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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 13:33:45 2023
Arch:   x86_64
Pid:    3092
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: -14094373.452967

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.18 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Au    PAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    PAu    PPd    Pd     Pd            
       Au     Pd    PPd    PAu    Pd     Au                 
                          Pd     Au     Pd     Pd           
               Pd    PPd    PPd    PAu    Pd                
                                                            
                Pd    APd    PPd    APd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Au     Au     Pd                         
       Pd     Pd     Pd     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 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 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 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     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 13:41:53  -241.533684
iter:   2 13:44:57  -224.515622  -1.28  -1.20
iter:   3 13:48:00  -226.787596  -1.42  -1.27
iter:   4 13:51:02  -222.991873  -1.06  -1.28
iter:   5 13:54:03  -202.847184  -0.80  -1.36
iter:   6 13:57:04  -195.300826  -1.82  -1.71
iter:   7 14:00:06  -189.732277  -1.90  -1.79
iter:   8 14:03:06  -188.185673  -2.37  -1.84
iter:   9 14:05:52  -188.114993  -2.24  -1.93
iter:  10 14:08:20  -186.670745  -2.46  -2.01
iter:  11 14:10:49  -186.440917  -3.05  -2.12
iter:  12 14:13:37  -186.278877c -3.00  -2.17
iter:  13 14:16:27  -186.103185c -3.02  -2.25
iter:  14 14:19:17  -186.018788c -3.11  -2.34
iter:  15 14:22:05  -186.010393c -3.75  -2.46
iter:  16 14:24:57  -185.978440c -3.60  -2.52
iter:  17 14:27:47  -185.948933c -3.73  -2.59
iter:  18 14:30:19  -185.948792c -4.18  -2.73
iter:  19 14:32:21  -185.930568c -4.10  -2.77
iter:  20 14:34:23  -185.922270c -4.43  -2.90
iter:  21 14:36:25  -185.922869c -4.56  -3.03
iter:  22 14:38:26  -185.919347c -5.11  -3.11
iter:  23 14:40:28  -185.922195c -5.08  -3.19
iter:  24 14:42:30  -185.917918c -5.10  -3.22
iter:  25 14:44:32  -185.917941c -5.20  -3.36
iter:  26 14:46:35  -185.915441c -5.45  -3.45
iter:  27 14:48:45  -185.915336c -5.76  -3.56
iter:  28 14:51:48  -185.914323c -5.64  -3.65
iter:  29 14:54:49  -185.914280c -5.97  -3.69
iter:  30 14:57:51  -185.913627c -6.09  -3.79
iter:  31 15:00:54  -185.913586c -6.48  -3.88
iter:  32 15:03:53  -185.913314c -6.56  -4.00c
iter:  33 15:06:55  -185.913447c -6.77  -4.06c
iter:  34 15:09:58  -185.913282c -6.81  -4.16c
iter:  35 15:12:59  -185.913376c -7.19  -4.21c
iter:  36 15:16:02  -185.913312c -7.43c -4.26c

Converged after 36 iterations.

Dipole moment: (-33.804612, -0.029082, 0.003728) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -313.756532
Potential:      +42.303082
External:        +0.000000
XC:             +91.536169
Entropy (-ST):   -3.503514
Local:           -4.244274
--------------------------
Free energy:   -187.665069
Extrapolated:  -185.913312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44012    1.46137
  0   476     -0.41960    1.37690
  0   477     -0.40450    1.31035
  0   478     -0.37811    1.18678

  1   475     -0.35873    1.09183
  1   476     -0.35128    1.05480
  1   477     -0.34676    1.03224
  1   478     -0.33177    0.95731


Fermi level: -0.34031

No gap

Forces in eV/Ang:
  0 Pd   -0.11366    0.09074   -0.06269
  1 Au   -0.19358   -0.01745   -0.42435
  2 Pd    0.08728   -0.11188    0.01696
  3 Au    0.19702    0.00121   -0.43453
  4 Pd    0.10313    0.07936    0.17373
  5 Pd    0.02357   -0.14658    0.26807
  6 Pd   -0.00886    0.13326    0.35697
  7 Pd    0.04534    0.03107    0.22957
  8 Pd   -0.13360   -0.09279   -0.26967
  9 Pd   -0.00047    0.00646   -0.51518
 10 Pd   -0.08695    0.04645   -0.42992
 11 Pd   -0.12892    0.08428   -0.23657
 12 Pd    0.10679   -0.04007    0.05386
 13 Pd    0.09068    0.14304    0.11907
 14 Au    0.21286   -0.01356    0.44865
 15 Au   -0.09083   -0.17058    0.45863
 16 Pd    0.07796    0.12811    0.06340
 17 Pd   -0.08200   -0.05580   -0.05096
 18 Pd   -0.01885   -0.01929    0.07403
 19 Au    0.12713   -0.05780   -0.58018
 20 Pd    0.29484    0.05366    0.22089
 21 Pd    0.08805   -0.27813    0.19114
 22 Au   -0.15810    0.09149    0.20283
 23 Pd   -0.08978   -0.13920    0.07621
 24 Pd   -0.08526   -0.02206   -0.25929
 25 Pd    0.08595    0.17744   -0.06522
 26 Pd    0.07101    0.08882   -0.23292
 27 Pd   -0.11620   -0.06154   -0.23256
 28 Au   -0.21842   -0.01358    0.47695
 29 Pd   -0.07259   -0.08052   -0.05081
 30 Pd   -0.10604   -0.00755   -0.05287
 31 Au    0.09977    0.16608    0.40342
 32 Pd   -0.01434   -0.00577    0.07835
 33 Pd    0.11595   -0.01243    0.11373
 34 Pd    0.04552    0.13955    0.11323
 35 Pd   -0.12079   -0.00164    0.12001
 36 Pd   -0.01508    0.02268    0.03492
 37 Pd   -0.03638    0.08269   -0.08766
 38 Pd   -0.07798    0.04548   -0.25618
 39 Pd   -0.03990   -0.01774   -0.08389
 40 Au   -0.09910   -0.01312   -0.24574
 41 Au    0.12350    0.20762    0.00058
 42 Pd    0.28841   -0.12425   -0.07676
 43 Pd    0.03330   -0.06691   -0.22781
 44 Au   -0.21901   -0.00915    0.45428
 45 Pd   -0.19749   -0.13756   -0.09050
 46 Pd   -0.10312   -0.06000    0.03099
 47 Pd    0.14472    0.05900    0.14640
 48 Pd    0.08668   -0.09886    0.10630
 49 Pd   -0.00573    0.01236    0.06760
 50 Pd   -0.14556    0.00875    0.09935
 51 Au    0.00646   -0.00111   -0.39883
 52 Pd   -0.06209    0.02966    0.17834
 53 Pd    0.02141   -0.08159    0.24178
 54 Pd   -0.10999    0.05460    0.20982
 55 Pd   -0.01454    0.05245   -0.07986
 56 Pd   -0.05704    0.05821   -0.26894
 57 Pd   -0.08199   -0.13923   -0.52176
 58 Pd    0.06518    0.02863   -0.43543
 59 Pd    0.11367   -0.13544   -0.10189
 60 Pd    0.07794    0.10793   -0.07494
 61 Pd    0.06690    0.13667    0.00385
 62 Au    0.29616    0.03441    0.61124
 63 Au   -0.10386   -0.16706    0.44977

