.100543) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -329.212931
Potential:      +53.607377
External:        +0.000000
XC:             +99.544551
Entropy (-ST):   -3.608584
Local:           -4.595364
--------------------------
Free energy:   -184.264950
Extrapolated:  -182.460658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50720    1.39101
  0   473     -0.49834    1.35284
  0   474     -0.48888    1.31076
  0   475     -0.47426    1.24330

  1   472     -0.45631    1.15720
  1   473     -0.44461    1.09970
  1   474     -0.43050    1.02947
  1   475     -0.41705    0.96225


Fermi level: -0.42460

No gap

Forces in eV/Ang:
  0 Pd    0.00557   -0.01934    0.04974
  1 Au    0.03891    0.00227   -0.10727
  2 Au    0.00387    0.02638   -0.08493
  3 Pd    0.00464    0.00616    0.09193
  4 Pd    0.03853    0.04232    0.08934
  5 Pd   -0.10496   -0.05653    0.00650
  6 Pd   -0.04963   -0.01250   -0.06209
  7 Pd    0.10809    0.03931   -0.03489
  8 Pd    0.01135   -0.00359    0.03451
  9 Pd    0.01398    0.04039    0.17581
 10 Pd   -0.02198    0.01344    0.04272
 11 Pd   -0.09202    0.06034    0.17544
 12 Pd    0.02002    0.00457   -0.10381
 13 Pd   -0.05408   -0.03185   -0.02602
 14 Pd   -0.00808   -0.06453   -0.13705
 15 Au    0.00587   -0.00315   -0.09642
 16 Pd    0.03011    0.01589    0.04926
 17 Pd    0.02533   -0.01437    0.04431
 18 Pd   -0.01092   -0.00242    0.01133
 19 Pd    0.09430    0.04323   -0.06863
 20 Au    0.14327   -0.11865   -0.03578
 21 Pd   -0.03166    0.04455    0.04409
 22 Pd   -0.08949   -0.06500    0.07120
 23 Pd   -0.03540   -0.03845    0.25817
 24 Pd   -0.03487   -0.00960    0.11575
 25 Pd    0.00742   -0.00692    0.03101
 26 Pd    0.00092    0.00932    0.03179
 27 Pd   -0.03359    0.00865   -0.06663
 28 Pd    0.03102    0.02510   -0.09341
 29 Pd    0.04332   -0.00339   -0.11469
 30 Pd    0.04319    0.00850   -0.14549
 31 Pd   -0.00484    0.00982    0.06388
 32 Pd   -0.04522    0.02123    0.00372
 33 Au   -0.00196   -0.00802   -0.16384
 34 Pd    0.01089   -0.01747   -0.02915
 35 Pd    0.07852   -0.00686   -0.04584
 36 Pd   -0.01746   -0.07672   -0.00487
 37 Au   -0.08686    0.13913   -0.00911
 38 Pd    0.00003   -0.07212    0.02378
 39 Au    0.01120   -0.02051    0.02593
 40 Pd   -0.04846    0.01120    0.02497
 41 Pd    0.01551   -0.03005    0.14350
 42 Pd    0.09287    0.03637    0.06927
 43 Au   -0.00266   -0.01672    0.03971
 44 Pd    0.01673    0.01796   -0.09329
 45 Pd    0.01924    0.02711   -0.03607
 46 Pd    0.02871    0.04348    0.00422
 47 Au   -0.04477    0.02769   -0.18609
 48 Au   -0.03430   -0.00396   -0.11986
 49 Pd    0.00529   -0.00486    0.06390
 50 Pd    0.03538    0.02623    0.07305
 51 Au   -0.02333    0.07581   -0.14705
 52 Pd    0.05797   -0.04516    0.00627
 53 Pd   -0.05320    0.01492    0.00918
 54 Pd   -0.08432    0.02878   -0.02559
 55 Pd    0.03632    0.03448    0.11744
 56 Pd   -0.06186   -0.01646    0.04831
 57 Pd   -0.01439   -0.12660    0.10621
 58 Pd    0.09874   -0.00580    0.06419
 59 Au    0.00956    0.02217    0.14262
 60 Pd   -0.02824    0.03485   -0.07619
 61 Pd   -0.03013   -0.05896    0.02407
 62 Pd   -0.04653    0.00089   -0.07192

