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

User:   lacmarco@node058.cluster
Date:   Mon Mar 27 12:57:16 2023
Arch:   x86_64
Pid:    92673
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: 252.42 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     Pd     Pd               
                 Pd     Pd    PAu    PPd    Pd     Pd       
                                                            
            Au     Au    PAu    APd    Pd     Au            
       Pd     Pd    PAu    APd    Pd     Au                 
                          Pd     Pd     Pd     Au           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    PAu    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     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 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 13:04:35  -238.610423
iter:   2 13:06:53  -224.794344  -1.32  -1.20
iter:   3 13:09:08  -243.484186  -1.34  -1.26
iter:   4 13:11:26  -206.780130  -1.20  -1.22
iter:   5 13:13:43  -200.103049  -0.71  -1.39
iter:   6 13:16:05  -190.538847  -1.86  -1.74
iter:   7 13:18:22  -187.819057  -2.32  -1.78
iter:   8 13:20:40  -185.327853  -1.94  -1.86
iter:   9 13:22:57  -186.342205  -2.48  -2.02
iter:  10 13:24:56  -185.199486  -2.64  -2.05
iter:  11 13:26:47  -184.974078  -3.10  -2.15
iter:  12 13:28:42  -184.687657  -3.09  -2.19
iter:  13 13:30:38  -184.503328c -2.90  -2.33
iter:  14 13:32:36  -184.459886c -3.51  -2.47
iter:  15 13:34:34  -184.426595c -3.66  -2.60
iter:  16 13:37:03  -184.417619c -3.85  -2.74
iter:  17 13:39:49  -184.447381c -3.77  -2.79
iter:  18 13:42:42  -184.386461c -4.32  -2.80
iter:  19 13:45:32  -184.385944c -4.96  -3.09
iter:  20 13:48:20  -184.385886c -4.89  -3.13
iter:  21 13:51:08  -184.385628c -4.78  -3.21
iter:  22 13:53:59  -184.382878c -5.26  -3.38
iter:  23 13:56:41  -184.384686c -5.61  -3.55
iter:  24 13:59:11  -184.382662c -5.83  -3.53
iter:  25 14:01:48  -184.383429c -5.84  -3.70
iter:  26 14:04:14  -184.383236c -6.34  -3.75
iter:  27 14:06:46  -184.383208c -6.29  -3.81
iter:  28 14:09:19  -184.382873c -6.21  -3.90
iter:  29 14:11:50  -184.383623c -6.71  -3.97
iter:  30 14:14:19  -184.382932c -6.45  -3.96
iter:  31 14:16:49  -184.383170c -6.82  -4.02c
iter:  32 14:19:18  -184.383037c -6.87  -4.26c
iter:  33 14:21:48  -184.382987c -7.28  -4.33c
iter:  34 14:24:18  -184.382943c -7.21  -4.35c
iter:  35 14:26:47  -184.383204c -7.23  -4.46c
iter:  36 14:29:14  -184.382949c -7.64c -4.52c

Converged after 36 iterations.

Dipole moment: (-31.387476, -2.397828, -0.035833) |e|*Ang

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

Kinetic:       -299.561921
Potential:      +32.781316
External:        +0.000000
XC:             +88.391601
Entropy (-ST):   -3.427557
Local:           -4.280166
--------------------------
Free energy:   -186.096728
Extrapolated:  -184.382949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43166    1.42989
  0   476     -0.42114    1.38607
  0   477     -0.39718    1.27969
  0   478     -0.37382    1.16893

  1   475     -0.38184    1.20761
  1   476     -0.36532    1.12735
  1   477     -0.34222    1.01257
  1   478     -0.32979    0.95044