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690906    0.009074    9.993731    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.101679    2.455627    9.957565    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548529   -0.011188   10.001696    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.978267    2.457493    9.956547    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387643    3.284432   12.334205    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960922    0.804466   12.343639    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538915    3.289822   12.352530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125571    0.822231   12.339789    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526440    1.628969   14.606698    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958518    4.096266   14.582147    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368635    1.642893   14.590673    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.783202    4.104048   14.610008    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225537    4.910737   16.955883    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805161    2.471676   16.962405    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.398615    4.913388   16.995362    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.949482    2.440315   16.996360    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547596    4.927555   10.006340    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950365    7.366536    9.994904    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375444    4.912815   10.007403    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.808806    7.366336    9.941982    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.244343    8.196606   12.338922    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804899    5.706055   12.335947    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.361520    8.200389   12.337116    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949587    5.719948   12.324453    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368803    6.550786   14.607736    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804688    9.028108   14.627143    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221959    6.561874   14.610373    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622003    9.004210   14.610409    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.355488   -0.001358   16.998192    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626364    7.364064   16.945416    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.529197   -0.000755   16.945211    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.806070    7.388724   16.990839    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.375896   -0.000577   10.007835    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.807689    2.456129   10.011373    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869295    0.013955   10.011323    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.271428    2.457208   10.012001    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700764    3.278764   12.320325    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279870    0.827393   12.308067    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207060    3.281044   12.291215    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792104    0.817350   12.308444    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.204949    1.636936   14.609091    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.645973    4.116382   14.633724    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.731113    1.625823   14.625989    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.124366    4.088929   14.610884    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.517899    4.913829   16.995925    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.101287    2.443616   16.941447    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691959    4.908744   16.953597    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.297980    2.463272   16.965138    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223526    4.904858   10.010630    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633050    7.373353   10.006760    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687715    4.915619   10.009935    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121682    7.372006    9.960117    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.533592    8.194207   12.334667    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123177    5.725709   12.341010    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041388    8.196701   12.337814    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632168    5.739113   12.308847    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046683    6.558813   14.606771    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462953    8.996441   14.581489    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.546318    6.555855   14.590122    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.969932    8.996820   14.623476    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710066    0.010793   16.943003    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.965255    7.385783   16.950883    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.894359    0.003441   17.011622    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.110650    7.355410   16.995474    ( 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 15:20:50  -194.848084  -1.57
iter:   2 15:23:49  -214.205667  -1.47  -1.86
iter:   3 15:26:47  -188.190384  -2.06  -1.64
iter:   4 15:29:47  -186.546147  -2.56  -2.21
iter:   5 15:32:46  -186.374456  -3.30  -2.47
iter:   6 15:35:44  -186.321998c -3.56  -2.56
iter:   7 15:38:43  -186.263753c -3.89  -2.61
iter:   8 15:41:41  -186.230691c -3.69  -2.72
iter:   9 15:44:39  -186.204103c -3.91  -2.85
iter:  10 15:47:37  -186.203542c -4.46  -3.04
iter:  11 15:50:47  -186.198343c -5.05  -3.09
iter:  12 15:53:53  -186.200534c -5.16  -3.14
iter:  13 15:57:00  -186.197870c -4.92  -3.16
iter:  14 16:00:04  -186.195811c -5.01  -3.22
iter:  15 16:03:10  -186.194681c -5.18  -3.35
iter:  16 16:06:18  -186.194586c -5.69  -3.40
iter:  17 16:09:16  -186.193999c -5.65  -3.50
iter:  18 16:12:13  -186.194667c -5.47  -3.50
iter:  19 16:15:08  -186.193902c -5.82  -3.61
iter:  20 16:18:37  -186.193320c -6.01  -3.64
iter:  21 16:21:57  -186.193224c -6.21  -3.79
iter:  22 16:25:03  -186.193760c -6.12  -3.82
iter:  23 16:28:10  -186.193153c -6.34  -3.90
iter:  24 16:31:17  -186.193427c -6.41  -3.99
iter:  25 16:34:22  -186.193253c -6.82  -4.02c
iter:  26 16:37:29  -186.193245c -7.04  -4.09c
iter:  27 16:40:31  -186.193208c -6.90  -4.15c
iter:  28 16:43:37  -186.193423c -7.03  -4.21c
iter:  29 16:46:44  -186.193177c -7.32  -4.25c
iter:  30 16:49:51  -186.193296c -7.63c -4.34c

Converged after 30 iterations.

Dipole moment: (-34.225210, -1.678533, -0.002939) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -338.738032
Potential:      +64.436133
External:        +0.000000
XC:             +94.054090
Entropy (-ST):   -3.509841
Local:           -4.190566
--------------------------
Free energy:   -187.948216
Extrapolated:  -186.193296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44449    1.45429
  0   476     -0.42222    1.36161
  0   477     -0.41013    1.30794
  0   478     -0.38346    1.18284

  1   475     -0.36628    1.09873
  1   476     -0.36092    1.07209
  1   477     -0.35469    1.04106
  1   478     -0.33795    0.95742


