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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 06:26:06 2023
Arch:   x86_64
Pid:    6029
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 ...

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

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

Reference energy: -8387214.729386

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): 33971, 34027
  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: 42*35*140 grid
  Fine grid: 84*70*280 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 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.34 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:28:13  -145.984131
iter:   2 06:29:04  -137.701960  -1.26  -1.20
iter:   3 06:29:53  -134.624969  -1.65  -1.26
iter:   4 06:30:44  -166.284760  -0.92  -1.28
iter:   5 06:31:35  -132.969502  -0.73  -1.21
iter:   6 06:32:48  -121.852839  -1.42  -1.59
iter:   7 06:34:12  -115.723059  -1.67  -1.77
iter:   8 06:35:00  -114.661462  -2.42  -1.80
iter:   9 06:35:43  -114.327885  -1.98  -1.88
iter:  10 06:36:34  -112.790668  -2.56  -1.94
iter:  11 06:37:25  -112.566470  -2.59  -2.08
iter:  12 06:38:15  -112.615527c -3.17  -2.16
iter:  13 06:39:04  -112.391622c -3.36  -2.15
iter:  14 06:39:50  -112.314181  -2.94  -2.25
iter:  15 06:40:39  -112.243116c -3.28  -2.37
iter:  16 06:41:28  -112.280446c -3.84  -2.51
iter:  17 06:42:18  -112.234690c -3.96  -2.52
iter:  18 06:43:07  -112.195014c -3.61  -2.62
iter:  19 06:43:57  -112.197211c -3.92  -2.90
iter:  20 06:44:45  -112.188826c -4.42  -2.98
iter:  21 06:45:34  -112.186770c -5.10  -3.19
iter:  22 06:46:22  -112.188415c -4.80  -3.30
iter:  23 06:47:11  -112.187126c -5.16  -3.29
iter:  24 06:47:58  -112.185885c -5.46  -3.44
iter:  25 06:48:48  -112.185141c -5.93  -3.64
iter:  26 06:49:37  -112.185639c -6.22  -3.74
iter:  27 06:50:25  -112.185263c -5.87  -3.76
iter:  28 06:51:14  -112.185209c -6.56  -3.85
iter:  29 06:52:03  -112.185204c -6.36  -3.92
iter:  30 06:52:53  -112.185080c -6.61  -4.03c
iter:  31 06:53:42  -112.185149c -6.71  -4.18c
iter:  32 06:54:32  -112.185279c -7.11  -4.30c
iter:  33 06:55:21  -112.185144c -7.47c -4.41c

Converged after 33 iterations.

Dipole moment: (1.019224, -0.606295, 0.156506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -186.171872
Potential:      +20.552158
External:        +0.000000
XC:             +57.329290
Entropy (-ST):   -2.206723
Local:           -2.791359
--------------------------
Free energy:   -113.288506
Extrapolated:  -112.185144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40405    1.42744
  0   291     -0.38481    1.34567
  0   292     -0.35915    1.22816
  0   293     -0.31869    1.02994

  1   290     -0.38464    1.34492
  1   291     -0.34104    1.14076
  1   292     -0.32955    1.08403
  1   293     -0.29489    0.91118