Fermi level: -0.33971

No gap

Forces in eV/Ang:
  0 Pd   -0.09069   -0.02880   -0.04036
  1 Pd    0.00218    0.05737   -0.05584
  2 Pd    0.07600   -0.03594   -0.04111
  3 Pd   -0.00727    0.02328    0.07406
  4 Pd   -0.00291    0.07474   -0.10405
  5 Pd   -0.06842    0.11483    0.02294
  6 Pd    0.09770   -0.02043   -0.12435
  7 Au   -0.00274    0.00258   -0.00966
  8 Pd    0.01159   -0.10594   -0.37351
  9 Au   -0.24762   -0.11245   -0.46630
 10 Pd    0.12760   -0.16796   -0.11704
 11 Pd    0.19907   -0.16233   -0.25632
 12 Pd   -0.03370    0.14887    0.09027
 13 Pd    0.07079   -0.12943   -0.00830
 14 Au    0.24013    0.10168    0.81679
 15 Au    0.19586   -0.12847    0.64660
 16 Pd    0.07728   -0.06417   -0.03038
 17 Pd    0.02831    0.03977    0.08548
 18 Pd   -0.00357   -0.00361    0.13352
 19 Pd   -0.00401   -0.01968    0.11038
 20 Pd   -0.08335   -0.13903    0.04077
 21 Pd    0.08645   -0.01862   -0.12220
 22 Pd   -0.09523   -0.06389   -0.10759
 23 Pd    0.09596    0.03301   -0.26932
 24 Au    0.12913    0.39074   -0.22999
 25 Pd   -0.02292   -0.05422   -0.10430
 26 Pd   -0.10407    0.15503   -0.11442
 27 Pd   -0.09403    0.10224   -0.07626
 28 Pd    0.13797    0.03090   -0.05773
 29 Pd   -0.18079   -0.04236    0.05837
 30 Au   -0.00608   -0.35296    0.43639
 31 Pd    0.08387    0.03028    0.05486
 32 Pd   -0.08852    0.05901   -0.17053
 33 Pd    0.00264    0.08034   -0.03959
 34 Pd    0.10717   -0.03462   -0.05357
 35 Pd   -0.00037    0.02870    0.07896
 36 Pd   -0.10077   -0.05744   -0.11078
 37 Pd   -0.00226   -0.04501    0.03042
 38 Pd   -0.00284    0.09756   -0.11772
 39 Au    0.11400    0.20176   -0.02104
 40 Pd   -0.08996   -0.16099   -0.09004
 41 Au   -0.16045   -0.02444   -0.23055
 42 Pd   -0.04076   -0.23448   -0.26391
 43 Pd    0.08442   -0.09080   -0.10854
 44 Pd   -0.14162    0.13908    0.15052
 45 Au   -0.10407    0.15716    0.50325
 46 Pd    0.02715    0.04767    0.21150
 47 Au   -0.19708   -0.13414    0.60570
 48 Pd    0.01650   -0.02307    0.09874
 49 Pd   -0.10466   -0.01370   -0.05593
 50 Pd   -0.09129   -0.07792   -0.04418
 51 Pd    0.09358    0.03427   -0.17107
 52 Pd    0.37253    0.02966    0.01988
 53 Au    0.23930   -0.26281   -0.23333
 54 Au   -0.24723    0.14660   -0.21126
 55 Pd   -0.33967   -0.11483   -0.26532
 56 Au   -0.15590    0.04243    0.17681
 57 Pd    0.18139    0.23277    0.10187
 58 Pd    0.09672    0.15607   -0.07646
 59 Pd   -0.07968    0.12176   -0.10535
 60 Pd   -0.15818   -0.22011   -0.04803
 61 Pd   -0.00393    0.20310    0.07460
 62 Pd    0.01733    0.01145   -0.07472
 63 Au    0.13275    0.05061    0.57392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693203   -0.002880    9.995964    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121254    2.463109    9.994416    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547400   -0.003594    9.995889    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957838    2.459700   10.007406    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377039    3.283970   12.306428    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951723    0.830607   12.319127    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549570    3.274453   12.304398    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120762    0.819382   12.315867    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540959    1.627654   14.596314    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.933803    4.084375   14.587035    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390089    1.621452   14.621961    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.816001    4.079387   14.608033    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211488    4.929631   16.959524    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803173    2.444430   16.949668    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.401343    4.924912   17.032177    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.978151    2.444525   17.015158    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547529    4.908327    9.996962    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961396    7.376093   10.008548    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376973    4.914384   10.013352    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795693    7.370148   10.011038    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206524    8.177338   12.320910    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804739    5.732006   12.304613    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367807    8.184851   12.306073    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968161    5.737169   12.289900    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.390243    6.592066   14.610666    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793802    9.004942   14.623235    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204451    6.568495   14.622223    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624220    9.020588   14.626039    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391126    0.003090   16.944725    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.615543    7.367880   16.956335    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539193   -0.035296   16.994137    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804480    7.375144   16.955983    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368478    0.005901    9.982947    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796358    2.465406    9.996041    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.875460   -0.003462    9.994643    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283470    2.460242   10.007896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.692194    3.270752   12.305755    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283281    0.814623   12.319875    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214574    3.286252   12.305061    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.807494    0.839300   12.314728    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205862    1.622149   14.624661    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.617578    4.093176   14.610610    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698196    1.614800   14.607274    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.129478    4.086540   14.622811    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525638    4.928652   16.965550    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.110630    2.473088   17.000823    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704987    4.919511   16.971648    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.263800    2.443959   17.011068    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216508    4.912437   10.009874    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623157    7.370746    9.994407    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693143    4.906952    9.995582    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130394    7.375544    9.982893    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.577053    8.194206   12.318820    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.144967    5.707588   12.293500    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.027664    8.205900   12.295707    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.599656    5.722386   12.290300    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.036797    6.557235   14.651346    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.489291    9.033641   14.643852    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549473    6.568599   14.626019    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950597    9.022540   14.623130    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.686453   -0.022011   16.945694    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958172    7.392426   16.957958    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866476    0.001145   16.943025    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.134311    7.377177   17.007890    ( 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 14:33:06  -204.962683  -1.46
iter:   2 14:35:43  -257.538767  -1.01  -1.68
iter:   3 14:38:21  -190.789422  -1.72  -1.42
iter:   4 14:41:00  -185.658578  -2.23  -2.03
iter:   5 14:43:36  -185.100477  -2.98  -2.32
iter:   6 14:46:13  -185.056231  -3.00  -2.43
iter:   7 14:48:50  -184.803644c -3.58  -2.41
iter:   8 14:51:27  -184.703857c -3.58  -2.62
iter:   9 14:54:05  -184.674691c -3.78  -2.82
iter:  10 14:56:45  -184.674320c -4.40  -3.02
iter:  11 14:59:23  -184.667058c -4.96  -3.06
iter:  12 15:02:01  -184.668935c -4.95  -3.14
iter:  13 15:05:21  -184.662421c -4.67  -3.18
iter:  14 15:07:55  -184.663236c -5.08  -3.31
iter:  15 15:10:12  -184.661315c -5.49  -3.49
iter:  16 15:12:20  -184.660895c -5.34  -3.51
iter:  17 15:14:28  -184.660016c -5.59  -3.67
iter:  18 15:16:36  -184.659851c -5.67  -3.65
iter:  19 15:18:44  -184.659284c -6.29  -3.91
iter:  20 15:21:10  -184.659801c -6.33  -3.93
iter:  21 15:24:18  -184.659412c -6.56  -4.07c
iter:  22 15:27:27  -184.659814c -6.51  -4.16c
iter:  23 15:30:40  -184.659662c -7.07  -4.24c
iter:  24 15:33:48  -184.659817c -7.17  -4.35c
iter:  25 15:36:57  -184.659688c -7.27  -4.34c
iter:  26 15:40:02  -184.659912c -7.39  -4.45c
iter:  27 15:43:03  -184.659787c -7.34  -4.47c
iter:  28 15:45:38  -184.659934c -7.71c -4.65c

Converged after 28 iterations.