Fermi level: -0.34647

No gap

Forces in eV/Ang:
  0 Pd   -0.01427   -0.02018    0.02406
  1 Au    0.03078    0.00629   -0.13169
  2 Pd    0.02147   -0.00692    0.09401
  3 Au   -0.00598   -0.00760   -0.08835
  4 Pd   -0.02067   -0.05282   -0.14813
  5 Pd   -0.01124    0.07554   -0.08435
  6 Pd   -0.00337   -0.08784   -0.19016
  7 Pd    0.01994    0.04593   -0.13383
  8 Pd    0.07611    0.01433    0.05543
  9 Pd   -0.01648   -0.01299    0.18587
 10 Pd   -0.08334   -0.03102    0.06135
 11 Pd   -0.00521    0.03908    0.06434
 12 Pd    0.03648    0.00574   -0.03570
 13 Pd    0.04935   -0.01102   -0.05436
 14 Au   -0.02905    0.00619    0.11972
 15 Au   -0.06209    0.04727    0.08147
 16 Pd   -0.00760   -0.01924    0.09975
 17 Pd    0.00545    0.01218    0.05384
 18 Pd    0.03365    0.01186    0.09976
 19 Au   -0.00158   -0.01420   -0.12462
 20 Pd   -0.07542   -0.04400   -0.08720
 21 Pd    0.02040    0.07897   -0.09448
 22 Au    0.12963   -0.06206   -0.23232
 23 Pd    0.01854    0.01535   -0.13743
 24 Pd    0.05642   -0.04054    0.10479
 25 Pd    0.04185   -0.05919    0.06066
 26 Pd   -0.08202    0.05714    0.01097
 27 Pd    0.01651    0.03054    0.14413
 28 Au    0.06332   -0.04416    0.08321
 29 Pd   -0.02802   -0.04716   -0.10951
 30 Pd   -0.04750    0.01006   -0.07952
 31 Au    0.01629    0.02674    0.11450
 32 Pd   -0.00318   -0.02827    0.08451
 33 Pd    0.01838   -0.00913    0.04660
 34 Pd    0.00085    0.02042    0.07547
 35 Pd   -0.04006    0.01291    0.03187
 36 Pd   -0.00725   -0.02283   -0.05589
 37 Pd    0.00322    0.07158   -0.01785
 38 Pd    0.03425    0.00703   -0.03468
 39 Pd   -0.02700    0.00926   -0.13925
 40 Au    0.04132   -0.02607    0.07812
 41 Au   -0.02801   -0.05471   -0.02021
 42 Pd   -0.05498   -0.00233   -0.04230
 43 Pd    0.04700    0.01363    0.08918
 44 Au    0.03160   -0.06068    0.09003
 45 Pd   -0.05504   -0.03557   -0.10048
 46 Pd   -0.03647   -0.02778   -0.01812
 47 Pd    0.04037    0.01554   -0.02718
 48 Pd    0.01759   -0.01176    0.02689
 49 Pd    0.03157    0.01887    0.05576
 50 Pd   -0.03434    0.01721    0.09156
 51 Au   -0.02561    0.01681   -0.11258
 52 Pd   -0.07666   -0.01259   -0.14779
 53 Pd   -0.05075    0.04288   -0.07528
 54 Pd    0.03740   -0.04949   -0.13212
 55 Pd    0.00962    0.00130   -0.08281
 56 Pd    0.04941    0.05356    0.00836
 57 Pd   -0.03256   -0.00617    0.13858
 58 Pd   -0.02549   -0.03689    0.07145
 59 Pd   -0.04370    0.06126    0.11827
 60 Pd    0.04651    0.04276   -0.06097
 61 Pd    0.03175   -0.02059   -0.08060
 62 Au   -0.02023    0.02444    0.17633
 63 Au   -0.02904    0.05253    0.09133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688075    0.008256    9.995282    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.102228    2.456019    9.939356    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551726   -0.013279   10.011073    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.980179    2.456768    9.942433    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386934    3.280289   12.321968    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960125    0.809972   12.338812    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538474    3.282948   12.338516    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128088    0.827101   12.329652    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532167    1.629191   14.608687    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956905    4.095081   14.593740    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359411    1.640458   14.591208    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781062    4.108925   14.613283    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230445    4.910789   16.953086    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811119    2.472413   16.958615    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.398479    4.913820   17.012712    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.942281    2.442761   17.010108    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547843    4.927302   10.016865    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949858    7.367017    9.999506    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378485    4.913727   10.018063    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.810262    7.364221    9.922490    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.240725    8.192997   12.333219    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808002    5.710231   12.329158    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.372152    8.195498   12.317042    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950258    5.719682   12.312024    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373223    6.546556   14.614666    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809856    9.024586   14.632230    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214864    6.568567   14.608492    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622140    9.006407   14.621512    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.358894   -0.005835   17.012342    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622713    7.358449   16.934099    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523225    0.000129   16.936791    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.808921    7.393433   17.007107    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.375404   -0.003405   10.017064    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810948    2.455082   10.017355    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869954    0.017712   10.020113    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.265994    2.458445   10.016627    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699867    3.276825   12.315320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279723    0.835417   12.305217    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.209411    3.282304   12.284590    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788968    0.818028   12.293809    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.207721    1.634228   14.613594    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.644807    4.113679   14.631761    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.729406    1.624023   14.620894    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129369    4.089410   14.616691    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.518206    4.907799   17.010452    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.093422    2.438408   16.930508    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687099    4.905276   16.952223    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.303747    2.465534   16.964342    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.226338    4.902460   10.014597    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636054    7.375348   10.013051    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682526    4.917407   10.020117    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.119268    7.373630    9.944094    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525334    8.193355   12.322521    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118502    5.728855   12.336735    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043641    8.192568   12.327594    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632922    5.739904   12.299765    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050777    6.564771   14.604181    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458741    8.994076   14.588390    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544660    6.552623   14.591572    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967111    9.001076   14.633713    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715586    0.016327   16.936112    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969197    7.385507   16.943076    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.896137    0.006258   17.036547    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.106504    7.358415   17.010071    ( 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 16:54:21  -187.422026  -2.53
iter:   2 16:57:26  -193.048952  -2.24  -2.30
iter:   3 17:00:26  -186.650796  -2.64  -1.95
iter:   4 17:03:25  -186.279113  -3.42  -2.60
iter:   5 17:06:25  -186.257819c -4.07  -3.05
iter:   6 17:09:25  -186.254433c -4.52  -3.14
iter:   7 17:12:23  -186.249654c -5.04  -3.19
iter:   8 17:15:23  -186.247456c -4.84  -3.35
iter:   9 17:18:20  -186.246234c -5.22  -3.49
iter:  10 17:21:25  -186.246456c -5.68  -3.61
iter:  11 17:24:24  -186.247790c -5.77  -3.66
iter:  12 17:27:22  -186.245929c -5.93  -3.62
iter:  13 17:30:21  -186.246318c -5.82  -3.81
iter:  14 17:33:21  -186.246341c -6.46  -3.90
iter:  15 17:36:19  -186.246119c -6.63  -4.03c
iter:  16 17:39:19  -186.246129c -6.54  -4.01c
iter:  17 17:42:19  -186.246305c -6.34  -4.14c
iter:  18 17:45:18  -186.245889c -6.75  -4.16c
iter:  19 17:48:17  -186.245938c -7.24  -4.28c
iter:  20 17:51:17  -186.245955c -7.05  -4.46c
iter:  21 17:54:19  -186.245896c -7.65c -4.60c

Converged after 21 iterations.