Fermi level: -0.31270

No gap

Forces in eV/Ang:
  0 Au   -0.20267   -0.08885   -0.14066
  1 Pd    0.17276    0.08511   -0.02424
  2 Pd   -0.03973   -0.05253    0.09558
  3 Pd    0.19921    0.10795    0.01925
  4 Au   -0.35539    0.31239   -0.71128
  5 Pd   -0.42847   -0.04530   -0.21313
  6 Au    0.31443    0.21896   -0.02948
  7 Au   -0.22476   -0.07288    0.32922
  8 Pd    0.16245   -0.06044    0.07940
  9 Pd    0.32306   -0.11264    0.34593
 10 Pd   -0.21554    0.00643    0.34960
 11 Pd    0.00724    0.03108    0.06650
 12 Pd   -0.00041   -0.06642   -0.01133
 13 Pd   -0.11272   -0.11758    0.02993
 14 Pd    0.12506   -0.08489   -0.10693
 15 Pd   -0.09640   -0.07522   -0.23429
 16 Pd   -0.13701   -0.00094   -0.11467
 17 Pd   -0.01393    0.05152   -0.17736
 18 Au    0.04667   -0.03222    0.47433
 19 Au    0.18381    0.16451    0.57422
 20 Pd    0.18687   -0.07207    0.03496
 21 Pd    0.06580   -0.15840   -0.03904
 22 Pd    0.10549    0.09730   -0.10498
 23 Pd   -0.07656   -0.07470   -0.11006
 24 Pd    0.00968   -0.16219    0.10342
 25 Au    0.50272   -0.28236   -0.49342
 26 Pd    0.01520    0.13567    0.03582
 27 Pd   -0.29838   -0.00077   -0.15546
 28 Pd    0.08414   -0.14695    0.27865
 29 Pd   -0.05408    0.06562    0.17550
 30 Pd   -0.01733    0.24572    0.30365
 31 Pd    0.09045   -0.09814   -0.18419
 32 Pd    0.10923    0.13647   -0.08833
 33 Pd    0.04012    0.09075   -0.24666
 34 Pd   -0.04661    0.00566    0.02743
 35 Pd    0.06017   -0.00235    0.24835
 36 Au   -0.11020    0.05110    0.40293
 37 Pd   -0.07317    0.11090   -0.30309
 38 Pd   -0.30269   -0.10346   -0.44694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.259382   -0.008885   10.054948    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091757    2.206723   10.066590    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583427    4.024802   10.897797    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812488    1.842639   10.890164    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.244110    3.694926   11.636336    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441969    1.460945   11.686151    ( 0.0000,  0.0000,  0.0000)
   6 Au     9.003341    3.319214   12.523742    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.154589    1.091818   12.559612    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706229    2.924906   13.353855    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.927458    0.721473   13.380508    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360679    2.565223   14.200100    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588124    0.369477   14.171790    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074441    2.191570   14.983232    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268376   -0.011758   14.987358    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805073    1.823355   15.792897    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577760    4.022533   15.780162    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471115    1.465380   16.611349    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278256    3.668839   16.605080    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.181732    1.095884   17.489474    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990279    3.313769   17.499463    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913838    0.725531   18.264762    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696564    2.915109   18.257363    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597949    0.376099   19.069994    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374576    2.557111   19.069486    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870282    4.380205   10.079356    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714419    6.566400   10.019672    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383753    6.241835   10.891821    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044644    5.861821   11.691919    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775145    5.480835   12.554555    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479408    5.135723   13.363465    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175332    4.787365   14.195505    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673191    6.584822   14.965946    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880237    4.410071   14.975532    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386245    6.237342   15.778925    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.069821    5.862464   16.625559    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772747    5.495295   17.466876    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.473796    5.134272   18.301559    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.169748    4.773882   19.050182    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.941629    6.950658   19.035798    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:56:53  -119.442414  -1.46
iter:   2 06:57:47  -151.315253  -1.21  -1.80
iter:   3 06:58:36  -116.474562  -1.88  -1.43
iter:   4 06:59:26  -112.787253  -2.24  -1.97
iter:   5 07:00:15  -112.581549  -2.91  -2.41
iter:   6 07:00:50  -112.510444c -3.27  -2.54
iter:   7 07:01:25  -112.468457c -3.56  -2.68
iter:   8 07:01:59  -112.464608c -3.69  -2.83
iter:   9 07:02:35  -112.470531c -4.21  -2.90
iter:  10 07:03:11  -112.451077c -4.63  -2.90
iter:  11 07:03:49  -112.448856c -4.71  -3.08
iter:  12 07:04:25  -112.448184c -4.46  -3.16
iter:  13 07:05:02  -112.447878c -5.03  -3.32
iter:  14 07:05:39  -112.446751c -5.06  -3.44
iter:  15 07:06:16  -112.447261c -5.41  -3.66
iter:  16 07:06:52  -112.446918c -5.47  -3.57
iter:  17 07:07:28  -112.446218c -5.99  -3.73
iter:  18 07:08:02  -112.446137c -6.04  -3.96
iter:  19 07:08:38  -112.445962c -6.49  -4.12c
iter:  20 07:09:14  -112.446017c -6.62  -4.15c
iter:  21 07:09:49  -112.445957c -6.89  -4.26c
iter:  22 07:10:25  -112.445969c -6.90  -4.36c
iter:  23 07:11:02  -112.446073c -7.17  -4.47c
iter:  24 07:11:38  -112.446017c -7.26  -4.35c
iter:  25 07:12:14  -112.446019c -7.52c -4.71c

Converged after 25 iterations.