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

Positions:
   0 Pd     3.700197   -0.013258   10.009647    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.099728    2.457744    9.936995    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.540607    0.002384    9.939989    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.994716    2.459601   10.017104    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.349210    3.262531   12.339822    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963153    0.821500   12.350522    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544617    3.268505   12.349059    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119417    0.816494   12.360635    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547859    1.638373   14.629112    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985780    4.098356   14.659700    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352643    1.646466   14.640352    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.751374    4.124003   14.706862    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225248    4.915825   16.908241    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785100    2.449277   16.933559    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960080    2.433899   16.908433    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.552868    4.931843    9.940397    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.983889    7.369268    9.996543    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.368242    4.908569    9.996138    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.762029    7.382928    9.990537    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.221619    8.209485   12.353406    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.776343    5.754552   12.345047    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.383244    8.210253   12.328205    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.953237    5.716074   12.355554    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.370526    6.535050   14.697326    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803237    9.000913   14.627600    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216719    6.555342   14.656374    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.635302    9.012290   14.628851    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.369038    0.004642   16.930682    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636352    7.374492   16.924206    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.559483    0.001452   16.926935    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.810701    7.367565   16.905986    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379459    0.013905   10.009742    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.766480    2.452752    9.991057    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864690    0.012602    9.914507    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.295297    2.449385    9.985951    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.719739    3.280913   12.337008    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.317566    0.811573   12.326468    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.221080    3.264409   12.317151    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.755070    0.813301   12.328498    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.210442    1.627557   14.661735    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.646333    4.120132   14.652847    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.725337    1.648566   14.629904    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119197    4.091809   14.614747    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.550824    4.912695   16.980866    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.127094    2.460490   16.933245    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.686355    4.917134   16.938850    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.285746    2.482748   16.956345    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.212671    4.907442    9.890395    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.655771    7.373164    9.932912    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704662    4.915384   10.006242    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.115783    7.369937    9.999017    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.537957    8.180658   12.325471    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.105215    5.721157   12.348451    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.039661    8.195845   12.347887    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.670281    5.746784   12.358229    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.050546    6.556037   14.643094    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.444118    8.996435   14.651025    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.545495    6.539511   14.644750    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.977224    8.987511   14.634558    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.705908   -0.001640   17.016546    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.952169    7.379476   16.922145    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.847347   -0.018308   16.957339    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.111187    7.384933   16.931212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:47:01  -186.626767  -2.21
iter:   2 15:49:46  -206.036144  -1.63  -2.01
iter:   3 15:52:31  -183.876134  -2.25  -1.69
iter:   4 15:55:16  -182.648488  -2.90  -2.34
iter:   5 15:58:00  -182.558297  -3.64  -2.79
iter:   6 16:00:44  -182.543559c -3.95  -2.94
iter:   7 16:03:30  -182.526995c -4.67  -2.96
iter:   8 16:06:17  -182.520416c -4.36  -3.13
iter:   9 16:09:03  -182.516237c -4.76  -3.27
iter:  10 16:11:49  -182.515246c -5.31  -3.44
iter:  11 16:14:30  -182.514213c -5.45  -3.53
iter:  12 16:17:14  -182.517658c -5.58  -3.62
iter:  13 16:19:58  -182.513803c -5.40  -3.55
iter:  14 16:22:42  -182.513940c -6.09  -3.60
iter:  15 16:25:24  -182.513701c -6.33  -3.83
iter:  16 16:28:07  -182.513491c -6.41  -3.77
iter:  17 16:30:49  -182.513403c -6.16  -3.87
iter:  18 16:33:30  -182.514049c -6.21  -4.01c
iter:  19 16:36:18  -182.513352c -6.78  -4.20c
iter:  20 16:39:03  -182.513762c -6.84  -4.20c
iter:  21 16:41:47  -182.513508c -7.27  -4.44c
iter:  22 16:44:32  -182.513538c -7.51c -4.45c

Converged after 22 iterations.

Dipole moment: (-29.697348, -1.026231, 0.113698) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -328.601057
Potential:      +52.840773
External:        +0.000000
XC:             +99.721401
Entropy (-ST):   -3.605714
Local:           -4.671799
--------------------------
Free energy:   -184.316395
Extrapolated:  -182.513538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50991    1.38553
  0   473     -0.49989    1.34206
  0   474     -0.49277    1.31027
  0   475     -0.48019    1.25233

  1   472     -0.45996    1.15553
  1   473     -0.44899    1.10158
  1   474     -0.43499    1.03194
  1   475     -0.42128    0.96339