Dipole moment: (-34.665428, -1.539790, -0.009399) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -339.523229
Potential:      +64.883586
External:        +0.000000
XC:             +94.393015
Entropy (-ST):   -3.509036
Local:           -4.244750
--------------------------
Free energy:   -188.000414
Extrapolated:  -186.245896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44879    1.45362
  0   476     -0.42522    1.35522
  0   477     -0.41271    1.29938
  0   478     -0.38687    1.17773

  1   475     -0.37009    1.09545
  1   476     -0.36537    1.07202
  1   477     -0.35841    1.03732
  1   478     -0.34124    0.95153


Fermi level: -0.35094

No gap

Forces in eV/Ang:
  0 Pd    0.00855   -0.00781   -0.01064
  1 Au    0.01607    0.00688   -0.10027
  2 Pd   -0.00353    0.00801    0.04264
  3 Au   -0.01547   -0.00721   -0.08803
  4 Pd   -0.03397   -0.01793   -0.02648
  5 Pd   -0.01331    0.02995   -0.04919
  6 Pd   -0.00318   -0.03927   -0.10978
  7 Pd    0.00003    0.01438   -0.08029
  8 Pd    0.03776    0.03395    0.01913
  9 Pd   -0.00084   -0.00018    0.12168
 10 Pd    0.00431   -0.01419    0.09263
 11 Pd   -0.00969   -0.01054    0.03355
 12 Pd   -0.00635    0.00868   -0.02146
 13 Pd    0.00011   -0.02459   -0.04932
 14 Au   -0.01041    0.00232    0.08214
 15 Au    0.00444   -0.00020    0.05981
 16 Pd   -0.02779   -0.02421    0.03380
 17 Pd   -0.00080    0.01293   -0.01079
 18 Pd    0.02780    0.00863    0.02412
 19 Au    0.00669   -0.00686   -0.11265
 20 Pd   -0.05014   -0.00718   -0.04489
 21 Pd    0.00156    0.05862   -0.04941
 22 Au    0.03147   -0.00910   -0.01571
 23 Pd    0.01769    0.01284    0.01605
 24 Pd    0.01672    0.00528    0.04552
 25 Pd   -0.03240   -0.05480   -0.04416
 26 Pd   -0.03655   -0.00088    0.00850
 27 Pd    0.04566    0.02441    0.04718
 28 Au    0.03066    0.01956    0.05743
 29 Pd   -0.00276   -0.02416   -0.05412
 30 Pd    0.02022    0.02226   -0.00030
 31 Au   -0.01164   -0.02183    0.09370
 32 Pd   -0.00923   -0.00840    0.00674
 33 Pd   -0.01490    0.00356   -0.03851
 34 Pd    0.00473   -0.01489    0.00114
 35 Pd    0.01681    0.00465   -0.03742
 36 Pd    0.04112   -0.00661   -0.01894
 37 Pd    0.01697   -0.02865    0.05041
 38 Pd    0.00178    0.01001    0.09374
 39 Pd   -0.00578    0.00389    0.04642
 40 Au   -0.03751   -0.03512    0.04338
 41 Au   -0.01738   -0.00450   -0.06141
 42 Pd   -0.03614    0.00803   -0.07535
 43 Pd    0.02809    0.01818    0.03208
 44 Au    0.00096    0.00526    0.06574
 45 Pd   -0.00902    0.00443   -0.04342
 46 Pd    0.01035    0.00516   -0.00866
 47 Pd   -0.00439   -0.00280   -0.01070
 48 Pd   -0.00842    0.01782   -0.03369
 49 Pd    0.00289    0.00981   -0.00921
 50 Pd    0.01510   -0.00056    0.02131
 51 Au    0.00406   -0.00461   -0.10858
 52 Pd    0.00118   -0.00134   -0.03504
 53 Pd   -0.01154    0.01131   -0.04447
 54 Pd    0.01464   -0.00610   -0.03942
 55 Pd   -0.00754   -0.00605    0.03745
 56 Pd    0.01677   -0.00114    0.02470
 57 Pd    0.01272    0.04164    0.12840
 58 Pd   -0.00331   -0.01665    0.07865
 59 Pd   -0.03058    0.00387   -0.01793
 60 Pd   -0.00560    0.00602   -0.00667
 61 Pd   -0.00719   -0.02665   -0.04173
 62 Au   -0.01955    0.01119    0.11077
 63 Au    0.02117    0.00129    0.05267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687380    0.007358    9.993883    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.103548    2.457108    9.913441    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553154   -0.013730   10.021640    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.980016    2.455373    9.920041    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382193    3.276366   12.313978    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957931    0.815830   12.331169    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537742    3.275002   12.318397    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129475    0.831565   12.314766    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539394    1.633794   14.610549    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956093    4.094598   14.613533    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.355552    1.637596   14.602502    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777782    4.109978   14.618113    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232305    4.911849   16.949018    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814294    2.469989   16.950349    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.398328    4.914261   17.035678    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.939270    2.442574   17.028225    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544270    4.924412   10.026900    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948948    7.368794    9.999459    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383866    4.915289   10.026760    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.812785    7.361878    9.893060    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.233636    8.190753   12.325529    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.810170    5.718961   12.320113    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.380330    8.192685   12.307574    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952602    5.720546   12.309733    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377038    6.545412   14.622704    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807722    9.016009   14.627218    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206803    6.571889   14.607358    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.628324    9.010615   14.631755    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.363466   -0.004853   17.030396    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620240    7.351836   16.920729    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523027    0.003834   16.932811    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.809057    7.393273   17.031056    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373694   -0.005919   10.022544    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810874    2.455093   10.014832    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871269    0.018016   10.024799    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.265403    2.459664   10.013739    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705629    3.275159   12.310567    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281985    0.835038   12.311057    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210131    3.284677   12.294238    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786482    0.818783   12.294080    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.202501    1.627654   14.620372    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.642536    4.113303   14.621603    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725209    1.623612   14.606750    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.135988    4.091909   14.622430    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.516950    4.905981   17.029771    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.087340    2.435914   16.918646    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.685893    4.904173   16.950542    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306535    2.466478   16.963404    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.226855    4.903461   10.011902    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637725    7.377770   10.014787    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681604    4.918140   10.028361    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.118908    7.373609    9.918021    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.521582    8.192998   12.313301    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114919    5.731336   12.329859    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046049    8.190273   12.318745    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631993    5.739687   12.301051    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054660    6.567527   14.604956    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458316    8.998428   14.607171    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543910    6.548925   14.601091    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962066    9.002518   14.634609    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717617    0.020340   16.931657    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.970241    7.382296   16.933457    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.895991    0.009391   17.068208    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.107240    7.358714   17.027401    ( 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 17:58:32  -187.000499  -2.52
iter:   2 18:01:10  -189.455269  -2.51  -2.38
iter:   3 18:03:58  -186.633714  -2.81  -2.10
iter:   4 18:06:47  -186.301211  -3.80  -2.62
iter:   5 18:09:38  -186.288350c -4.38  -3.08
iter:   6 18:12:28  -186.282950c -4.50  -3.15
iter:   7 18:15:18  -186.279068c -4.92  -3.24
iter:   8 18:17:43  -186.277120c -5.04  -3.40
iter:   9 18:19:46  -186.276318c -5.50  -3.52
iter:  10 18:21:47  -186.276889c -5.62  -3.60
iter:  11 18:24:19  -186.276422c -5.59  -3.69
iter:  12 18:26:27  -186.276993c -5.88  -3.73
iter:  13 18:28:36  -186.276169c -6.10  -3.74
iter:  14 18:30:46  -186.276025c -6.53  -3.92
iter:  15 18:32:56  -186.275844c -6.66  -4.02c
iter:  16 18:35:05  -186.275945c -6.77  -4.04c
iter:  17 18:37:11  -186.275742c -6.78  -4.16c
iter:  18 18:39:19  -186.276090c -6.52  -4.20c
iter:  19 18:41:28  -186.275786c -6.91  -4.10c
iter:  20 18:43:36  -186.275741c -7.38  -4.37c
iter:  21 18:46:05  -186.275691c -7.33  -4.50c
iter:  22 18:49:13  -186.275772c -7.69c -4.56c