Dipole moment: (0.238181, 0.683481, 0.005956) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -196.548374
Potential:      +29.635846
External:        +0.000000
XC:             +58.358496
Entropy (-ST):   -2.199905
Local:           -2.792035
--------------------------
Free energy:   -113.545972
Extrapolated:  -112.446019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41197    1.42489
  0   291     -0.39156    1.33778
  0   292     -0.36620    1.22109
  0   293     -0.32764    1.03200

  1   290     -0.38779    1.32099
  1   291     -0.34744    1.13023
  1   292     -0.33566    1.07198
  1   293     -0.30318    0.90996


Fermi level: -0.32124

No gap

Forces in eV/Ang:
  0 Au    0.04214   -0.01697    0.07707
  1 Pd    0.08037   -0.08888    0.18212
  2 Pd   -0.09247    0.02340    0.04922
  3 Pd    0.01831    0.00805    0.02666
  4 Au   -0.01612   -0.08989   -0.22252
  5 Pd   -0.06153   -0.00406   -0.10679
  6 Au   -0.19578   -0.06450    0.05221
  7 Au    0.00167    0.06391   -0.11934
  8 Pd    0.09599   -0.05261    0.02298
  9 Pd   -0.01268   -0.01280   -0.04176
 10 Pd    0.02564    0.05978   -0.04708
 11 Pd    0.08645   -0.00477   -0.04288
 12 Pd    0.04916    0.03421    0.15156
 13 Pd   -0.02620   -0.01344    0.13612
 14 Pd   -0.08712    0.06852    0.06089
 15 Pd   -0.04724    0.06773    0.09024
 16 Pd    0.04025   -0.00952   -0.00708
 17 Pd   -0.00744   -0.00524    0.00050
 18 Au    0.18066    0.09570    0.04052
 19 Au    0.10092   -0.00813    0.21463
 20 Pd    0.12429   -0.07587   -0.04725
 21 Pd    0.07369   -0.05559   -0.06043
 22 Pd   -0.03186    0.02478   -0.10930
 23 Pd   -0.06344    0.04329   -0.11105
 24 Pd    0.05238    0.05046    0.03607
 25 Au    0.05976   -0.02751   -0.14865
 26 Pd   -0.04906    0.12523   -0.00231
 27 Pd   -0.12110   -0.01434   -0.08839
 28 Pd    0.08618    0.10602   -0.06884
 29 Pd    0.10092   -0.06324    0.01037
 30 Pd    0.00149   -0.05322   -0.06026
 31 Pd   -0.05403    0.04512    0.11249
 32 Pd   -0.01853   -0.02241    0.17015
 33 Pd   -0.06237   -0.01787    0.05561
 34 Pd    0.02556   -0.02889   -0.07735
 35 Pd    0.12126   -0.03047    0.09809
 36 Au   -0.05783    0.00952    0.12003
 37 Pd   -0.13667    0.04584   -0.18517
 38 Pd   -0.22968   -0.11112   -0.15826

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.259821   -0.012728   10.060697    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104621    2.198435   10.086802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572046    4.026337   10.905455    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818857    1.845877   10.893613    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.234633    3.691410   11.595710    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.425752    1.459509   11.669412    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.987814    3.316579   12.529052    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149946    1.097526   12.553105    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720649    2.917616   13.358178    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932961    0.717594   13.383192    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358964    2.572167   14.202258    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598121    0.369603   14.168338    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080029    2.194037   15.000243    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262970   -0.015816   15.003497    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797844    1.829330   15.797530    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570309    4.028626   15.785397    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472751    1.464276   16.608077    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277109    3.669350   16.601323    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.203302    1.106086   17.504286    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.005720    3.316381   17.536244    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932005    0.715344   18.260135    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706368    2.905375   18.249644    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596590    0.381012   19.055294    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365707    2.560433   19.054477    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876453    4.382463   10.085686    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.732031    6.557196    9.992139    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378494    6.259009   10.892329    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024442    5.860172   11.678513    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.786765    5.489744   12.552710    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489735    5.129935   13.368419    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175128    4.786590   14.195174    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668985    6.587848   14.974791    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880475    4.410454   14.993003    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380007    6.237258   15.779951    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.071729    5.859297   16.617343    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787845    5.491776   17.483384    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.464844    5.136455   18.323888    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152616    4.781486   19.022585    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.908973    6.935783   19.008171    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:13:07  -114.941319  -2.05
iter:   2 07:13:43  -134.796621  -1.52  -2.01
iter:   3 07:14:19  -115.003406  -2.13  -1.58
iter:   4 07:14:55  -112.838519  -2.59  -2.13
iter:   5 07:15:32  -112.558484  -3.17  -2.53
iter:   6 07:16:08  -112.576945c -3.91  -2.87
iter:   7 07:16:45  -112.534772c -4.31  -2.83
iter:   8 07:17:21  -112.528270c -4.44  -3.09
iter:   9 07:17:57  -112.528511c -4.59  -3.22
iter:  10 07:18:33  -112.526252c -5.11  -3.33
iter:  11 07:19:09  -112.526156c -5.46  -3.45
iter:  12 07:19:44  -112.525721c -5.13  -3.53
iter:  13 07:20:20  -112.525523c -5.67  -3.69
iter:  14 07:20:56  -112.525828c -5.97  -3.84
iter:  15 07:21:32  -112.525388c -6.00  -3.80
iter:  16 07:22:08  -112.525459c -6.17  -3.98
iter:  17 07:22:43  -112.525291c -6.58  -4.13c
iter:  18 07:23:20  -112.525281c -6.56  -4.16c
iter:  19 07:23:55  -112.525252c -6.79  -4.26c
iter:  20 07:24:32  -112.525246c -7.15  -4.38c
iter:  21 07:25:07  -112.525278c -6.98  -4.39c
iter:  22 07:25:43  -112.525236c -7.36  -4.63c
iter:  23 07:26:19  -112.525264c -7.72c -4.86c

Converged after 23 iterations.