Fermi level: -0.42861

No gap

Forces in eV/Ang:
  0 Pd    0.01917    0.01781    0.02206
  1 Au    0.04919   -0.00141   -0.06159
  2 Au    0.00095    0.00963   -0.04782
  3 Pd   -0.05171    0.00752    0.06598
  4 Pd    0.03916    0.03127    0.08872
  5 Pd   -0.05900   -0.00730   -0.03887
  6 Pd   -0.00894    0.00732   -0.08204
  7 Pd    0.05199    0.02292   -0.06594
  8 Pd   -0.02567    0.01318   -0.02624
  9 Pd   -0.03028    0.01761    0.09201
 10 Pd    0.05067   -0.00460   -0.05786
 11 Pd   -0.02019    0.00168    0.04749
 12 Pd    0.00541   -0.00066    0.02292
 13 Pd   -0.01553   -0.02518    0.02808
 14 Pd   -0.02351   -0.01077    0.00146
 15 Au    0.00249   -0.00907   -0.03718
 16 Pd   -0.00380   -0.00496    0.03869
 17 Pd    0.01994    0.01024    0.05797
 18 Pd    0.04291   -0.01760    0.04020
 19 Pd   -0.00225   -0.02324   -0.10467
 20 Au    0.02969    0.00511   -0.00091
 21 Pd    0.03494   -0.09195    0.07069
 22 Pd   -0.00300   -0.00289    0.03606
 23 Pd    0.00151   -0.05279    0.02839
 24 Pd   -0.02875    0.01809    0.02675
 25 Pd   -0.00068    0.01147   -0.11015
 26 Pd   -0.02724   -0.00357   -0.02076
 27 Pd   -0.00539   -0.00324    0.01999
 28 Pd    0.01335    0.02298    0.00696
 29 Pd   -0.01697   -0.01120   -0.02526
 30 Pd    0.02710    0.02720    0.00717
 31 Pd   -0.00932   -0.01718    0.03545
 32 Pd    0.02847    0.01758    0.02631
 33 Au   -0.00711    0.01168   -0.08623
 34 Pd   -0.02838    0.00800    0.02160
 35 Pd   -0.02297   -0.04314   -0.02628
 36 Pd   -0.08027    0.04059   -0.00011
 37 Au   -0.00959    0.02757   -0.00343
 38 Pd    0.07312    0.00247    0.01219
 39 Au    0.01849    0.00757   -0.06271
 40 Pd   -0.02614   -0.05460   -0.08902
 41 Pd   -0.02754   -0.03007    0.06548
 42 Pd    0.04541    0.00608    0.04680
 43 Au   -0.01050   -0.01243    0.08361
 44 Pd    0.01252    0.00916   -0.02210
 45 Pd    0.04504    0.01116    0.01661
 46 Pd    0.00562   -0.00620    0.01512
 47 Au   -0.01093    0.01131   -0.08802
 48 Au   -0.03604   -0.00818   -0.04892
 49 Pd   -0.01451    0.00954    0.04447
 50 Pd    0.01222    0.01271    0.04985
 51 Au   -0.01305    0.02801   -0.00013
 52 Pd    0.04374    0.01706   -0.02134
 53 Pd   -0.01400   -0.04501   -0.04149
 54 Pd   -0.07335    0.00797   -0.08377
 55 Pd    0.02295   -0.01601   -0.01615
 56 Pd    0.06444   -0.00049   -0.04973
 57 Pd   -0.02186    0.00395   -0.01594
 58 Pd   -0.00751    0.02003    0.01720
 59 Au   -0.00050    0.02271    0.10781
 60 Pd   -0.03374    0.03521    0.03728
 61 Pd    0.00597   -0.01078    0.01473
 62 Pd   -0.01107   -0.02119    0.01595

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

Positions:
   0 Pd     3.702523   -0.012573   10.014304    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.105029    2.457654    9.921917    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.540879    0.004385    9.927372    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.991312    2.460847   10.028751    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352735    3.266289   12.354663    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953753    0.819437   12.348547    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542710    3.268478   12.340024    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128262    0.820043   12.355138    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545608    1.639916   14.626356    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984530    4.101700   14.677252    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356404    1.646867   14.634791    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.743183    4.127880   14.722638    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227208    4.915939   16.905257    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781036    2.444785   16.935056    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.957117    2.429190   16.902032    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.554340    4.931995    9.928844    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.986131    7.368816   10.002204    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.370584    4.908999   10.004016    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.764365    7.381556    9.995005    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224129    8.209096   12.341776    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.781866    5.753965   12.346294    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.387243    8.201514   12.338836    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.950310    5.712768   12.364726    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369331    6.526237   14.711985    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.799431    9.002164   14.633179    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216959    6.556771   14.645366    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632109    9.012225   14.626683    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.366922    0.004816   16.929988    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.638949    7.378102   16.920763    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.559978    0.000109   16.919239    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.816210    7.370752   16.899893    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378365    0.013120   10.016390    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.766572    2.455056    9.993676    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.863765    0.014834    9.893284    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292996    2.449322    9.986805    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.720166    3.275796   12.334267    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.309960    0.814131   12.327094    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.218313    3.270174   12.316536    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.760833    0.811423   12.331479    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.212636    1.627158   14.656855    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642960    4.115616   14.644014    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.724135    1.644964   14.641086    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.126852    4.093127   14.620668    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.550335    4.910607   16.994471    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129508    2.462289   16.926944    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.691099    4.919340   16.939113    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.287299    2.485018   16.958762    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.210085    4.908920    9.866527    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.652262    7.372146    9.918769    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703194    4.916491   10.013723    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117718    7.371954   10.006811    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.535650    8.185081   12.322615    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.110733    5.721174   12.348461    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.035669    8.191033   12.345447    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.662131    5.749466   12.350574    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054089    6.555135   14.644659    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.448433    8.994888   14.647434    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.542912    6.535910   14.646202    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.980128    8.988039   14.638277    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.706360    0.001551   17.038386    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.946847    7.385213   16.922676    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.845995   -0.022480   16.960262    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.107942    7.383357   16.929938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:48:30  -182.966410  -2.71
iter:   2 16:51:13  -186.110973  -2.62  -2.51
iter:   3 16:53:55  -182.620145  -3.00  -2.05
iter:   4 16:56:37  -182.550497  -3.98  -2.90
iter:   5 16:59:20  -182.547075c -4.61  -3.22
iter:   6 17:02:00  -182.542633c -5.02  -3.27
iter:   7 17:04:43  -182.540540c -5.08  -3.38
iter:   8 17:07:25  -182.539327c -5.19  -3.51
iter:   9 17:10:06  -182.540352c -5.75  -3.65
iter:  10 17:12:44  -182.538618c -5.73  -3.69
iter:  11 17:15:28  -182.539687c -5.86  -3.68
iter:  12 17:18:11  -182.538749c -6.15  -3.87
iter:  13 17:20:51  -182.538466c -6.23  -3.91
iter:  14 17:23:31  -182.538515c -6.58  -4.01c
iter:  15 17:26:13  -182.538680c -6.80  -4.06c
iter:  16 17:28:54  -182.538318c -6.97  -4.17c
iter:  17 17:31:36  -182.538798c -6.77  -4.14c
iter:  18 17:34:13  -182.538457c -6.99  -4.30c
iter:  19 17:36:57  -182.538440c -7.36  -4.41c
iter:  20 17:39:38  -182.538490c -7.52c -4.51c