Converged after 22 iterations.

Dipole moment: (-34.644228, -1.824429, -0.008134) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -343.629773
Potential:      +68.224560
External:        +0.000000
XC:             +95.139572
Entropy (-ST):   -3.503218
Local:           -4.258522
--------------------------
Free energy:   -188.027381
Extrapolated:  -186.275772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45236    1.45005
  0   476     -0.42972    1.35536
  0   477     -0.41322    1.28130
  0   478     -0.38920    1.16739

  1   475     -0.37338    1.08961
  1   476     -0.36875    1.06664
  1   477     -0.36116    1.02874
  1   478     -0.34503    0.94816


Fermi level: -0.35541

No gap

Forces in eV/Ang:
  0 Pd    0.01367    0.00260   -0.02971
  1 Au   -0.01309   -0.00557   -0.06812
  2 Pd   -0.01947    0.00525   -0.03604
  3 Au    0.00164    0.00312   -0.06416
  4 Pd   -0.02889    0.00657    0.05621
  5 Pd    0.00946   -0.01342    0.02393
  6 Pd    0.01664    0.01818    0.01509
  7 Pd   -0.00267   -0.00090   -0.01069
  8 Pd   -0.01826    0.00117   -0.03971
  9 Pd    0.00925    0.00269    0.01575
 10 Pd    0.00358    0.01130    0.03657
 11 Pd   -0.03699   -0.00536   -0.00378
 12 Pd   -0.02232   -0.00586   -0.02344
 13 Pd   -0.02584    0.00452    0.00988
 14 Au    0.00543   -0.01296    0.03993
 15 Au    0.02418   -0.00021    0.04189
 16 Pd   -0.00545   -0.00155   -0.02795
 17 Pd    0.00555   -0.00288   -0.03441
 18 Pd   -0.00613   -0.00164   -0.02735
 19 Au   -0.00446    0.01841   -0.06481
 20 Pd    0.02253    0.01789    0.00442
 21 Pd   -0.01072    0.00126    0.00049
 22 Au   -0.03679    0.00338    0.02982
 23 Pd   -0.00479   -0.00547    0.10423
 24 Pd   -0.00753    0.00174    0.00836
 25 Pd   -0.01488    0.01140   -0.02169
 26 Pd    0.00167   -0.00612    0.00357
 27 Pd    0.01186    0.01002   -0.05506
 28 Au   -0.00437    0.00758    0.04834
 29 Pd    0.01670    0.01542   -0.00822
 30 Pd    0.02095   -0.01134    0.00487
 31 Au   -0.01271   -0.00279    0.02694
 32 Pd    0.00708    0.00702   -0.03055
 33 Pd   -0.00114    0.00521   -0.02017
 34 Pd    0.00074   -0.00626   -0.01364
 35 Pd    0.01687   -0.00069   -0.00648
 36 Pd    0.04344   -0.00087   -0.02975
 37 Pd   -0.00812   -0.03690    0.00839
 38 Pd   -0.02782   -0.01050    0.02079
 39 Pd    0.00099    0.00250    0.08977
 40 Au   -0.01438   -0.01445    0.02643
 41 Au    0.01415    0.00490    0.00727
 42 Pd    0.01605    0.00080   -0.04121
 43 Pd    0.01061    0.01234   -0.03855
 44 Au   -0.00571    0.01056    0.04724
 45 Pd    0.01846    0.02069   -0.02484
 46 Pd    0.01357    0.01000   -0.02392
 47 Pd   -0.02444   -0.00148   -0.03609
 48 Pd    0.00465    0.00366   -0.02140
 49 Pd   -0.00713   -0.01219   -0.03556
 50 Pd    0.01310   -0.00533   -0.02486
 51 Au    0.01204   -0.00557   -0.05292
 52 Pd    0.00129   -0.01711    0.04420
 53 Pd    0.02893    0.01658    0.01646
 54 Pd    0.00618    0.01970    0.04453
 55 Pd   -0.01156    0.01485    0.03693
 56 Pd    0.01054   -0.00791    0.00330
 57 Pd    0.02140   -0.00791    0.05199
 58 Pd   -0.00628    0.00847    0.01141
 59 Pd   -0.02434   -0.02697   -0.03227
 60 Pd   -0.02436   -0.02906   -0.02464
 61 Pd   -0.01574    0.00421    0.00905
 62 Au    0.01605   -0.01548    0.04168
 63 Au    0.01666   -0.00607    0.02234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688358    0.007198    9.990375    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.102528    2.456744    9.895788    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551719   -0.013569   10.021559    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.980454    2.455306    9.904614    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377380    3.275283   12.316132    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958456    0.816855   12.331144    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539571    3.273834   12.312422    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130000    0.833519   12.307719    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540123    1.634993   14.606769    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956679    4.094531   14.622850    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.353006    1.637779   14.609864    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772139    4.110658   14.619674    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231011    4.911382   16.944539    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813100    2.470110   16.948883    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.398702    4.912856   17.049002    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.939973    2.443324   17.039929    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542874    4.923452   10.027963    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949426    7.368964    9.996388    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384938    4.915640   10.027661    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.812945    7.363246    9.874988    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.233821    8.191571   12.322894    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809944    5.722181   12.316484    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.380207    8.191218   12.304131    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952731    5.720121   12.319034    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378056    6.544358   14.627353    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806670    9.014676   14.624910    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203569    6.573370   14.607367    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631164    9.013306   14.629959    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364917   -0.004840   17.042973    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620996    7.351141   16.914298    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524202    0.003371   16.930569    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.808111    7.393904   17.042728    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374137   -0.006244   10.022055    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.811416    2.455491   10.013221    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871732    0.018092   10.026112    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.266146    2.460129   10.013412    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.711947    