Dipole moment: (0.422806, 1.730330, -0.118616) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -196.749258
Potential:      +29.697563
External:        +0.000000
XC:             +58.400652
Entropy (-ST):   -2.193076
Local:           -2.777684
--------------------------
Free energy:   -113.621802
Extrapolated:  -112.525264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41810    1.42357
  0   291     -0.39719    1.33416
  0   292     -0.37219    1.21892
  0   293     -0.33334    1.02823

  1   290     -0.39094    1.30609
  1   291     -0.35122    1.11710
  1   292     -0.34044    1.06365
  1   293     -0.30808    0.90225


Fermi level: -0.32769

No gap

Forces in eV/Ang:
  0 Au    0.06997   -0.00920    0.06219
  1 Pd    0.07373   -0.08911    0.07826
  2 Pd   -0.04450    0.04657    0.02246
  3 Pd   -0.06331    0.02566    0.02773
  4 Au   -0.02668   -0.06872   -0.11327
  5 Pd    0.07672    0.01402   -0.05833
  6 Au   -0.03507    0.03126    0.11601
  7 Au   -0.02475   -0.01951    0.01705
  8 Pd   -0.05608    0.02081    0.02898
  9 Pd   -0.07315    0.02054   -0.03474
 10 Pd    0.09461    0.00768   -0.09209
 11 Pd    0.03546   -0.00233    0.00109
 12 Pd    0.00508    0.00751    0.06580
 13 Pd    0.05673    0.03233   -0.01333
 14 Pd   -0.03353    0.02559    0.01117
 15 Pd    0.01271    0.04627    0.07967
 16 Pd    0.06618   -0.01285   -0.04291
 17 Pd   -0.00666   -0.00589    0.00210
 18 Au    0.09665    0.05108    0.01686
 19 Au    0.04229    0.01365    0.13568
 20 Pd    0.05813   -0.02925    0.00053
 21 Pd    0.04672   -0.00557   -0.01055
 22 Pd   -0.06896   -0.00673   -0.06940
 23 Pd   -0.01571    0.02467   -0.06052
 24 Pd    0.01935    0.04799    0.05611
 25 Au   -0.02548    0.00932   -0.07087
 26 Pd   -0.05297    0.01081   -0.00130
 27 Pd    0.01159   -0.01526   -0.00348
 28 Pd   -0.03791    0.05378   -0.01542
 29 Pd    0.06723   -0.01993   -0.02317
 30 Pd   -0.00079   -0.06476   -0.10079
 31 Pd   -0.04104    0.01495    0.04801
 32 Pd   -0.01065   -0.03915    0.05224
 33 Pd   -0.01615   -0.03877    0.02144
 34 Pd    0.04862   -0.03306   -0.10275
 35 Pd    0.02935    0.01223    0.06603
 36 Au   -0.03163    0.00617    0.06384
 37 Pd   -0.11966    0.00305   -0.08203
 38 Pd   -0.12829   -0.06392   -0.06231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.268670   -0.017102   10.071300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.124580    2.181524   10.107605    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.559482    4.033928   10.913670    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813809    1.853021   10.899893    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.221196    3.683126   11.550131    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.425713    1.460599   11.649860    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.980307    3.323904   12.550043    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.140684    1.095524   12.558113    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719514    2.917253   13.365895    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.927735    0.717801   13.383546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370850    2.576338   14.192922    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608153    0.369719   14.168097    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083120    2.195312   15.017872    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268573   -0.013794   15.008229    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791179    1.834755   15.799696    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568010    4.037676   15.797332    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482410    1.461681   16.597955    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275338    3.669329   16.597570    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.228743    1.118220   17.519976    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.021655    3.322101   17.581998    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.951717    0.705325   18.258867    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719045    2.898215   18.244209    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586120    0.383294   19.036302    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358404    2.564783   19.036761    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882299    4.388983   10.099070    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.742231    6.550917    9.962063    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367793    6.269710   10.892840    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013869    5.856959   11.670262    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.786380    5.500132   12.553465    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504283    5.125245   13.369126    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174662    4.779099   14.182720    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661787    6.590122   14.983652    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880393    4.406092   15.007443    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375393    6.232105   15.780333    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079899    5.852608   16.597355    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799690    5.492355   17.504636    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.454370    5.139105   18.349377    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124754    4.786676   18.993404    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.870070    6.917653   18.980158    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:27:13  -113.689580  -2.07
iter:   2 07:27:49  -124.630455  -1.84  -2.18
iter:   3 07:28:25  -113.674363  -2.35  -1.72
iter:   4 07:29:01  -112.666763  -2.91  -2.27
iter:   5 07:29:38  -112.592981  -3.45  -2.75
iter:   6 07:30:14  -112.590543c -4.24  -2.93
iter:   7 07:30:50  -112.577588c -4.52  -3.01
iter:   8 07:31:39  -112.574663c -4.37  -3.16
iter:   9 07:32:31  -112.573150c -4.77  -3.29
iter:  10 07:33:25  -112.574668c -5.26  -3.46
iter:  11 07:34:18  -112.572178c -5.38  -3.43
iter:  12 07:35:12  -112.572270c -5.11  -3.62
iter:  13 07:36:05  -112.572122c -5.80  -3.77
iter:  14 07:36:59  -112.572097c -5.95  -3.86
iter:  15 07:37:52  -112.571759c -5.98  -3.92
iter:  16 07:38:44  -112.571652c -6.48  -4.18c
iter:  17 07:39:38  -112.571785c -6.75  -4.13c
iter:  18 07:40:30  -112.571749c -6.75  -4.22c
iter:  19 07:41:23  -112.571778c -6.98  -4.36c
iter:  20 07:42:17  -112.571792c -7.18  -4.47c
iter:  21 07:43:09  -112.571791c -7.34  -4.66c
iter:  22 07:44:04  -112.571788c -7.53c -4.77c