Dipole moment: (-28.152654, 1.886449, -0.060153) |e|*Ang

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

Kinetic:       -318.164540
Potential:      +48.892847
External:        +0.000000
XC:             +90.630560
Entropy (-ST):   -3.436069
Local:           -4.300766
--------------------------
Free energy:   -186.377969
Extrapolated:  -184.659934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43651    1.42691
  0   476     -0.42604    1.38316
  0   477     -0.40022    1.26799
  0   478     -0.37850    1.16457

  1   475     -0.38860    1.21325
  1   476     -0.37366    1.14096
  1   477     -0.35123    1.02974
  1   478     -0.33803    0.96373


Fermi level: -0.34528

No gap

Forces in eV/Ang:
  0 Pd   -0.00668    0.00866   -0.01675
  1 Pd    0.00369    0.00227   -0.04000
  2 Pd    0.00920   -0.01597    0.00491
  3 Pd    0.00700   -0.00503   -0.00350
  4 Pd    0.04696    0.02274   -0.07660
  5 Pd    0.02099    0.03164   -0.08077
  6 Pd   -0.01820   -0.07608   -0.20419
  7 Au   -0.02361   -0.06061   -0.19097
  8 Pd   -0.00031   -0.05750    0.20863
  9 Au    0.17152    0.04947    0.23503
 10 Pd   -0.06665    0.04020    0.03884
 11 Pd   -0.16141    0.03096    0.02789
 12 Pd    0.03561    0.02487   -0.02952
 13 Pd    0.02299   -0.00388   -0.05151
 14 Au   -0.02312    0.02741    0.16463
 15 Au   -0.00646    0.02192    0.16309
 16 Pd    0.05211   -0.04194   -0.14102
 17 Pd    0.01429    0.01031   -0.03965
 18 Pd    0.02054    0.00077    0.00354
 19 Pd   -0.00684    0.00231    0.03611
 20 Pd   -0.09075    0.00198   -0.02401
 21 Pd   -0.03658   -0.02087   -0.03648
 22 Pd    0.03555    0.04783   -0.12593
 23 Pd    0.10373    0.02509   -0.10907
 24 Au   -0.04436   -0.17181    0.10504
 25 Pd    0.04056    0.09520    0.01809
 26 Pd   -0.02438    0.02167   -0.03650
 27 Pd   -0.02483    0.05607    0.01971
 28 Pd    0.03858   -0.04971   -0.04431
 29 Pd   -0.00779   -0.03810    0.04202
 30 Au   -0.04272    0.04150    0.17307
 31 Pd   -0.02821   -0.02774    0.03062
 32 Pd   -0.00568    0.06476   -0.09575
 33 Pd   -0.00107    0.02532   -0.06375
 34 Pd    0.01471    0.00046   -0.02040
 35 Pd   -0.01481   -0.01794    0.02234
 36 Pd   -0.02504   -0.02879   -0.05925
 37 Pd    0.01045    0.00496   -0.06459
 38 Pd   -0.01468   -0.03116   -0.11872
 39 Au    0.00657   -0.02591   -0.16922
 40 Pd    0.10200    0.03915    0.04337
 41 Au    0.05670   -0.10445    0.12271
 42 Pd   -0.04752    0.01866    0.12480
 43 Pd   -0.10763   -0.06067    0.03771
 44 Pd    0.09032    0.02240   -0.02163
 45 Au    0.00759   -0.07609    0.14031
 46 Pd   -0.05995   -0.00565    0.05038
 47 Au   -0.02441    0.00958    0.19750
 48 Pd   -0.02573   -0.02567   -0.06613
 49 Pd   -0.04752   -0.01378   -0.09595
 50 Pd   -0.03365   -0.01193   -0.06446
 51 Pd    0.03739    0.02735   -0.03889
 52 Pd   -0.04660    0.01283   -0.01365
 53 Au   -0.09333    0.10656   -0.01299
 54 Au    0.10240   -0.06216   -0.02744
 55 Pd    0.03755    0.02595   -0.07514
 56 Au    0.08136    0.06268   -0.02959
 57 Pd   -0.00590   -0.11025   -0.01525
 58 Pd   -0.03551    0.07860    0.01968
 59 Pd   -0.01597    0.06463   -0.03761
 60 Pd   -0.02210   -0.03224   -0.07726
 61 Pd    0.04318    0.02069   -0.00747
 62 Pd    0.01677   -0.00495    0.00409
 63 Au   -0.00080    0.03395    0.27429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690831   -0.002505    9.993466    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121681    2.464405    9.989201    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549765   -0.005928    9.995645    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958437    2.459604   10.008407    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381899    3.287729   12.296493    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952658    0.836035   12.311098    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549468    3.266115   12.280738    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.118242    0.813088   12.295706    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541141    1.619683   14.611252    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.947181    4.087477   14.603024    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385470    1.622560   14.623866    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802784    4.079631   14.606223    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214593    4.934980   16.958100    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806884    2.441636   16.944125    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.403353    4.929656   17.064471    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.981088    2.444449   17.044151    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554407    4.902755    9.981646    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963413    7.377905   10.005976    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379056    4.914398   10.016186    