3.274210   12.304630    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281415    0.832312   12.312607    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207488    3.284097   12.297302    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785372    0.819432   12.301695    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.200514    1.623908   14.626397    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.643425    4.112922   14.620043    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725640    1.623314   14.597669    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.139825    4.094128   14.620468    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.516320    4.905423   17.042577    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.086687    2.436841   16.910577    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686231    4.904392   16.946853    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305332    2.466985   16.958360    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.228151    4.903613   10.009602    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637930    7.377213   10.012215    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681903    4.918062   10.029335    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.119719    7.373325    9.902757    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.518989    8.190547   12.313738    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116618    5.734772   12.329221    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047980    8.191173   12.319749    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630581    5.741637   12.303684    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057829    6.568522   14.605161    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459923    8.997841   14.619624    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542488    6.548411   14.605213    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957212    9.000669   14.633475    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716289    0.018782   16.926059    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969408    7.381975   16.930735    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.898081    0.008746   17.085176    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.108521    7.358966   17.036742    ( 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 18:53:42  -186.433806  -3.07
iter:   2 18:56:46  -187.076202  -3.21  -2.72
iter:   3 18:59:49  -186.325841  -3.55  -2.39
iter:   4 19:02:52  -186.291164  -4.47  -3.04
iter:   5 19:05:55  -186.289176c -5.04  -3.37
iter:   6 19:08:58  -186.286773c -5.08  -3.46
iter:   7 19:12:01  -186.286393c -5.40  -3.60
iter:   8 19:15:04  -186.286187c -5.94  -3.72
iter:   9 19:18:06  -186.286919c -5.82  -3.76
iter:  10 19:21:09  -186.285985c -6.09  -3.78
iter:  11 19:23:52  -186.286081c -6.34  -3.91
iter:  12 19:26:46  -186.285801c -6.75  -4.09c
iter:  13 19:29:39  -186.285946c -6.95  -4.15c
iter:  14 19:32:31  -186.285791c -6.95  -4.21c
iter:  15 19:35:24  -186.285868c -7.01  -4.28c
iter:  16 19:38:15  -186.285701c -7.23  -4.26c
iter:  17 19:40:48  -186.285765c -7.52c -4.40c

Converged after 17 iterations.

Dipole moment: (-34.837788, -1.677689, -0.006218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -347.933203
Potential:      +71.884797
External:        +0.000000
XC:             +95.768567
Entropy (-ST):   -3.499646
Local:           -4.256103
--------------------------
Free energy:   -188.035589
Extrapolated:  -186.285765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45472    1.44866
  0   476     -0.43359    1.36039
  0   477     -0.41420    1.27328
  0   478     -0.39089    1.16240

  1   475     -0.37562    1.08728
  1   476     -0.37035    1.06109
  1   477     -0.36315    1.02516
  1   478     -0.34842    0.95156


Fermi level: -0.35812

No gap

Forces in eV/Ang:
  0 Pd   -0.00151    0.00386   -0.02176
  1 Au   -0.00398    0.00065   -0.01779
  2 Pd   -0.00328    0.00809   -0.03995
  3 Au    0.00802    0.00468   -0.00102
  4 Pd   -0.01696    0.00734    0.02735
  5 Pd    0.01948   -0.00582   -0.00288
  6 Pd    0.01894    0.02377    0.01225
  7 Pd   -0.00477   -0.00831   -0.00427
  8 Pd   -0.02015   -0.00494   -0.01522
  9 Pd   -0.00773    0.00158    0.01269
 10 Pd   -0.00003    0.00312    0.02961
 11 Pd   -0.01024   -0.00169   -0.01702
 12 Pd   -0.01632    0.00231   -0.01058
 13 Pd   -0.01830    0.00197    0.03007
 14 Au    0.00543    0.00795   -0.00165
 15 Au   -0.00153   -0.01879   -0.00036
 16 Pd    0.01489    0.00709   -0.01707
 17 Pd    0.00100   -0.01598   -0.01121
 18 Pd   -0.01830   -0.00346   -0.01206
 19 Au   -0.00651    0.00524   -0.00357
 20 Pd    0.01764    0.00996   -0.00282
 21 Pd   -0.01308   -0.01162   -0.00097
 22 Au   -0.02824   -0.00001    0.02765
 23 Pd   -0.00431   -0.00671    0.05463
 24 Pd   -0.00414    0.01054    0.00888
 25 Pd   -0.00992    0.01715   -0.01249
 26 Pd    0.01208   -0.00609    0.00483
 27 Pd    0.00050    0.00180   -0.03842
 28 Au   -0.02185    0.00139    0.00716
 29 Pd    0.01099    0.02455    0.00765
 30 Pd    0.01236   -0.00693   -0.00450
 31 Au   -0.00118   -0.00093   -0.01355
 32 Pd    0.01775    0.01293   -0.01047
 33 Pd   -0.00269    0.00162    0.00804
 34 Pd   -0.00981   -0.00330   -0.00203
 35 Pd    0.00400   -0.00499    0.00589
 36 Pd    0.01383    0.01083   -0.02244
 37 Pd   -0.02218   -0.01808   -0.00729
 38 Pd   -0.01735   -0.01254    0.00646
 39 Pd    0.00518    0.00007    0.05751
 40 Au    0.00469    0.00518   -0.00104
 41 Au    0.00849   -0.00023   -0.02162
 42 Pd    0.01447   -0.00184   -0.01266
 43 Pd    0.00557    0.00876   -0.03784
 44 Au   -0.00916    0.00779    0.00305
 45 Pd    0.02074    0.00456   -0.01273
 46 Pd    0.01154    0.00792   -0.01207
 47 Pd   -0.00798   -0.00893   -0.01644
 48 Pd   -0.00331   -0.00016   -0.00163
 49 Pd   -0.00294   -0.01251   -0.01655
 50 Pd    0.01308   -0.00027   -0.02288
 51 Au    0.00853    0.00360    0.01107
 52 Pd   -0.00648   -0.01353    0.02387
 53 Pd    0.02133    0.01509   -0.00085
 54 Pd    0.01517    0.01630    0.02191
 55 Pd   -0.00151    0.00165    0.01919
 56 Pd   -0.00320   -0.01072    0.00389
 57 Pd    0.00682   -0.00930    0.03107
 58 Pd   -0.00458   -0.00055    0.02234
 59 Pd   -0.00080   -0.01981   -0.02538
 60 Pd   -0.01232   -0.01126   -0.02064
 61 Pd   -0.00713    0.00086    0.02015
 62 Au    0.01948   -0.00535    0.00239
 63 Au    0.00319   -0.01481   -0.00327