Converged after 22 iterations.

Dipole moment: (0.874476, 2.506016, -0.210950) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -196.163677
Potential:      +29.106655
External:        +0.000000
XC:             +58.336303
Entropy (-ST):   -2.183655
Local:           -2.759241
--------------------------
Free energy:   -113.663615
Extrapolated:  -112.571788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42763    1.42338
  0   291     -0.40307    1.31765
  0   292     -0.38151    1.21766
  0   293     -0.34547    1.04103

  1   290     -0.39715    1.29079
  1   291     -0.35908    1.10863
  1   292     -0.34580    1.04266
  1   293     -0.31623    0.89519


Fermi level: -0.33726

No gap

Forces in eV/Ang:
  0 Au    0.05802   -0.00007   -0.00057
  1 Pd    0.02928   -0.01418    0.02761
  2 Pd   -0.01251    0.02811    0.00889
  3 Pd   -0.03320    0.01567    0.04674
  4 Au    0.05029   -0.03009   -0.03805
  5 Pd    0.03510    0.01561    0.00329
  6 Au   -0.01937   -0.00075    0.02348
  7 Au    0.04181    0.01160    0.01613
  8 Pd   -0.01883    0.03086    0.01905
  9 Pd   -0.06190    0.00865   -0.01684
 10 Pd    0.00823    0.01128   -0.06848
 11 Pd   -0.02119    0.02437   -0.02081
 12 Pd   -0.00079    0.01257    0.02386
 13 Pd    0.05079    0.01411   -0.03531
 14 Pd    0.02479   -0.02448    0.01180
 15 Pd    0.05440   -0.01004    0.00387
 16 Pd    0.05088   -0.01167   -0.05366
 17 Pd    0.00724   -0.00326   -0.03572
 18 Au   -0.00261   -0.00458    0.01470
 19 Au    0.00274    0.02484    0.03738
 20 Pd   -0.03033    0.03235    0.01932
 21 Pd    0.00358    0.02552    0.01478
 22 Pd   -0.03588   -0.02731   -0.04010
 23 Pd    0.01983   -0.02919    0.00259
 24 Pd   -0.03005   -0.00026    0.04280
 25 Au   -0.04478    0.01087    0.00916
 26 Pd   -0.00686   -0.02499    0.00492
 27 Pd    0.00608   -0.03065    0.02928
 28 Pd   -0.02142    0.00789    0.02137
 29 Pd   -0.02673    0.01578   -0.03041
 30 Pd   -0.00539   -0.00810   -0.06044
 31 Pd    0.01313   -0.02915   -0.00264
 32 Pd    0.01267   -0.01349    0.03730
 33 Pd    0.03332   -0.03290   -0.02860
 34 Pd    0.02713   -0.02194   -0.08844
 35 Pd   -0.05065    0.03670    0.01554
 36 Au   -0.03907    0.00899    0.01686
 37 Pd   -0.05213   -0.01921    0.01939
 38 Pd   -0.02137   -0.00362    0.01704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.276882   -0.018289   10.073299    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132748    2.176440   10.116269    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554784    4.038602   10.916930    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809922    1.856479   10.906920    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.223848    3.678186   11.533407    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.427737    1.462455   11.645249    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.975493    3.324885   12.556618    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143606    1.097165   12.560503    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718796    2.920094   13.369936    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920380    0.718338   13.382234    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373222    2.579099   14.183813    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608185    0.372748   14.165233    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084095    2.197225   15.025267    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274883   -0.012345   15.006431    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792543    1.833151   15.801838    