Converged after 20 iterations.

Dipole moment: (-30.597941, -1.103077, 0.116270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -330.563203
Potential:      +54.454482
External:        +0.000000
XC:            +100.033023
Entropy (-ST):   -3.599045
Local:           -4.663269
--------------------------
Free energy:   -184.338013
Extrapolated:  -182.538490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51147    1.38229
  0   473     -0.50183    1.34037
  0   474     -0.49527    1.31108
  0   475     -0.48304    1.25483

  1   472     -0.46186    1.15346
  1   473     -0.45141    1.10206
  1   474     -0.43729    1.03181
  1   475     -0.42392    0.96497


Fermi level: -0.43092

No gap

Forces in eV/Ang:
  0 Pd    0.00700    0.01277    0.04358
  1 Au   -0.00784    0.01208   -0.03184
  2 Au    0.00464   -0.01046   -0.03754
  3 Pd   -0.00673    0.00882    0.04510
  4 Pd    0.00791    0.00913    0.05121
  5 Pd    0.02464    0.00477   -0.02627
  6 Pd    0.00177    0.03719   -0.02543
  7 Pd   -0.04387   -0.01086   -0.03798
  8 Pd   -0.00847    0.01608   -0.05366
  9 Pd   -0.04811   -0.00888    0.03503
 10 Pd    0.02412   -0.03646   -0.03862
 11 Pd    0.02301   -0.02074    0.01051
 12 Pd    0.02941    0.00937    0.02154
 13 Pd    0.01134   -0.03482    0.02006
 14 Pd   -0.01191   -0.01034    0.04066
 15 Au    0.00213    0.00920   -0.00053
 16 Pd   -0.00340    0.00258    0.04978
 17 Pd    0.00077    0.00309    0.06350
 18 Pd    0.02579    0.00081    0.02537
 19 Pd   -0.02819    0.00231   -0.07499
 20 Au   -0.02469   -0.00931   -0.00222
 21 Pd    0.00313   -0.03148    0.05232
 22 Pd    0.01917    0.00643    0.01143
 23 Pd   -0.00286   -0.01072   -0.01412
 24 Pd   -0.02879    0.02420   -0.02418
 25 Pd    0.01872    0.01090   -0.05928
 26 Pd   -0.00052   -0.00111   -0.05166
 27 Pd    0.01267   -0.00391    0.00646
 28 Pd   -0.00113   -0.00023    0.00388
 29 Pd   -0.02958   -0.00091    0.00852
 30 Pd    0.01821    0.02428    0.03816
 31 Pd   -0.00605   -0.00688    0.02770
 32 Pd    0.01317    0.00591    0.04029
 33 Au    0.00156    0.00210   -0.02084
 34 Pd   -0.00365    0.01509    0.02348
 35 Pd   -0.00900   -0.02739   -0.00379
 36 Pd   -0.00746    0.00156   -0.02120
 37 Au   -0.00332    0.02288   -0.03207
 38 Pd    0.02026    0.01552   -0.04057
 39 Au    0.00200    0.01986    0.01603
 40 Pd    0.01579   -0.02027   -0.04679
 41 Pd   -0.01609   -0.02917   -0.00557
 42 Pd   -0.00436   -0.01035   -0.01182
 43 Au   -0.00251    0.01757    0.07739
 44 Pd    0.00375   -0.00341    0.02554
 45 Pd    0.00907   -0.00699    0.00278
 46 Pd   -0.01357   -0.00847    0.00235
 47 Au    0.00121   -0.00950   -0.03271
 48 Au   -0.00445    0.00082   -0.02800
 49 Pd   -0.00753    0.00137    0.02548
 50 Pd   -0.00946   -0.00015    0.02007
 51 Au    0.03871    0.01590    0.01295
 52 Pd   -0.00131   -0.00887   -0.01620
 53 Pd   -0.00685   -0.02628   -0.03120
 54 Pd   -0.00114   -0.01731   -0.08093
 55 Pd   -0.01741   -0.03789   -0.06381
 56 Pd    0.03644    0.00319   -0.02820
 57 Pd   -0.00390    0.03579    0.00061
 58 Pd   -0.00731    0.00943    0.01510
 59 Au   -0.00749    0.00607    0.06063
 60 Pd   -0.02695    0.02307    0.05581
 61 Pd    0.00585    0.02352   -0.00467
 62 Pd    0.00876   -0.01174    0.03019

