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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 07:31:09 2023
Arch:   x86_64
Pid:    77854
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: -8007837.612181

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: 175.52 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:33:06  -144.820771
iter:   2 07:33:51  -136.635517  -1.33  -1.21
iter:   3 07:34:35  -154.665143  -1.37  -1.26
iter:   4 07:35:19  -130.150198  -1.42  -1.20
iter:   5 07:36:04  -120.499238  -0.67  -1.33
iter:   6 07:36:48  -116.203008  -1.67  -1.70
iter:   7 07:37:32  -114.991639  -2.30  -1.80
iter:   8 07:38:15  -116.021265  -2.04  -1.82
iter:   9 07:38:57  -113.049860  -2.39  -1.84
iter:  10 07:39:40  -112.188575  -2.43  -1.95
iter:  11 07:40:23  -112.254437  -2.51  -2.05
iter:  12 07:41:07  -112.117854c -2.92  -2.12
iter:  13 07:41:50  -112.155346c -3.37  -2.20
iter:  14 07:42:36  -112.144834c -3.25  -2.22
iter:  15 07:43:20  -111.915858c -3.05  -2.32
iter:  16 07:44:04  -111.818711  -3.32  -2.48
iter:  17 07:44:48  -111.798127c -3.99  -2.75
iter:  18 07:45:32  -111.787914c -4.00  -2.86
iter:  19 07:46:17  -111.780534c -4.23  -3.01
iter:  20 07:47:00  -111.784648c -4.88  -3.13
iter:  21 07:47:45  -111.780188c -4.87  -3.08
iter:  22 07:48:28  -111.778881c -4.85  -3.19
iter:  23 07:49:13  -111.777965c -5.23  -3.27
iter:  24 07:49:57  -111.777806c -5.44  -3.38
iter:  25 07:50:40  -111.778844c -5.50  -3.48
iter:  26 07:51:24  -111.777878c -5.93  -3.60
iter:  27 07:52:08  -111.778580c -6.07  -3.79
iter:  28 07:52:53  -111.778173c -5.98  -3.91
iter:  29 07:53:38  -111.778188c -6.69  -4.21c
iter:  30 07:54:22  -111.778102c -6.71  -4.26c
iter:  31 07:55:07  -111.777996c -6.96  -4.36c
iter:  32 07:55:47  -111.778023c -7.48c -4.45c

Converged after 32 iterations.

Dipole moment: (0.383104, 0.590922, -0.116820) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -179.429091
Potential:      +12.245203
External:        +0.000000
XC:             +59.554456
Entropy (-ST):   -2.236635
Local:           -3.030275
--------------------------
Free energy:   -112.896341
Extrapolated:  -111.778023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39697    1.43940
  0   293     -0.36923    1.32099
  0   294     -0.34082    1.18842
  0   295     -0.32987    1.13516

  1   292     -0.39186    1.41856
  1   293     -0.36549    1.30415
  1   294     -0.34634    1.21491
  1   295     -0.30868    1.03000