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573360    4.038400   15.799911    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490081    1.459748   16.589416    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275810    3.669044   16.592053    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.234662    1.120568   17.526277    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.026278    3.326455   17.598096    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.953191    0.706558   18.260562    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722534    2.899001   18.244304    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580145    0.380962   19.026844    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358662    2.562168   19.032647    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880210    4.390000   10.107101    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.740804    6.549973    9.955088    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364787    6.270302   10.893611    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010487    5.852568   11.670946    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785068    5.503460   12.556292    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504292    5.125902   13.366271    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173894    4.777174   14.173794    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661941    6.587139   14.985421    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882070    4.403987   15.015953    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378115    6.227419   15.776746    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084588    5.848592   16.582719    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797027    5.496522   17.511808    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.446942    5.140894   18.358157    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.112262    4.786074   18.988017    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.857708    6.912742   18.974495    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:45:21  -112.602653  -2.84
iter:   2 07:46:15  -112.590961  -3.73  -3.04
iter:   3 07:47:07  -112.637549c -4.07  -3.17
iter:   4 07:48:01  -112.584717c -4.45  -2.84
iter:   5 07:48:53  -112.583767c -4.85  -3.40
iter:   6 07:49:45  -112.584437c -5.08  -3.51
iter:   7 07:50:38  -112.583640c -5.25  -3.58
iter:   8 07:51:31  -112.583633c -5.62  -3.73
iter:   9 07:52:25  -112.584271c -5.69  -3.85
iter:  10 07:53:16  -112.583454c -5.96  -3.71
iter:  11 07:54:12  -112.583256c -6.10  -3.96
iter:  12 07:55:02  -112.583241c -6.44  -4.17c
iter:  13 07:55:55  -112.583089c -6.72  -4.26c
iter:  14 07:56:42  -112.583182c -6.89  -4.39c
iter:  15 07:57:31  -112.583128c -6.92  -4.45c
iter:  16 07:58:23  -112.583145c -7.21  -4.63c
iter:  17 07:59:13  -112.583163c -7.58c -4.72c

Converged after 17 iterations.

Dipole moment: (0.892731, 2.652044, -0.229797) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.665427
Potential:      +28.640798
External:        +0.000000
XC:             +58.279306
Entropy (-ST):   -2.180032
Local:           -2.747824
--------------------------
Free energy:   -113.673179
Extrapolated:  -112.583163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43053    1.42386
  0   291     -0.40446    1.31132
  0   292     -0.38395    1.21602
  0   293     -0.34936    1.04650

  1   290     -0.39893    1.28615
  1   291     -0.36154    1.10704
  1   292     -0.34561    1.02776
  1   293     -0.31869    0.89358