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794903    7.370027   10.016852    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.195491    8.174980   12.319150    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802506    5.729479   12.298542    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369769    8.188677   12.290912    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.980785    5.740403   12.273519    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.387983    6.581297   14.617414    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797623    9.013903   14.623204    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199980    6.573622   14.616293    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619886    9.028341   14.626694    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.397708   -0.001540   16.939024    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611393    7.363111   16.961809    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.534611   -0.037464   17.020296    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803076    7.372800   16.960199    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366251    0.013765    9.969782    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796295    2.469538    9.988641    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878976   -0.004053    9.991520    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281914    2.458894   10.011689    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687716    3.266680   12.297512    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284333    0.814311   12.313678    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212985    3.284792   12.290467    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.810284    0.840311   12.296634    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214874    1.623276   14.627537    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.620551    4.081796   14.619196    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692471    1.612427   14.615464    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119774    4.078517   14.624755    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532475    4.933561   16.966063    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.109504    2.468026   17.024788    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699214    4.919799   16.980821    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.257610    2.442486   17.042906    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214120    4.909325   10.004777    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.616254    7.369051    9.983336    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687939    4.904267    9.988023    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136033    7.379037    9.975668    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.579049    8.196095   12.317759    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.139616    5.713889   12.287836    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.033818    8.202100   12.288938    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.597319    5.722982   12.277543    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.042433    6.564576   14.651512    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.492019    9.026399   14.644136    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547542    6.579703   14.626668    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947457    9.031548   14.617250    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.681222   -0.029445   16.936724    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.962617    7.398337   16.958553    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868550    0.000838   16.942075    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.136676    7.381663   17.047176    ( 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 15:49:23  -188.227832  -2.20
iter:   2 15:51:56  -205.044924  -1.76  -2.04
iter:   3 15:54:29  -185.671690  -2.26  -1.72
iter:   4 15:57:02  -184.804759  -2.94  -2.42
iter:   5 15:59:33  -184.758904  -3.72  -2.82
iter:   6 16:02:05  -184.742240c -3.90  -2.92
iter:   7 16:04:37  -184.733096c -4.76  -3.05
iter:   8 16:07:10  -184.725745c -4.57  -3.16
iter:   9 16:09:42  -184.726944c -5.08  -3.35
iter:  10 16:12:14  -184.723975c -5.32  -3.36
iter:  11 16:14:47  -184.724508c -5.83  -3.48
iter:  12 16:17:19  -184.723284c -5.24  -3.53
iter:  13 16:19:50  -184.723377c -5.77  -3.72
iter:  14 16:22:23  -184.723166c -6.28  -3.83
iter:  15 16:24:55  -184.722982c -6.24  -3.82
iter:  16 16:27:25  -184.722515c -6.20  -4.01c
iter:  17 16:29:54  -184.723568c -6.19  -3.95
iter:  18 16:32:27  -184.722505c -6.60  -4.00c
iter:  19 16:35:02  -184.722562c -7.13  -4.29c
iter:  20 16:37:22  -184.722563c -7.29  -4.42c
iter:  21 16:39:34  -184.722689c -7.15  -4.48c
iter:  22 16:41:46  -184.722604c -7.65c -4.61c