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688331    0.007452    9.987074    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.102181    2.456819    9.889264    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551108   -0.012457   10.017064    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.981393    2.455839    9.901040    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373988    3.275566   12.318875    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960982    0.816979   12.329930    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542371    3.275926   12.311122    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129601    0.833152   12.304585    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538327    1.634775   14.604655    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955667    4.094621   14.628129    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.351945    1.637950   14.615957    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769743    4.110799   14.618429    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228832    4.911665   16.941970    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810793    2.470197   16.951988    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.399113    4.913668   17.052035    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.939517    2.441501   17.042508    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544408    4.923941   10.026670    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949747    7.367059    9.994756    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383051    4.915366   10.026975    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.812036    7.364126    9.870380    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235359    8.192658   12.321187    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808292    5.722115   12.314785    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377602    8.190400   12.305172    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952406    5.719382   12.326896    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378205    6.545236   14.630401    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.805409    9.016050   14.623305    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203824    6.573234   14.608242    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632015    9.014352   14.625870    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.363001   -0.004965   17.046698    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622412    7.353884   16.913220    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525769    0.002472   16.928989    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.807819    7.393981   17.043889    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376510   -0.004839   10.021176    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.811222    2.455723   10.014195    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870527    0.017727   10.026588    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.266607    2.459673   10.014246    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714965    3.275242   12.300098    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.278481    0.829888   12.311921    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205023    3.282381   12.298712    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785651    0.819652   12.309711    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.201086    1.623639   14.628220    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.644401    4.112266   14.616745    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.726978    1.623088   14.593937    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141645    4.095859   14.616004    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.515392    4.905884   17.045885    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.088973    2.437448   16.906630    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687602    4.905301   16.944399    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.304257    2.465998   16.954924    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.228043    4.903613   10.009046    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637828    7.375616   10.009921    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.683514    4.918132   10.027178    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.120794    7.373859    9.900570    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.517111    8.188194   12.315686    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119325    5.737788   12.328237    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050691    8.193059   12.321646    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630184    5.742205   12.306155    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058453    6.567683   14.605966    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460947    8.996589   14.627564    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541378    6.547937   14.609797    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955734    8.998282   14.630895    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714716    0.017259   16.921872    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.968503    7.381764   16.932193    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.900658    0.008087   17.089774    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.109056    7.357597   17.038553    ( 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 19:43:52  -186.438478  -3.41
iter:   2 19:45:59  -187.702893  -3.03  -2.71
iter:   3 19:48:20  -186.304457  -3.48  -2.26
iter:   4 19:50:52  -186.292558  -4.53  -3.29
iter:   5 19:53:04  -186.291815c -5.27  -3.55
iter:   6 19:55:03  -186.290710c -5.48  -3.62
iter:   7 19:56:53  -186.290472c -5.76  -3.75
iter:   8 19:58:43  -186.290532c -6.06  -3.90
iter:   9 20:00:37  -186.290356c -6.39  -3.99
iter:  10 20:03:14  -186.290212c -6.42  -3.91
iter:  11 20:06:06  -186.290374c -6.70  -4.15c
iter:  12 20:09:00  -186.290202c -6.89  -4.21c
iter:  13 20:11:59  -186.290250c -7.11  -4.29c
iter:  14 20:15:02  -186.290306c -7.33  -4.33c
iter:  15 20:17:54  -186.290153c -7.26  -4.35c
iter:  16 20:20:50  -186.290176c -7.34  -4.30c
iter:  17 20:23:43  -186.290224c -7.49c -4.47c

Converged after 17 iterations.

Dipole moment: (-34.991403, -1.697936, -0.005929) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -348.224690
Potential:      +72.078032
External:        +0.000000
XC:             +95.869427
Entropy (-ST):   -3.498181
Local:           -4.263902
--------------------------
Free energy:   -188.039314
Extrapolated:  -186.290224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45537    1.44922
  0   476     -0.43547    1.36637
  0   477     -0.41451    1.27238
  0   478     -0.39128    1.16182

  1   475     -0.37596    1.08643
  1   476     -0.37021    1.05787
  1   477     -0.36339    1.02381
  1   478     -0.34948    0.95431