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

Positions:
   0 Pd     3.704584   -0.011054   10.024005    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.106197    2.459505    9.907341    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541787    0.004170    9.913427    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.989901    2.462867   10.042510    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355398    3.269657   12.370745    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951801    0.818308   12.344721    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541382    3.273680   12.332119    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127203    0.820516   12.347568    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543825    1.642920   14.617626    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977660    4.102545   14.693697    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360560    1.641952   14.627646    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.740484    4.128162   14.735809    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233113    4.917522   16.904285    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779804    2.436862   16.937794    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.953989    2.423892   16.901951    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.555700    4.933823    9.920748    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.987730    7.369255   10.012916    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.371906    4.909215   10.017609    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.768170    7.381347   10.000651    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.222828    8.210569   12.325270    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.782588    5.750572   12.346489    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.388888    8.194508   12.352226    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.950199    5.710721   12.372511    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.367567    6.519850   14.722298    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.793028    9.005929   14.633820    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.220089    6.558933   14.633049    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630795    9.012256   14.618438    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.367141    0.004573   16.928924    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.640490    7.380070   16.917518    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.557002   -0.000603   16.914637    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.822400    7.375783   16.899336    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376963    0.012292   10.024757    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.767008    2.457178   10.000709    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.863588    0.016223    9.876244    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292010    2.451058    9.989813    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.720903    3.269537   12.332210    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.306260    0.813758   12.324275    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.215188    3.278337   12.311249    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.765224    0.811501   12.327269    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.213933    1.629355   14.658506    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.643386    4.111529   14.634275    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.722074    1.638756   14.647414    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.131018    4.092685   14.622121    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.549980    4.912060   17.013268    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131527    2.462921   16.926060    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694370    4.919749   16.938664    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.286471    2.486115   16.960327    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.208313    4.908421    9.845582    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.650064    7.371808    9.904814    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701615    4.917071   10.022004    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117608    7.373195   10.014389    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.540106    8.190471   12.320841    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113480    5.718657   12.346914    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.031676    8.185486   12.340669    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.657963    5.748795   12.335719    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053527    6.549743   14.638069    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.453867    8.994082   14.643045    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541141    6.537141   14.649183    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.982542    8.989004   14.643325    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.705679    0.004150   17.060832    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.939895    7.391895   16.929213    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.845326   -0.022181   16.961368    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.106824    7.381271   16.932156    ( 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 17:43:35  -182.673375  -2.73
iter:   2 17:46:17  -183.542367  -3.11  -2.74
iter:   3 17:48:59  -182.576434  -3.51  -2.34
iter:   4 17:51:40  -182.556743  -4.31  -3.06
iter:   5 17:54:18  -182.555447c -4.81  -3.29
iter:   6 17:56:57  -182.553895c -4.93  -3.38
iter:   7 17:59:43  -182.553262c -5.04  -3.50
iter:   8 18:02:25  -182.554734c -5.47  -3.64
iter:   9 18:05:07  -182.553091c -5.67  -3.68
iter:  10 18:07:50  -182.553004c -5.76  -3.64
iter:  11 18:10:31  -182.553373c -5.94  -3.89
iter:  12 18:13:11  -182.552897c -6.23  -3.97
iter:  13 18:15:52  -182.552763c -6.62  -4.07c
iter:  14 18:18:37  -182.553037c -6.75  -4.13c
iter:  15 18:21:19  -182.552317c -6.66  -4.13c
iter:  16 18:24:00  -182.552599c -6.81  -4.15c
iter:  17 18:26:41  -182.552663c -7.17  -4.36c
iter:  18 18:29:22  -182.552556c -7.32  -4.42c
iter:  19 18:32:01  -182.552534c -7.45c -4.52c

Converged after 19 iterations.