Converged after 22 iterations.

Dipole moment: (-29.112128, 2.707996, -0.072650) |e|*Ang

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

Kinetic:       -325.152696
Potential:      +54.703695
External:        +0.000000
XC:             +91.772498
Entropy (-ST):   -3.439355
Local:           -4.326424
--------------------------
Free energy:   -186.442281
Extrapolated:  -184.722604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44182    1.42990
  0   476     -0.43093    1.38451
  0   477     -0.40431    1.26571
  0   478     -0.38277    1.16305

  1   475     -0.39291    1.21200
  1   476     -0.37683    1.13404
  1   477     -0.35650    1.03317
  1   478     -0.34374    0.96941


Fermi level: -0.34986

No gap

Forces in eV/Ang:
  0 Pd   -0.00327    0.01401   -0.08846
  1 Pd   -0.01488   -0.00091   -0.09178
  2 Pd    0.01371   -0.02088   -0.03996
  3 Pd    0.02356   -0.01003   -0.07450
  4 Pd   -0.00318   -0.00883    0.01290
  5 Pd    0.03148   -0.02816   -0.01502
  6 Pd   -0.00427    0.03506    0.04302
  7 Au    0.00031    0.02332    0.01444
  8 Pd   -0.02047    0.04834    0.12921
  9 Au   -0.02586   -0.00364    0.08604
 10 Pd   -0.01874    0.02224   -0.00620
 11 Pd   -0.03152    0.02143    0.04169
 12 Pd    0.00431   -0.00634   -0.03772
 13 Pd   -0.01147    0.02744   -0.02953
 14 Au   -0.01204   -0.01060    0.11737
 15 Au   -0.01147    0.01150    0.09619
 16 Pd    0.00143    0.00774   -0.09941
 17 Pd   -0.00373    0.00291   -0.08094
 18 Pd    0.02625    0.00160   -0.08076
 19 Pd   -0.00122   -0.00316   -0.03407
 20 Pd    0.02971    0.01681   -0.00980
 21 Pd   -0.00647   -0.01063    0.02581
 22 Pd    0.00638    0.00140    0.03003
 23 Pd   -0.03055   -0.02013    0.03346
 24 Au   -0.03685   -0.02658    0.04240
 25 Pd   -0.01530    0.02103    0.01373
 26 Pd    0.03307   -0.03575   -0.02532
 27 Pd    0.00090    0.00019    0.01273
 28 Pd   -0.01357   -0.02969   -0.01923
 29 Pd    0.02046   -0.00528    0.00791
 30 Au   -0.00188    0.03688    0.11540
 31 Pd   -0.01973   -0.00929    0.01808
 32 Pd    0.00294    0.01173   -0.07159
 33 Pd   -0.00306    0.00944   -0.10989
 34 Pd   -0.00036   -0.00040   -0.05646
 35 Pd   -0.00617   -0.02440   -0.04237
 36 Pd    0.00664    0.00395    0.00802
 37 Pd    0.00420    0.01571   -0.02112
 38 Pd   -0.00035   -0.00261    0.01739
 39 Au   -0.02933   -0.03728   -0.01029
 40 Pd    0.00555    0.04223   -0.01117
 41 Au   -0.01081    0.01081    0.04936
 42 Pd    0.02284    0.03554    0.08241
 43 Pd    0.02009   -0.03279    0.01213
 44 Pd    0.04034   -0.00068   -0.02778
 45 Au    0.00404   -0.03110    0.07883
 46 Pd   -0.00678   -0.00012    0.02076
 47 Au    0.02398    0.01838    0.13145
 48 Pd   -0.02484   -0.00830   -0.09929
 49 Pd   -0.00473    0.00651   -0.06184
 50 Pd    0.00509    0.01087   -0.06171
 51 Pd    0.01402    0.00815   -0.03333
 52 Pd   -0.04125   -0.00358   -0.02372
 53 Au    0.00540   -0.00371   -0.00608
 54 Au    0.00166    0.01148   -0.03436
 55 Pd    0.04552    0.00983    0.03126
 56 Au    0.02192    0.00141    0.03374
 57 Pd   -0.03398   -0.03864   -0.02789
 58 Pd   -0.02720   -0.01860    0.02506
 59 Pd    0.04591   -0.02851   -0.05485
 60 Pd    0.00378    0.01115   -0.02675
 61 Pd    0.01666   -0.00861   -0.00420
 62 Pd    0.00694   -0.00849    0.02434
 63 Au   -0.02183   -0.01925    0.14210

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688874   -0.000631    9.980126    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119821    2.465156    9.974261    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553052   -0.009921    9.989808    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961845    2.458347    9.999075    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383309    3.288455   12.293761    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956877    0.835019   12.306111    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549488    3.267581   12.276728    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.117299    0.813883   12.289881    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538484    1.622546   14.632221    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.947143    4.087428   14.617873    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381971    1.624924   14.622976    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794706    4.081590   14.609549    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216153    4.937146   16.952983    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807205    2.443469   16.937898    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.404058    4.930696   17.098326    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.981935    2.445148   17.072717    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557753    4.901253    9.961952    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963863    7.379261    9.994468    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383427    4.914599   10.007093    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794407    7.369417   10.015145    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.194775    8.175461   12.317402    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801332    5.726930   12.298941    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370770    8.189917   12.288495    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.982079    5.739105   12.270038    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.382920    6.576098   14.624296    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796843    9.019866   14.624385    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202106    6.571716   14.609796    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.617727    9.032017   14.628187    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.399285   -0.007181   16.933821    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611410    7.360279   16.965379    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.532554   -0.035572   17.049018    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800387    7.370827   16.964655    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.365214    0.018780    9.953800    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795869    2.472945    9.970488    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880983   -0.004562    9.982237    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280469    2.455223   10.007864    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686242    3.265280   12.294716    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285296    0.816046   12.308606    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212309    3.284516   12.286470    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.808090    0.836923   12.288140    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.218501    1.628431   14.626519    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.619155    4.078747   14.627733    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693133    1.614838   14.628156    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119357    4.070348   14.626447    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539692    4.936269   16.963448    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.108939    2.462859   17.048100    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696250    4.920208   16.988580    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.257219    2.443554   17.077123    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209910    4.906842    9.989872    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612266    7.369201    9.970247    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686036    4.904211    9.976378    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.140734    7.381720    9.967203    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.576622    8.196526   12.314234    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.139878    5.714068   12.283291    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.034778    8.203180   12.280242    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.600417    5.723801   12.275179    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.046571    6.567868   14.657362    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.489608    9.019862   14.641096    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543713    6.582446   14.629845    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952014    9.031903   14.606787    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.678690   -0.032223   16.929300    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966579    7.400766   16.958698    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870411   -0.000366   16.944551    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.135469    7.381081   17.085502    ( 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 16:45:00  -186.081919  -2.44
iter:   2 16:47:56  -189.627504  -2.25  -2.22
iter:   3 16:51:02  -185.554493  -2.61  -2.01
iter:   4 16:54:07  -184.791212  -3.71  -2.41
iter:   5 16:57:11  -184.774019  -4.20  -2.99
iter:   6 17:00:18  -184.766257c -4.27  -3.06
iter:   7 17:03:23  -184.759147c -4.76  -3.17
iter:   8 17:05:56  -184.756327c -4.92  -3.33
iter:   9 17:08:27  -184.757250c -5.55  -3.46
iter:  10 17:10:59  -184.755810c -5.64  -3.48
iter:  11 17:13:39  -184.755327c -5.70  -3.52
iter:  12 17:16:18  -184.755053c -5.80  -3.69
iter:  13 17:18:58  -184.754463c -6.05  -3.81
iter:  14 17:21:37  -184.754554c -6.20  -3.90
iter:  15 17:24:14  -184.754568c -6.45  -4.07c
iter:  16 17:26:52  -184.754126c -6.58  -4.12c
iter:  17 17:29:30  -184.754225c -6.59  -4.00c
iter:  18 17:32:09  -184.754190c -7.02  -4.35c
iter:  19 17:34:47  -184.754194c -7.34  -4.39c
iter:  20 17:37:26  -184.754285c -7.12  -4.49c
iter:  21 17:40:07  -184.754320c -7.62c -4.65c