Fermi level: -0.30268

No gap

Forces in eV/Ang:
  0 Pd    0.27385    0.07827    0.62017
  1 Pd    0.11090   -0.01162    0.46645
  2 Pd    0.01326    0.06062   -0.18383
  3 Pd   -0.07882    0.02397   -0.03788
  4 Pd    0.09402   -0.09101   -0.33794
  5 Pd    0.06715   -0.10203   -0.34904
  6 Pd   -0.24490    0.00716   -0.11865
  7 Pd   -0.04088    0.08920   -0.26171
  8 Au   -0.20207   -0.33357   -0.23706
  9 Pd   -0.09136    0.09565   -0.19269
 10 Pd    0.30442   -0.09838    0.01374
 11 Pd    0.03955   -0.05677    0.03272
 12 Pd    0.01287    0.27742   -0.09573
 13 Au   -0.23578    0.05089   -0.08530
 14 Pd   -0.08182   -0.04726    0.14821
 15 Au    0.20429   -0.34078    0.37331
 16 Pd   -0.02704   -0.07828    0.13516
 17 Pd    0.18785   -0.12964   -0.05451
 18 Pd    0.00657    0.36158    0.40689
 19 Pd    0.04122   -0.19695    0.17293
 20 Pd    0.21245    0.16593    0.10712
 21 Pd   -0.00505   -0.27226    0.08907
 22 Pd   -0.03045    0.19380   -0.16615
 23 Pd   -0.03161   -0.11882   -0.21688
 24 Pd   -0.03744   -0.00298    0.24737
 25 Pd   -0.05530    0.00029    0.09469
 26 Pd    0.00894    0.08328   -0.10492
 27 Pd   -0.16151   -0.15107   -0.40587
 28 Pd   -0.20164    0.02834   -0.37569
 29 Au    0.40887    0.14319   -0.37951
 30 Pd    0.08890   -0.12299    0.06806
 31 Au    0.06975    0.47933   -0.08635
 32 Pd   -0.44448   -0.29560   -0.13905
 33 Pd    0.31672    0.21475    0.14202
 34 Pd   -0.07149    0.00858    0.03368
 35 Au   -0.14566    0.05240    0.94799
 36 Pd    0.05066    0.01108    0.09224
 37 Au   -0.07834   -0.00796    0.02081
 38 Pd   -0.25247    0.03040   -0.45198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307033    0.007827   10.131031    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085570    2.197050   10.115659    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588725    4.036117   10.869856    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784685    1.834240   10.884451    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289050    3.654585   11.673670    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491531    1.455272   11.672560    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947406    3.298034   12.514824    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172976    1.108026   12.500518    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.669776    2.897591   13.322208    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886015    0.742303   13.326645    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412673    2.554742   14.166513    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591354    0.360691   14.168411    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075766    2.225954   14.974791    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256069    0.005089   14.975834    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784385    1.827117   15.818410    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.607828    3.995977   15.840920    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482111    1.457646   16.636330    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298432    3.650722   16.617363    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177721    1.135264   17.482729    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976017    3.277623   17.459333    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916396    0.749330   18.271976    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689478    2.903723   18.270171    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584354    0.385749   19.063875    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379071    2.552698   19.058801    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865568    4.396125   10.093751    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658614    6.594663   10.078483    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383125    6.236594   10.877747    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058328    5.846790   11.666877    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746564    5.498362   12.489120    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.525702    5.143479   13.307963    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185953    4.750493   14.171945    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.671119    6.642568   14.975730    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.824863    4.366863   14.970459    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.413903    6.249741   15.817791    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067330    5.862755   16.626183    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.752162    5.500769   17.536838    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489881    5.130268   18.270489    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.169229    4.761995   19.082570    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.946648    6.964043   19.035292    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:56:55  -123.462870  -1.26
iter:   2 07:57:42  -180.949605  -0.89  -1.69
iter:   3 07:58:28  -118.757608  -1.46  -1.30
iter:   4 07:59:16  -113.723939  -2.02  -1.89
iter:   5 08:00:03  -112.710436  -2.66  -2.18
iter:   6 08:00:51  -113.061465  -2.88  -2.34
iter:   7 08:01:38  -112.342158  -2.67  -2.18
iter:   8 08:02:25  -112.138926  -3.65  -2.46
iter:   9 08:03:12  -112.106406c -3.61  -2.67
iter:  10 08:03:59  -112.092887c -3.71  -2.77
iter:  11 08:04:46  -112.085974c -4.42  -2.90
iter:  12 08:05:34  -112.089952c -4.47  -2.98
iter:  13 08:06:22  -112.099890c -4.66  -2.95
iter:  14 08:07:09  -112.079575c -4.27  -2.94
iter:  15 08:07:57  -112.079566c -4.84  -3.30
iter:  16 08:08:44  -112.078462c -5.11  -3.41
iter:  17 08:09:32  -112.078365c -5.13  -3.60
iter:  18 08:10:20  -112.078127c -5.61  -3.73
iter:  19 08:11:08  -112.078166c -6.02  -3.86
iter:  20 08:11:55  -112.077840c -6.08  -3.95
iter:  21 08:12:42  -112.078444c -6.46  -4.13c
iter:  22 08:13:30  -112.077943c -6.52  -3.94
iter:  23 08:14:17  -112.077953c -6.99  -4.26c
iter:  24 08:15:04  -112.078013c -7.12  -4.33c
iter:  25 08:15:51  -112.078011c -7.12  -4.45c
iter:  26 08:16:39  -112.078057c -7.42c -4.53c

Converged after 26 iterations.

Dipole moment: (0.735271, 0.434389, -0.102242) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -183.372799
Potential:      +15.535835
External:        +0.000000
XC:             +59.959062
Entropy (-ST):   -2.237872
Local:           -3.081219
--------------------------
Free energy:   -113.196993
Extrapolated:  -112.078057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40236    1.43070
  0   293     -0.38032    1.33687
  0   294     -0.34452    1.16987
  0   295     -0.33286    1.11280

  1   292     -0.39851    1.41489
  1   293     -0.37475    1.31193
  1   294     -0.35271    1.20936
  1   295     -0.30988    0.99838