Fermi level: -0.34005

No gap

Forces in eV/Ang:
  0 Au    0.02780    0.00506    0.00187
  1 Pd    0.01012    0.00323   -0.02212
  2 Pd    0.01246    0.00780    0.00681
  3 Pd    0.00514    0.00045    0.04749
  4 Au    0.00885    0.00011   -0.01924
  5 Pd    0.02072    0.00045    0.01013
  6 Au    0.02327    0.00999    0.02936
  7 Au    0.01013   -0.01125    0.00878
  8 Pd   -0.02589    0.02024    0.01322
  9 Pd   -0.01894    0.00837    0.00602
 10 Pd    0.00113    0.00602   -0.04763
 11 Pd   -0.02019    0.01584   -0.02108
 12 Pd    0.00900    0.00824    0.02691
 13 Pd    0.02587    0.00947   -0.03457
 14 Pd    0.02227   -0.02370    0.02171
 15 Pd    0.03185   -0.01401    0.01213
 16 Pd    0.02350   -0.00266   -0.02083
 17 Pd    0.00946    0.00319   -0.00869
 18 Au   -0.01936   -0.00503   -0.00093
 19 Au   -0.02064    0.01560    0.00812
 20 Pd   -0.02926    0.02323    0.00432
 21 Pd    0.00597    0.01461   -0.00059
 22 Pd   -0.00828   -0.02742   -0.04728
 23 Pd    0.00689   -0.02346   -0.00231
 24 Pd   -0.02810   -0.00495    0.02774
 25 Au   -0.01631   -0.00729    0.02784
 26 Pd   -0.00140   -0.01696    0.00327
 27 Pd    0.01830    0.01821    0.01216
 28 Pd   -0.02819   -0.01806    0.02127
 29 Pd   -0.01632    0.01474   -0.02991
 30 Pd   -0.00749    0.01383   -0.03530
 31 Pd    0.02362   -0.01473    0.01340
 32 Pd    0.02241   -0.02206    0.01123
 33 Pd    0.01974   -0.00833   -0.01134
 34 Pd   -0.00492   -0.00668   -0.00811
 35 Pd   -0.03284    0.02391    0.00307
 36 Au   -0.03092    0.00213   -0.01584
 37 Pd   -0.01887   -0.01253    0.00811
 38 Pd   -0.00730   -0.00633    0.01527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.284867   -0.018217   10.075173    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.138642    2.173938   10.118058    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553892    4.041953   10.919886    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809391    1.858135   10.917477    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.225689    3.675516   11.520821    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.431067    1.463203   11.643679    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.975643    3.326535   12.564634    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.146049    1.096488   12.562032    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715300    2.923894   13.373960    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914502    0.719711   13.382488    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374674    2.581704   14.172365    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605954    0.376385   14.160464    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086374    2.199548   15.033999    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281225   -0.010419   15.001554    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795759    1.829452   15.806606    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579946    4.037193   15.803726    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497207    1.458455   16.582541    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277379    3.669416   16.588419    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.235952    1.121723   17.529418    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.026054    3.330706   17.608560    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.950678    0.709815   18.261478    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.725730    2.900918   18.243602    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576113    0.376039   19.014386    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359125    2.557885   19.029348    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875541    4.390099   10.115184    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.738625    6.547970    9.954715    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362785    6.269199   10.894430    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010700    5.853579   11.672135    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780877    5.502933   12.560286    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502852    5.127874   13.360633    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172412    4.778124   14.164167    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665163    6.584059   14.989276    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886141    4.399475   15.022692    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381665    6.224093   15.773956    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085968    5.845620   16.574785    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792125    5.501643   17.516419    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.438457    5.142073   18.360737    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.102732    4.784410   18.984924    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.848934    6.908496   18.972618    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:00:34  -112.685299  -2.90
iter:   2 08:01:26  -114.357356  -2.88  -2.71
iter:   3 08:02:18  -112.602957  -3.28  -2.09
iter:   4 08:03:10  -112.591555  -4.20  -3.15
iter:   5 08:04:05  -112.590672c -4.93  -3.40
iter:   6 08:04:55  -112.589968c -5.08  -3.49
iter:   7 08:05:49  -112.590076c -5.20  -3.62
iter:   8 08:06:39  -112.590174c -5.63  -3.77
iter:   9 08:07:31  -112.590001c -5.96  -3.80
iter:  10 08:08:24  -112.589811c -5.84  -3.88
iter:  11 08:09:11  -112.589643c -6.17  -4.11c
iter:  12 08:09:59  -112.589746c -6.46  -4.24c
iter:  13 08:10:49  -112.589631c -6.84  -4.26c
iter:  14 08:11:41  -112.589631c -6.82  -4.40c
iter:  15 08:12:30  -112.589635c -7.26  -4.54c
iter:  16 08:13:22  -112.589617c -7.28  -4.51c
iter:  17 08:14:12  -112.589634c -7.74c -4.66c

Converged after 17 iterations.

Dipole moment: (0.841639, 2.747541, -0.241550) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.073785
Potential:      +28.129003
External:        +0.000000
XC:             +58.188774
Entropy (-ST):   -2.177641
Local:           -2.744806
--------------------------
Free energy:   -113.678455
Extrapolated:  -112.589634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43221    1.42596
  0   291     -0.40491    1.30814
  0   292     -0.38454    1.21329
  0   293     -0.35093    1.04853

  1   290     -0.39993    1.28542
  1   291     -0.36311    1.10903
  1   292     -0.34355    1.01166
  1   293     -0.31958    0.89221