Dipole moment: (-31.524441, -1.270338, 0.115881) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -331.764527
Potential:      +55.403427
External:        +0.000000
XC:            +100.269801
Entropy (-ST):   -3.591778
Local:           -4.665346
--------------------------
Free energy:   -184.348424
Extrapolated:  -182.552534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51259    1.37770
  0   473     -0.50446    1.34229
  0   474     -0.49704    1.30915
  0   475     -0.48596    1.25822

  1   472     -0.46316    1.14909
  1   473     -0.45338    1.10096
  1   474     -0.43966    1.03271
  1   475     -0.42625    0.96566


Fermi level: -0.43312

No gap

Forces in eV/Ang:
  0 Pd   -0.00503   -0.00238    0.02331
  1 Au   -0.01439    0.00880   -0.00103
  2 Au    0.00096    0.01253   -0.02072
  3 Pd    0.01114    0.00868    0.01175
  4 Pd   -0.02499   -0.01319    0.02502
  5 Pd    0.03297    0.01554   -0.01475
  6 Pd    0.00487    0.02054    0.01218
  7 Pd   -0.04377   -0.01165   -0.01370
  8 Pd    0.00468   -0.00081   -0.03856
  9 Pd   -0.02494   -0.02191   -0.00452
 10 Pd   -0.01127   -0.02945    0.01768
 11 Pd    0.03341   -0.02014   -0.01781
 12 Pd    0.03524    0.01626    0.00285
 13 Pd    0.01150   -0.01696    0.02181
 14 Pd    0.00163   -0.01541    0.03351
 15 Au   -0.00000    0.01719    0.02199
 16 Pd    0.00234    0.00735    0.03270
 17 Pd   -0.01250   -0.00139    0.03436
 18 Pd   -0.00445    0.00208    0.00343
 19 Pd   -0.03471    0.00756   -0.01497
 20 Au   -0.02629    0.01349    0.02244
 21 Pd   -0.00294   -0.00434    0.01469
 22 Pd    0.00666    0.01351    0.01355
 23 Pd    0.00893    0.01407   -0.01568
 24 Pd    0.01467    0.00782   -0.02498
 25 Pd    0.00176    0.01137   -0.01152
 26 Pd   -0.00042   -0.00467   -0.03650
 27 Pd    0.00681   -0.01970   -0.01591
 28 Pd    0.00280   -0.00627   -0.01944
 29 Pd   -0.01643    0.00762   -0.00063
 30 Pd    0.00360    0.01258    0.02381
 31 Pd    0.00467   -0.00235   -0.01025
 32 Pd   -0.00056   -0.00447    0.01885
 33 Au    0.00540   -0.00403    0.01950
 34 Pd    0.00488    0.00601    0.00443
 35 Pd   -0.00413   -0.01512    0.01157
 36 Pd   -0.00182    0.01108    0.00422
 37 Au    0.01959   -0.02612    0.00383
 38 Pd    0.01504    0.01545   -0.02785
 39 Au   -0.00307    0.02068   -0.01860
 40 Pd    0.02715    0.00446   -0.00642
 41 Pd   -0.00238   -0.00828   -0.03083
 42 Pd   -0.02799   -0.01696   -0.01388
 43 Au   -0.00607    0.02020    0.03082
 44 Pd   -0.00575   -0.00953    0.02893
 45 Pd   -0.01092   -0.01588   -0.01692
 46 Pd   -0.00728   -0.00206    0.00377
 47 Au    0.00229   -0.00635   -0.00072
 48 Au    0.01552   -0.00229   -0.02077
 49 Pd    0.00517   -0.00231   -0.02128
 50 Pd   -0.00977   -0.00401   -0.00593
 51 Au    0.00932   -0.01399    0.03077
 52 Pd   -0.00661    0.00660   -0.00153
 53 Pd    0.02561   -0.00935   -0.01015
 54 Pd    0.02081   -0.01847   -0.04716
 55 Pd   -0.02136   -0.01784   -0.05087
 56 Pd    0.00055   -0.01130   -0.01306
 57 Pd   -0.00256    0.03360    0.01384
 58 Pd   -0.01934    0.00649    0.02879
 59 Au   -0.00921   -0.00501    0.00734
 60 Pd    0.00244    0.00965    0.05047
 61 Pd    0.00437    0.02734   -0.00089
 62 Pd   -0.00236    0.00604    0.01384