Fermi level: -0.31021

No gap

Forces in eV/Ang:
  0 Pd    0.19063    0.02749    0.26633
  1 Pd    0.10651    0.00562    0.15033
  2 Pd    0.03056    0.00048   -0.09179
  3 Pd    0.00228   -0.00105   -0.12057
  4 Pd   -0.05566   -0.02978   -0.25398
  5 Pd   -0.03221    0.02179   -0.18128
  6 Pd   -0.11055    0.05360   -0.00512
  7 Pd   -0.07582    0.01730    0.11405
  8 Au    0.13579    0.11328    0.03171
  9 Pd   -0.10871   -0.01280   -0.06685
 10 Pd   -0.03684    0.05195   -0.11287
 11 Pd    0.04821    0.05382   -0.04484
 12 Pd   -0.04055   -0.03454   -0.05224
 13 Au    0.09327   -0.03519   -0.00618
 14 Pd    0.03406    0.06408   -0.02303
 15 Au   -0.10603    0.20907   -0.13498
 16 Pd    0.07569   -0.06469   -0.02861
 17 Pd    0.10826    0.00102   -0.01129
 18 Pd    0.14282    0.04423    0.11540
 19 Pd    0.06402   -0.01681    0.16180
 20 Pd    0.02534   -0.05158    0.11932
 21 Pd   -0.02621   -0.04172    0.13027
 22 Pd   -0.04469    0.04004    0.03360
 23 Pd   -0.03658    0.04237   -0.07190
 24 Pd   -0.01099   -0.06970    0.05333
 25 Pd    0.07379   -0.03915   -0.01146
 26 Pd    0.01103    0.09128   -0.18313
 27 Pd   -0.20327   -0.08710   -0.13766
 28 Pd   -0.01724   -0.00263    0.07237
 29 Au   -0.09877   -0.12285    0.08264
 30 Pd   -0.03689    0.01489   -0.05466
 31 Au   -0.11185   -0.23438    0.10714
 32 Pd    0.16566    0.09183    0.05747
 33 Pd   -0.02584   -0.08183   -0.01784
 34 Pd    0.11370   -0.05840   -0.02937
 35 Au    0.09593   -0.03103    0.25738
 36 Pd    0.01987    0.02137    0.04660
 37 Au   -0.07572   -0.01474    0.00439
 38 Pd   -0.28235    0.06514   -0.16240

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334429    0.012685   10.174866    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099892    2.197397   10.143125    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592400    4.037588   10.855449    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783091    1.834686   10.870289    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285122    3.649177   11.637799    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489556    1.455283   11.644434    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929503    3.304103   12.511484    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163671    1.112018   12.506951    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.679998    2.902258   13.320153    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871908    0.743132   13.314776    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415740    2.558159   14.154407    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597588    0.365288   14.164240    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071604    2.228642   14.966799    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260822    0.002406   14.973158    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786221    1.833067   15.819343    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.600935    4.011021   15.834794    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489813    1.448692   16.636343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314747    3.647800   16.614845    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193599    1.148594   17.504955    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984031    3.271164   17.481194    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924156    0.747533   18.287620    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686475    2.892758   18.286599    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578721    0.394693   19.063687    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374303    2.554583   19.045810    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863482    4.388382   10.105411    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665444    6.590360   10.079438    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384549    6.248593   10.855129    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032169    5.833665   11.642224    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739948    5.498736   12.488297    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.524395    5.133304   13.308181    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183973    4.749255   14.167519    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.660436    6.627978   14.985506    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.832701    4.370057   14.973533    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.418469    6.245756   15.819150    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078176    5.856527   16.623738    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.759316    5.498579   17.587358    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493253    5.132880   18.277778    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.159059    4.760186   19.083540    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.909653    6.971926   19.006836    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:17:50  -114.786431  -1.90
iter:   2 08:18:37  -135.940288  -1.51  -2.00
iter:   3 08:19:26  -114.029795  -2.03  -1.58
iter:   4 08:20:14  -112.396619  -2.60  -2.18
iter:   5 08:21:04  -112.241498  -3.37  -2.59
iter:   6 08:21:51  -112.284622c -3.89  -2.77
iter:   7 08:22:40  -112.190568c -3.94  -2.67
iter:   8 08:23:28  -112.190193c -4.58  -3.03
iter:   9 08:24:17  -112.182785c -4.35  -3.06
iter:  10 08:25:06  -112.181482c -4.73  -3.28
iter:  11 08:25:54  -112.180355c -5.12  -3.40
iter:  12 08:26:42  -112.181608c -5.19  -3.49
iter:  13 08:27:30  -112.185635c -5.26  -3.60
iter:  14 08:28:18  -112.179900c -5.42  -3.17
iter:  15 08:29:06  -112.179977c -5.73  -3.70
iter:  16 08:29:55  -112.180112c -5.82  -3.88
iter:  17 08:30:44  -112.180105c -6.06  -3.97
iter:  18 08:31:32  -112.179758c -6.25  -4.07c
iter:  19 08:32:19  -112.180035c -6.82  -4.31c
iter:  20 08:33:08  -112.179678c -6.92  -4.16c
iter:  21 08:33:56  -112.179671c -6.94  -4.34c
iter:  22 08:34:44  -112.179759c -7.22  -4.51c
iter:  23 08:35:32  -112.179789c -7.46c -4.69c

Converged after 23 iterations.