Fermi level: -0.34122

No gap

Forces in eV/Ang:
  0 Au    0.00013    0.00526   -0.00671
  1 Pd    0.00629    0.01227   -0.01704
  2 Pd    0.00517   -0.01227    0.00116
  3 Pd    0.01328   -0.00732    0.02672
  4 Au    0.01183    0.01405   -0.00509
  5 Pd   -0.00182   -0.00177    0.00830
  6 Au   -0.00086   -0.00520    0.00485
  7 Au    0.01393    0.00979   -0.00281
  8 Pd    0.00349    0.00229    0.01435
  9 Pd    0.00393   -0.00270    0.02859
 10 Pd   -0.00051    0.00686   -0.00634
 11 Pd   -0.00564    0.00937   -0.00856
 12 Pd    0.00646   -0.00107   -0.00596
 13 Pd   -0.00425   -0.00383   -0.00033
 14 Pd    0.01395   -0.01178    0.00942
 15 Pd    0.00800   -0.01194   -0.01420
 16 Pd    0.00603    0.00394   -0.01974
 17 Pd    0.00105    0.00227   -0.00976
 18 Au   -0.02417   -0.01117   -0.01007
 19 Au   -0.00998    0.00144   -0.00507
 20 Pd   -0.01529    0.01085    0.00360
 21 Pd   -0.01029   -0.00237   -0.00331
 22 Pd    0.00164   -0.01151   -0.02497
 23 Pd   -0.00938   -0.00469   -0.00013
 24 Pd   -0.01083   -0.01050    0.01031
 25 Au    0.00778   -0.00919    0.03576
 26 Pd    0.00794   -0.00023   -0.00486
 27 Pd    0.00213    0.01957   -0.00372
 28 Pd   -0.00011   -0.01291    0.01536
 29 Pd   -0.00880    0.00747   -0.00094
 30 Pd    0.00126    0.02044   -0.00046
 31 Pd    0.01168   -0.00833    0.00267
 32 Pd    0.01025    0.00042    0.00686
 33 Pd    0.00103    0.00207   -0.02192
 34 Pd   -0.00474    0.00200    0.00567
 35 Pd   -0.01407   -0.00030   -0.00784
 36 Au   -0.00484    0.00062   -0.02054
 37 Pd   -0.01159   -0.00256    0.00742
 38 Pd   -0.00329   -0.00279    0.01244

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.035    21.035   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     92.471    92.471   1.4% ||
Hamiltonian:                                14.999     0.079   0.0% |
 Atomic:                                     3.694     2.604   0.0% |
  XC Correction:                             1.091     1.091   0.0% |
 Calculate atomic Hamiltonians:              7.039     7.039   0.1% |
 Communicate:                                0.069     0.069   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 4.061     4.061   0.1% |
LCAO initialization:                        67.949     0.419   0.0% |
 LCAO eigensolver:                           5.374     0.002   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.555     0.555   0.0% |
  Orbital Layouts:                           0.328     0.328   0.0% |
  Potential matrix:                          4.375     4.375   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              60.892    60.892   0.9% |
 Set positions (LCAO WFS):                   1.264     0.296   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.673     0.673   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.475     0.475   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                6272.969   260.119   4.0% |-|
 Davidson:                                5216.155  1039.554  16.0% |-----|
  Apply H:                                 543.518   529.948   8.2% |--|
   HMM T:                                   13.570    13.570   0.2% |
  Subspace diag:                           882.545     0.045   0.0% |
   calc_h_matrix:                          646.816   132.882   2.0% ||
    Apply H:                               513.933   500.236   7.7% |--|
     HMM T:                                 13.698    13.698   0.2% |
   diagonalize:                             21.096    21.096   0.3% |
   rotate_psi:                             214.587   214.587   3.3% ||
  calc. matrices:                         1886.364   832.276  12.8% |----|
   Apply H:                               1054.087  1027.455  15.8% |-----|
    HMM T:                                  26.632    26.632   0.4% |
  diagonalize:                             492.744   492.744   7.6% |--|
  rotate_psi:                              371.431   371.431   5.7% |-|
 Density:                                  484.927     0.008   0.0% |
  Atomic density matrices:                   2.191     2.191   0.0% |
  Mix:                                     206.080   206.080   3.2% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          276.540   276.532   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              292.803     1.969   0.0% |
  Atomic:                                   41.327    18.128   0.3% |
   XC Correction:                           23.199    23.199   0.4% |
  Calculate atomic Hamiltonians:           154.264   154.264   2.4% ||
  Communicate:                               3.265     3.265   0.1% |
  Poisson:                                   1.091     1.091   0.0% |
  XC 3D grid:                               90.887    90.887   1.4% ||
 Orthonormalize:                            18.965     0.003   0.0% |
  calc_s_matrix:                             2.573     2.573   0.0% |
  inverse-cholesky:                          0.520     0.520   0.0% |
  projections:                              11.456    11.456   0.2% |
  rotate_psi_s:                              4.412     4.412   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.859    31.859   0.5% |
-------------------------------------------------------------------
Total:                                              6501.800 100.0%

Memory usage: 951.70 MiB
Date: Mon Mar 27 08:14:28 2023