Converged after 21 iterations.

Dipole moment: (-29.099727, 3.075852, -0.077630) |e|*Ang

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

Kinetic:       -333.484138
Potential:      +61.598792
External:        +0.000000
XC:             +93.197433
Entropy (-ST):   -3.434158
Local:           -4.349328
--------------------------
Free energy:   -186.471399
Extrapolated:  -184.754320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44781    1.43295
  0   476     -0.43524    1.38054
  0   477     -0.40898    1.26304
  0   478     -0.38733    1.15974

  1   475     -0.39777    1.21014
  1   476     -0.38042    1.12590
  1   477     -0.36147    1.03182
  1   478     -0.34963    0.97262


Fermi level: -0.35511

No gap

Forces in eV/Ang:
  0 Pd    0.01868    0.00164   -0.04916
  1 Pd    0.00309   -0.00490   -0.03724
  2 Pd   -0.00710    0.00370   -0.02411
  3 Pd    0.00138    0.00314   -0.04421
  4 Pd   -0.02586   -0.01862    0.01178
  5 Pd   -0.02963    0.00050    0.01690
  6 Pd    0.01124    0.01612    0.05453
  7 Au    0.03123    0.05488    0.05137
  8 Pd    0.00071    0.02472    0.03951
  9 Au   -0.03358   -0.02124    0.01468
 10 Pd   -0.00749    0.00481   -0.00472
 11 Pd    0.00613    0.02083    0.03195
 12 Pd   -0.02012   -0.01403   -0.01374
 13 Pd   -0.01313    0.01570   -0.01145
 14 Au   -0.00251   -0.01629    0.04827
 15 Au    0.00340   -0.00380    0.03637
 16 Pd   -0.01357    0.01699   -0.02275
 17 Pd    0.00212   -0.00964   -0.03899
 18 Pd   -0.00025    0.00525   -0.05453
 19 Pd   -0.00479   -0.00043   -0.03042
 20 Pd    0.04621    0.01881   -0.01139
 21 Pd    0.00793    0.00282    0.00742
 22 Pd   -0.00130   -0.01896    0.01930
 23 Pd   -0.05352   -0.02172    0.03222
 24 Au    0.00916    0.00298    0.01621
 25 Pd    0.01944   -0.03127    0.02332
 26 Pd    0.01167   -0.00682    0.00561
 27 Pd   -0.01913   -0.01377    0.01652
 28 Pd   -0.02772    0.00218   -0.00812
 29 Pd    0.00505    0.02201   -0.01051
 30 Au    0.01727   -0.00684    0.03244
 31 Pd    0.01487    0.00762   -0.01555
 32 Pd    0.02011   -0.02038   -0.04052
 33 Pd    0.00321   -0.01771   -0.04757
 34 Pd   -0.01970    0.00655   -0.04269
 35 Pd   -0.00469    0.00047   -0.04658
 36 Pd    0.01809    0.02097    0.01586
 37 Pd    0.00042    0.01112   -0.00653
 38 Pd   -0.00814    0.01072    0.02001
 39 Au   -0.00352    0.00962   -0.00084
 40 Pd   -0.02160   -0.00866    0.00123
 41 Au    0.00870    0.02536    0.00926
 42 Pd    0.01382    0.04503    0.02794
 43 Pd    0.00973    0.01766    0.02126
 44 Pd   -0.01699   -0.01208    0.00100
 45 Au    0.00083    0.02478    0.04381
 46 Pd    0.03503   -0.01083   -0.00149
 47 Au    0.01587    0.01173    0.03843
 48 Pd    0.00815    0.00677   -0.03663
 49 Pd    0.02431   -0.00367   -0.02036
 50 Pd    0.01162    0.01800   -0.02167
 51 Pd   -0.01182   -0.00609   -0.02048
 52 Pd   -0.01495   -0.01738   -0.04040
 53 Au    0.01214   -0.02470   -0.01868
 54 Au   -0.02958   -0.01240   -0.03076
 55 Pd    0.03291   -0.00732    0.00855
 56 Au    0.01643   -0.03012    0.03062
 57 Pd   -0.00465    0.01261    0.00834
 58 Pd   -0.03374   -0.03484    0.02868
 59 Pd    0.00132   -0.02593   -0.02090
 60 Pd    0.01336    0.02883    0.01133
 61 Pd   -0.02404   -0.02160   -0.00341
 62 Pd   -0.00609   -0.00564   -0.02393
 63 Au   -0.00498   -0.02711    0.02194