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

Positions:
   0 Pd     3.704666   -0.010957   10.029554    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.105731    2.460974    9.902765    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.542127    0.006119    9.906856    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990237    2.464515   10.048359    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353720    3.269498   12.379019    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953776    0.819438   12.341512    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541143    3.277286   12.330316    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123205    0.819832   12.342978    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543796    1.643534   14.611025    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972800    4.100533   14.699116    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.360504    1.637308   14.628111    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.743220    4.126150   14.738120    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238955    4.919926   16.903951    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780338    2.432573   16.941312    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.953189    2.420237   16.905072    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.556006    4.936148    9.920771    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.988481    7.370361   10.020134    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.371112    4.909111   10.025813    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.768939    7.381260   10.002866    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.218985    8.211820   12.317989    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.781210    5.750563   12.348963    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.389019    8.191657   12.358018    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.950157    5.711465   12.376782    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.368091    6.519372   14.724878    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792942    9.007833   14.632251    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.220949    6.560887   14.627886    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630097    9.011693   14.612247    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.367679    0.002028   16.926416    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641617    7.380203   16.913726    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.554449    0.000037   16.912314    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.824775    7.378821   16.901139    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377111    0.011635   10.026097    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.767098    2.457473   10.004875    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.864122    0.016026    9.873003    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292100    2.452125    9.991023    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.720862    3.265726   12.332429    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.303887    0.815006   12.324218    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.216134    3.278265   12.310622    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.769165    0.812864   12.323297    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214173    1.632358   14.655665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.646056    4.110567   14.630509    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.721059    1.635787   14.646980    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.129765    4.090878   14.622018    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.548926    4.914577   17.022221    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131492    2.462116   16.928439    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694475    4.918208   16.936354    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.285734    2.486299   16.961346    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.207698    4.907967    9.838864    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.650720    7.371292    9.897908    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701812    4.916977   10.022060    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.116868    7.373354   10.016467    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.541716    8.190842   12.323033    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.114386    5.718898   12.346083    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.033540    8.182721   12.337866    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.657862    5.746661   12.325328    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051378    6.546541   14.631182    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.455394    8.992365   14.640229    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.540008    6.540569   14.652240    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.981282    8.990322   14.648803    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.704448    0.004541   17.068684    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.938170    7.395198   16.936797    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.845616   -0.019291   16.961884    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.105739    7.381315   16.933951    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:35:56  -182.669375  -3.22
iter:   2 18:38:37  -184.006193  -3.05  -2.74
iter:   3 18:41:21  -182.570899  -3.48  -2.26
iter:   4 18:44:03  -182.558758  -4.47  -3.27
iter:   5 18:46:44  -182.558341c -5.18  -3.51
iter:   6 18:49:26  -182.558197c -5.57  -3.56
iter:   7 18:52:09  -182.557821c -5.49  -3.66
iter:   8 18:54:51  -182.557981c -5.80  -3.86
iter:   9 18:57:31  -182.557499c -6.24  -4.00
iter:  10 19:00:16  -182.558795c -6.27  -4.05c
iter:  11 19:03:01  -182.557454c -6.44  -3.92
iter:  12 19:05:42  -182.557656c -6.61  -4.14c
iter:  13 19:08:23  -182.557633c -6.84  -4.25c
iter:  14 19:11:07  -182.557659c -7.16  -4.31c
iter:  15 19:13:48  -182.557480c -7.33  -4.36c
iter:  16 19:16:28  -182.557622c -7.28  -4.51c
iter:  17 19:19:11  -182.557257c -7.00  -4.51c
iter:  18 19:21:52  -182.557443c -7.63c -4.50c

Converged after 18 iterations.

Dipole moment: (-31.691508, -1.350562, 0.114813) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -331.955478
Potential:      +55.535738
External:        +0.000000
XC:            +100.323543
Entropy (-ST):   -3.588966
Local:           -4.666763
--------------------------
Free energy:   -184.351926
Extrapolated:  -182.557443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51268    1.37544
  0   473     -0.50537    1.34365
  0   474     -0.49741    1.30808
  0   475     -0.48635    1.25720

  1   472     -0.46322    1.14643
  1   473     -0.45383    1.10017
  1   474     -0.44025    1.03259
  1   475     -0.42659    0.96436


Fermi level: -0.43373

No gap

Forces in eV/Ang:
  0 Pd   -0.00683   -0.00522   -0.00013
  1 Au   -0.00773    0.00758    0.00891
  2 Au    0.00306    0.00793   -0.01036
  3 Pd    0.00822    0.00867   -0.01052
  4 Pd   -0.01283   -0.01226    0.00248
  5 Pd    0.02178   -0.00110   -0.00834
  6 Pd   -0.00337    0.00279    0.02322
  7 Pd   -0.01506   -0.00797    0.00452
  8 Pd    0.00084   -0.00746   -0.00563
  9 Pd    0.00129   -0.00582   -0.01450
 10 Pd   -0.00963   -0.00942    0.03312
 11 Pd    0.01610   -0.01050   -0.02332
 12 Pd    0.01704    0.01224   -0.01110
 13 Pd    0.01266    0.00004    0.00539
 14 Pd   -0.00031   -0.00385    0.01883
 15 Au   -0.00191    0.01186    0.02634
 16 Pd   -0.00088    0.00433    0.01549
 17 Pd   -0.00819   -0.00123    0.01754
 18 Pd   -0.00604    0.00189   -0.00801
 19 Pd   -0.00097    0.00756    0.00751
 20 Au   -0.00800   -0.00317    0.01756
 21 Pd   -0.01787    0.01965    0.00103
 22 Pd   -0.00029    0.00964    0.01981
 23 Pd   -0.00161    0.01628   -0.00189
 24 Pd    0.01852   -0.00304   -0.01363
 25 Pd   -0.00475    0.00102    0.00963
 26 Pd    0.00003   -0.00763   -0.02184
 27 Pd    0.00056   -0.02353   -0.01639
 28 Pd    0.00351   -0.00291   -0.02481
 29 Pd   -0.00402    0.00521   -0.00808
 30 Pd   -0.00487    0.00235    0.00891
 31 Pd    0.00472   -0.00484   -0.02808
 32 Pd    0.00044   -0.00160    0.00603
 33 Au    0.00506   -0.00407    0.03078
 34 Pd    0.00399   -0.00143   -0.00807
 35 Pd    0.00577    0.01031    0.00131
 36 Pd    0.00977   -0.01520    0.01459
 37 Au    0.00521    0.00014   -0.00354
 38 Pd   -0.01145   -0.00151   -0.00434
 39 Au   -0.01412   -0.00134    0.01056
 40 Pd    0.01365    0.01797    0.00979
 41 Pd    0.00767    0.00026   -0.01855
 42 Pd   -0.01440   -0.00701   -0.00615
 43 Au   -0.00624    0.00987    0.00152
 44 Pd   -0.00320   -0.00905    0.01178
 45 Pd   -0.00265   -0.00699   -0.01686
 46 Pd   -0.00507   -0.00623   -0.00576
 47 Au   -0.00263   -0.00273    0.01894
 48 Au    0.00449    0.00805   -0.01529
 49 Pd    0.01187   -0.00746   -0.04067
 50 Pd    0.00074   -0.00119   -0.01905
 51 Au    0.00570   -0.01096    0.02623
 52 Pd   -0.01139   -0.00081    0.00675
 53 Pd    0.00702    0.00874   -0.00575
 54 Pd    0.01307   -0.00640   -0.00875
 55 Pd   -0.01043    0.00107   -0.02051
 56 Pd   -0.01417   -0.00086    0.00450
 57 Pd    0.00606    0.00411    0.02466
 58 Pd   -0.01283    0.00030    0.01469
 59 Au   -0.00332   -0.00286   -0.01256
 60 Pd    0.01368   -0.00629    0.03232
 61 Pd    0.00069    0.01850   -0.00462
 62 Pd   -0.00389    0.00838    0.00072