Fermi level: -0.35863

No gap

Forces in eV/Ang:
  0 Pd   -0.00341   -0.00245   -0.00457
  1 Au    0.00807   -0.00016   -0.00179
  2 Pd    0.00550    0.00467   -0.02814
  3 Au   -0.00171   -0.00520    0.00887
  4 Pd   -0.00247    0.00224    0.02135
  5 Pd    0.00111   -0.00604   -0.00372
  6 Pd    0.00054    0.00424    0.01319
  7 Pd    0.00247   -0.00912   -0.01149
  8 Pd   -0.00679   -0.00434   -0.02610
  9 Pd   -0.00429   -0.00760    0.00514
 10 Pd    0.00566    0.00236    0.00719
 11 Pd    0.00496   -0.00586   -0.00138
 12 Pd    0.00151   -0.00081   -0.01440
 13 Pd   -0.00789   -0.00262    0.02583
 14 Au   -0.00526   -0.00397    0.00270
 15 Au   -0.00389    0.00577    0.00571
 16 Pd    0.00969    0.00464   -0.01272
 17 Pd    0.00356   -0.00580    0.00598
 18 Pd   -0.00856    0.00003   -0.00472
 19 Au   -0.00106    0.00398    0.02092
 20 Pd    0.00701    0.00721   -0.00806
 21 Pd   -0.00341   -0.00337    0.01176
 22 Au   -0.00362    0.00387   -0.00154
 23 Pd    0.00021   -0.00052    0.01723
 24 Pd    0.00127    0.00767   -0.00149
 25 Pd    0.00658    0.00664   -0.01577
 26 Pd    0.01269   -0.00006   -0.00819
 27 Pd   -0.00573   -0.00750   -0.02386
 28 Au    0.00583   -0.00607    0.01013
 29 Pd    0.00144    0.01062    0.01090
 30 Pd   -0.00449   -0.01042   -0.00552
 31 Au    0.00608    0.00350   -0.01805
 32 Pd    0.00824    0.00549    0.00124
 33 Pd   -0.00275    0.00046    0.01791
 34 Pd   -0.00724   -0.00400    0.00412
 35 Pd    0.00124   -0.00289    0.00818
 36 Pd    0.00175    0.00614   -0.01292
 37 Pd   -0.00188   -0.00487   -0.01208
 38 Pd   -0.00273    0.00161   -0.01251
 39 Pd   -0.00427   -0.00608    0.02708
 40 Au   -0.00271    0.00663    0.01506
 41 Au    0.00613   -0.00043    0.00271
 42 Pd    0.00530    0.00612   -0.00800
 43 Pd   -0.01003   -0.00502   -0.02257
 44 Au    0.00281   -0.00958    0.00835
 45 Pd    0.00396    0.00433   -0.00863
 46 Pd   -0.00572   -0.00646   -0.01565
 47 Pd    0.00207    0.00419   -0.01712
 48 Pd   -0.00140    0.00318    0.00990
 49 Pd    0.00042   -0.00440    0.00159
 50 Pd    0.00589    0.00770   -0.01384
 51 Au   -0.00357    0.00354    0.01859
 52 Pd    0.00130   -0.00072    0.01868
 53 Pd   -0.00021   -0.00151   -0.00224
 54 Pd   -0.00516    0.00650    0.00774
 55 Pd    0.00584    0.00472   -0.01419
 56 Pd   -0.01273   -0.00304   -0.00256
 57 Pd   -0.00069    0.00090    0.00984
 58 Pd   -0.00081    0.00395    0.01117
 59 Pd    0.00005   -0.00694   -0.00482
 60 Pd    0.00125   -0.00136   -0.01282
 61 Pd   -0.00188    0.00135    0.03349
 62 Au   -0.00946   -0.00025   -0.00458
 63 Au   -0.00338    0.00520    0.01132

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.018    60.018   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    303.909   303.909   1.2% |
Hamiltonian:                                36.903     0.197   0.0% |
 Atomic:                                     7.856     5.795   0.0% |
  XC Correction:                             2.061     2.061   0.0% |
 Calculate atomic Hamiltonians:             22.258    22.258   0.1% |
 Communicate:                                0.123     0.123   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 6.377     6.377   0.0% |
LCAO initialization:                       280.215     0.418   0.0% |
 LCAO eigensolver:                          12.440     0.011   0.0% |
  Calculate projections:                     0.247     0.247   0.0% |
  DenseAtomicCorrection:                     0.149     0.149   0.0% |
  Distribute overlap matrix:                 0.037     0.037   0.0% |
  Orbital Layouts:                           3.220     3.220   0.0% |
  Potential matrix:                          8.690     8.690   0.0% |
  Sum over cells:                            0.087     0.087   0.0% |
 LCAO to grid:                             264.891   264.891   1.1% |
 Set positions (LCAO WFS):                   2.465     0.529   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.469     1.469   0.0% |
  ST tci:                                    0.379     0.379   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                1.236     1.236   0.0% |
Redistribute:                                0.090     0.090   0.0% |
SCF-cycle:                               23874.537   931.286   3.8% |-|
 Davidson:                               20615.705  4134.330  16.8% |------|
  Apply H:                                1695.750  1661.042   6.7% |--|
   HMM T:                                   34.708    34.708   0.1% |
  Subspace diag:                          3223.303     0.053   0.0% |
   calc_h_matrix:                         2243.426   641.303   2.6% ||
    Apply H:                              1602.123  1566.062   6.4% |--|
     HMM T:                                 36.060    36.060   0.1% |
   diagonalize:                             75.459    75.459   0.3% |
   rotate_psi:                             904.366   904.366   3.7% ||
  calc. matrices:                         7260.155  3967.837  16.1% |-----|
   Apply H:                               3292.318  3222.717  13.1% |----|
    HMM T:                                  69.601    69.601   0.3% |
  diagonalize:                            2696.821  2696.821  10.9% |---|
  rotate_psi:                             1605.345  1605.345   6.5% |--|
 Density:                                 1486.908     0.011   0.0% |
  Atomic density matrices:                   4.671     4.671   0.0% |
  Mix:                                     615.174   615.174   2.5% ||
  Multipole moments:                         0.199     0.199   0.0% |
  Pseudo density:                          866.853   866.844   3.5% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              759.270     3.450   0.0% |
  Atomic:                                  130.670    84.231   0.3% |
   XC Correction:                           46.439    46.439   0.2% |
  Calculate atomic Hamiltonians:           480.461   480.461   1.9% ||
  Communicate:                               2.805     2.805   0.0% |
  Poisson:                                   1.789     1.789   0.0% |
  XC 3D grid:                              140.095   140.095   0.6% |
 Orthonormalize:                            81.368     0.004   0.0% |
  calc_s_matrix:                            15.243    15.243   0.1% |
  inverse-cholesky:                          1.106     1.106   0.0% |
  projections:                              44.518    44.518   0.2% |
  rotate_psi_s:                             20.497    20.497   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      94.010    94.010   0.4% |
-------------------------------------------------------------------
Total:                                             24650.920 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:24:36 2023