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690667    0.000005    9.970691    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119996    2.464836    9.965656    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553068   -0.010537    9.985503    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962744    2.458521    9.991608    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380979    3.286731   12.293050    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953816    0.835875   12.305990    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550936    3.268444   12.278984    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120887    0.820256   12.291991    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538145    1.624937   14.644291    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.945283    4.085200   14.625768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379391    1.626298   14.622614    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791495    4.084896   14.614263    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214311    4.936553   16.949905    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806146    2.445459   16.934213    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.404082    4.929513   17.116425    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.982987    2.444817   17.087756    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557762    4.902270    9.952543    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964597    7.378512    9.986642    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384553    4.915349    9.998584    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793524    7.369241   10.011769    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198859    8.177726   12.315194    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801726    5.726398   12.298932    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371198    8.188330   12.287865    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.977403    5.736532   12.270836    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.382773    6.573314   14.629112    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800083    9.018406   14.627806    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203268    6.571344   14.608363    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.613990    9.032208   14.630856    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396976   -0.008768   16.930763    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611414    7.361884   16.965585    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.533666   -0.036373   17.063137    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801617    7.371051   16.964095    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367386    0.018356    9.943122    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796215    2.471879    9.959497    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879270   -0.003856    9.974275    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279286    2.454374   10.001563    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687642    3.267135   12.294874    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285722    0.817822   12.305640    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210787    3.285584   12.285775    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.807695    0.837710   12.283113    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217976    1.628465   14.627110    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.620752    4.079500   14.632246    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694054    1.621045   14.635867    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118704    4.069844   14.630056    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540033    4.935956   16.963138    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.108800    2.464259   17.062359    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699363    4.918839   16.991350    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.258239    2.445128   17.093990    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209817    4.906748    9.981286    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613612    7.368416    9.963136    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686341    4.906175    9.970001    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.140969    7.382007    9.961680    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.574334    8.194588   12.307933    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.140406    5.712110   12.279029    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.032257    8.200877   12.273398    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.605171    5.723134   12.273653    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.050683    6.565733   14.662456    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488970    9.018916   14.641691    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538050    6.580227   14.634452    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952434    9.030096   14.601076    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.679156   -0.030087   16.927863    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964861    7.399269   16.958330    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870295   -0.001405   16.941604    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.134956    7.378132   17.102288    ( 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 17:43:55  -185.306421  -2.84
iter:   2 17:46:30  -186.207570  -2.77  -2.45
iter:   3 17:49:06  -185.244209  -3.04  -2.28
iter:   4 17:51:42  -184.787966  -3.87  -2.48
iter:   5 17:54:00  -184.772978c -4.66  -3.11
iter:   6 17:56:10  -184.768216c -4.74  -3.26
iter:   7 17:58:22  -184.767204c -5.10  -3.37
iter:   8 18:00:33  -184.764811c -5.26  -3.49
iter:   9 18:03:23  -184.764586c -5.96  -3.66
iter:  10 18:06:32  -184.764531c -6.13  -3.71
iter:  11 18:09:41  -184.764225c -5.82  -3.80
iter:  12 18:12:50  -184.764705c -6.35  -3.92
iter:  13 18:16:04  -184.764042c -6.59  -4.01c
iter:  14 18:19:15  -184.764192c -6.69  -4.15c
iter:  15 18:22:29  -184.763895c -6.69  -4.29c
iter:  16 18:25:42  -184.763962c -7.11  -4.35c
iter:  17 18:28:38  -184.763883c -7.30  -4.49c
iter:  18 18:31:13  -184.764056c -7.32  -4.59c
iter:  19 18:33:51  -184.763876c -7.69c -4.49c

Converged after 19 iterations.

Dipole moment: (-29.251375, 3.256343, -0.079060) |e|*Ang

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

Kinetic:       -338.562405
Potential:      +65.852872
External:        +0.000000
XC:             +94.020768
Entropy (-ST):   -3.431495
Local:           -4.359363
--------------------------
Free energy:   -186.479624
Extrapolated:  -184.763876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45057    1.43307
  0   476     -0.43720    1.37722
  0   477     -0.41158    1.26243
  0   478     -0.39006    1.15972

  1   475     -0.40043    1.20979
  1   476     -0.38214    1.12090
  1   477     -0.36362    1.02893
  1   478     -0.35242    0.97290