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.559    58.558   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    274.833   274.833   1.1% |
Hamiltonian:                                38.252     0.134   0.0% |
 Atomic:                                     9.862     8.392   0.0% |
  XC Correction:                             1.469     1.469   0.0% |
 Calculate atomic Hamiltonians:             21.040    21.040   0.1% |
 Communicate:                                0.219     0.219   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.922     6.922   0.0% |
LCAO initialization:                       277.504     0.406   0.0% |
 LCAO eigensolver:                          10.590     0.006   0.0% |
  Calculate projections:                     0.151     0.151   0.0% |
  DenseAtomicCorrection:                     0.101     0.101   0.0% |
  Distribute overlap matrix:                 0.301     0.301   0.0% |
  Orbital Layouts:                           1.887     1.887   0.0% |
  Potential matrix:                          8.026     8.026   0.0% |
  Sum over cells:                            0.119     0.119   0.0% |
 LCAO to grid:                             264.163   264.163   1.1% |
 Set positions (LCAO WFS):                   2.345     0.513   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.356     1.356   0.0% |
  ST tci:                                    0.383     0.383   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                1.046     1.046   0.0% |
Redistribute:                                0.060     0.060   0.0% |
SCF-cycle:                               24284.525   568.037   2.3% ||
 Davidson:                               21161.938  4085.091  16.3% |------|
  Apply H:                                1807.941  1775.077   7.1% |--|
   HMM T:                                   32.864    32.864   0.1% |
  Subspace diag:                          3415.655     0.047   0.0% |
   calc_h_matrix:                         2425.502   627.816   2.5% ||
    Apply H:                              1797.686  1763.913   7.0% |--|
     HMM T:                                 33.773    33.773   0.1% |
   diagonalize:                            105.845   105.845   0.4% |
   rotate_psi:                             884.262   884.262   3.5% ||
  calc. matrices:                         7566.163  4034.615  16.1% |-----|
   Apply H:                               3531.548  3466.235  13.8% |-----|
    HMM T:                                  65.313    65.313   0.3% |
  diagonalize:                            2592.726  2592.726  10.4% |---|
  rotate_psi:                             1694.363  1694.363   6.8% |--|
 Density:                                 1649.075     0.008   0.0% |
  Atomic density matrices:                   3.399     3.399   0.0% |
  Mix:                                     615.893   615.893   2.5% ||
  Multipole moments:                         0.173     0.173   0.0% |
  Pseudo density:                         1029.601  1029.593   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              832.106     3.460   0.0% |
  Atomic:                                  161.061   120.206   0.5% |
   XC Correction:                           40.856    40.856   0.2% |
  Calculate atomic Hamiltonians:           487.123   487.123   1.9% ||
  Communicate:                               0.438     0.438   0.0% |
  Poisson:                                   1.918     1.918   0.0% |
  XC 3D grid:                              178.107   178.107   0.7% |
 Orthonormalize:                            73.370     0.003   0.0% |
  calc_s_matrix:                            12.606    12.606   0.1% |
  inverse-cholesky:                          1.471     1.471   0.0% |
  projections:                              41.865    41.865   0.2% |
  rotate_psi_s:                             17.425    17.425   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     106.409   106.409   0.4% |
-------------------------------------------------------------------
Total:                                             25041.189 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 19:22:35 2023