Fermi level: -0.35784

No gap

Forces in eV/Ang:
  0 Pd    0.01576   -0.00001    0.00009
  1 Pd    0.00452    0.00221   -0.00115
  2 Pd   -0.00508    0.00774   -0.00923
  3 Pd   -0.00492    0.00373   -0.01425
  4 Pd   -0.01412    0.00206   -0.00066
  5 Pd   -0.00083   -0.00520    0.00686
  6 Pd    0.00987    0.01682    0.02593
  7 Au   -0.01199    0.01025    0.04297
  8 Pd   -0.00526    0.00417    0.03042
  9 Au   -0.01169   -0.00642   -0.00507
 10 Pd    0.00152   -0.00758   -0.00658
 11 Pd    0.01627    0.00341    0.00404
 12 Pd   -0.00796   -0.00642    0.00858
 13 Pd   -0.00102   -0.00377    0.00467
 14 Au   -0.00633    0.00010    0.01603
 15 Au    0.00089   -0.00738    0.00900
 16 Pd   -0.00950    0.00689    0.00378
 17 Pd    0.00366   -0.00644   -0.01208
 18 Pd   -0.00584    0.00101   -0.01202
 19 Pd    0.00317    0.00004   -0.01483
 20 Pd    0.00905    0.00564   -0.01279
 21 Pd    0.00318    0.00540   -0.00846
 22 Pd    0.00773   -0.00223    0.00900
 23 Pd   -0.01597   -0.01050    0.02025
 24 Au   -0.00733    0.00716   -0.00862
 25 Pd   -0.00095   -0.00937    0.00241
 26 Pd    0.01945   -0.00486   -0.00533
 27 Pd    0.00653   -0.01851   -0.00288
 28 Pd   -0.00644    0.00527    0.00438
 29 Pd    0.00832    0.00308   -0.00513
 30 Au    0.00451    0.00325    0.00114
 31 Pd    0.00426    0.00254   -0.00416
 32 Pd    0.00382   -0.01700   -0.01225
 33 Pd    0.00061   -0.00526   -0.01241
 34 Pd   -0.00161    0.00086   -0.02824
 35 Pd    0.00513    0.00977   -0.02140
 36 Pd    0.00229    0.00954   -0.00143
 37 Pd    0.01568    0.00195   -0.00670
 38 Pd   -0.00182    0.01678    0.01340
 39 Au   -0.01287   -0.00408    0.01024
 40 Pd   -0.00924   -0.00041   -0.00403
 41 Au   -0.01659    0.00773   -0.01198
 42 Pd    0.00379    0.00592    0.00651
 43 Pd    0.01525    0.01030    0.01286
 44 Pd   -0.01213   -0.01302    0.02995
 45 Au    0.01085    0.01330    0.02083
 46 Pd    0.01235   -0.00156    0.01376
 47 Au   -0.00617    0.00144   -0.00667
 48 Pd    0.01112    0.00796   -0.00026
 49 Pd    0.01075   -0.00436   -0.01681
 50 Pd    0.00881    0.00138   -0.01354
 51 Pd   -0.00683   -0.00890   -0.02650
 52 Pd   -0.00383   -0.00671   -0.02250
 53 Au    0.00878   -0.01640   -0.00520
 54 Au   -0.00967    0.01345    0.01453
 55 Pd    0.00068   -0.01310    0.00359
 56 Au   -0.00553    0.00656    0.00172
 57 Pd   -0.01334    0.00633   -0.01237
 58 Pd   -0.00352   -0.01376    0.00517
 59 Pd    0.00620   -0.01594   -0.01069
 60 Pd    0.00403    0.01418    0.01253
 61 Pd   -0.01366   -0.00847   -0.00028
 62 Pd   -0.00528   -0.00130   -0.02236
 63 Au   -0.00642   -0.00078   -0.01713

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    41.543    41.543   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    221.225   221.225   1.1% |
Hamiltonian:                                24.963     0.100   0.0% |
 Atomic:                                     3.574     2.174   0.0% |
  XC Correction:                             1.400     1.400   0.0% |
 Calculate atomic Hamiltonians:             16.289    16.289   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 4.942     4.942   0.0% |
LCAO initialization:                       236.600     0.399   0.0% |
 LCAO eigensolver:                           9.817     0.004   0.0% |
  Calculate projections:                     0.190     0.190   0.0% |
  DenseAtomicCorrection:                     0.105     0.105   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           1.523     1.523   0.0% |
  Potential matrix:                          7.864     7.864   0.0% |
  Sum over cells:                            0.104     0.104   0.0% |
 LCAO to grid:                             224.114   224.114   1.1% |
 Set positions (LCAO WFS):                   2.271     0.527   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.276     1.276   0.0% |
  ST tci:                                    0.376     0.376   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                0.735     0.735   0.0% |
Redistribute:                                0.064     0.064   0.0% |
SCF-cycle:                               19641.278   434.936   2.1% ||
 Davidson:                               17225.965  3284.226  16.2% |-----|
  Apply H:                                1542.282  1516.840   7.5% |--|
   HMM T:                                   25.441    25.441   0.1% |
  Subspace diag:                          2814.163     0.043   0.0% |
   calc_h_matrix:                         1999.390   479.547   2.4% ||
    Apply H:                              1519.843  1494.558   7.4% |--|
     HMM T:                                 25.285    25.285   0.1% |
   diagonalize:                             78.804    78.804   0.4% |
   rotate_psi:                             735.926   735.926   3.6% ||
  calc. matrices:                         6237.746  3191.609  15.8% |-----|
   Apply H:                               3046.137  2996.082  14.8% |-----|
    HMM T:                                  50.055    50.055   0.2% |
  diagonalize:                            2071.016  2071.016  10.2% |---|
  rotate_psi:                             1276.533  1276.533   6.3% |--|
 Density:                                 1296.237     0.009   0.0% |
  Atomic density matrices:                   3.193     3.193   0.0% |
  Mix:                                     557.481   557.481   2.8% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          735.418   735.410   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              630.230     2.779   0.0% |
  Atomic:                                   94.905    60.100   0.3% |
   XC Correction:                           34.805    34.805   0.2% |
  Calculate atomic Hamiltonians:           405.744   405.744   2.0% ||
  Communicate:                               0.597     0.597   0.0% |
  Poisson:                                   1.496     1.496   0.0% |
  XC 3D grid:                              124.708   124.708   0.6% |
 Orthonormalize:                            53.911     0.003   0.0% |
  calc_s_matrix:                             9.464     9.464   0.0% |
  inverse-cholesky:                          0.775     0.775   0.0% |
  projections:                              30.029    30.029   0.1% |
  rotate_psi_s:                             13.640    13.640   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      73.068    73.068   0.4% |
-------------------------------------------------------------------
Total:                                             20239.479 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 18:34:35 2023