Dipole moment: (0.505637, 0.243725, -0.079793) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -186.162930
Potential:      +17.803535
External:        +0.000000
XC:             +60.325111
Entropy (-ST):   -2.223311
Local:           -3.033849
--------------------------
Free energy:   -113.291445
Extrapolated:  -112.179789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40914    1.42016
  0   293     -0.38838    1.33111
  0   294     -0.35484    1.17459
  0   295     -0.34013    1.10248

  1   292     -0.40626    1.40823
  1   293     -0.38276    1.30586
  1   294     -0.36090    1.20381
  1   295     -0.31599    0.98215


Fermi level: -0.31956

No gap

Forces in eV/Ang:
  0 Pd    0.12828   -0.00675    0.05787
  1 Pd    0.06973   -0.02633    0.00390
  2 Pd    0.01562    0.00915   -0.05267
  3 Pd    0.05150    0.02264   -0.02670
  4 Pd   -0.12270    0.01548   -0.16269
  5 Pd   -0.06076    0.05059   -0.10002
  6 Pd    0.03091    0.05284    0.10414
  7 Pd   -0.05867   -0.00806    0.18858
  8 Au    0.00225    0.02249   -0.05249
  9 Pd    0.00348   -0.00144    0.02596
 10 Pd   -0.05521    0.02179   -0.05878
 11 Pd   -0.02240    0.00972   -0.07737
 12 Pd    0.04263   -0.06965    0.03169
 13 Au    0.03899   -0.01841   -0.00754
 14 Pd   -0.01206   -0.03223   -0.02090
 15 Au   -0.01300    0.05057    0.04757
 16 Pd    0.04890    0.03608   -0.07290
 17 Pd   -0.00063    0.00836   -0.03667
 18 Pd    0.14205   -0.03585    0.00493
 19 Pd    0.06758    0.02833    0.09109
 20 Pd   -0.00520   -0.07449    0.04770
 21 Pd    0.02122    0.03439    0.02920
 22 Pd   -0.06008   -0.02723    0.01909
 23 Pd   -0.04771    0.08129   -0.03726
 24 Pd    0.02289   -0.04321    0.01219
 25 Pd    0.08719   -0.05113   -0.00261
 26 Pd   -0.04328    0.03863   -0.06959
 27 Pd   -0.13656   -0.03937   -0.00086
 28 Pd   -0.01947   -0.00684    0.04665
 29 Au   -0.03382    0.03554   -0.05395
 30 Pd   -0.01944    0.04782   -0.07320
 31 Au   -0.02165   -0.04820    0.10412
 32 Pd    0.07268    0.03067    0.07351
 33 Pd   -0.03744   -0.04281   -0.03128
 34 Pd    0.09773   -0.06298   -0.05567
 35 Au    0.06728   -0.02607    0.14215
 36 Pd    0.00771   -0.01866    0.00470
 37 Au   -0.04966   -0.00794   -0.00495
 38 Pd   -0.20091    0.05327   -0.02161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373523    0.015152   10.215620    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120278    2.192995   10.164457    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597019    4.040771   10.836747    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789690    1.839052   10.858285    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264159    3.647701   11.587809    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479477    1.462164   11.608540    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922091    3.316017   12.525397    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148676    1.114008   12.537564    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682297    2.903179   13.306739    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.864145    0.744769   13.310308    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412714    2.561966   14.138854    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597524    0.368298   14.149779    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076868    2.222604   14.966685    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266042   -0.001204   14.969272    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783853    1.829889   15.818593    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598514    4.021624   15.845456    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501345    1.449105   16.626261    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325554    3.645765   16.606648    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225216    1.154727   17.522966    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999884    3.269687   17.509807    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930371    0.736769   18.304922    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688461    2.888919   18.300921    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565456    0.397527   19.064226    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363510    2.567250   19.029867    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865699    4.377316   10.116984    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682505    6.579714   10.080928    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378165    6.262222   10.830777    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.994029    5.818317   11.623714    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730345    5.498214   12.489903    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.524393    5.136431   13.293452    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181120    4.754736   14.154173    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652641    6.620125   15.006363    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.841855    4.372202   14.985174    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.419335    6.239952   15.816782    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098721    5.843085   16.613763    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.771824    5.493956   17.650503    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496977    5.131221   18.283565    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.144565    4.757848   19.083511    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.854047    6.985161   18.982285    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:36:42  -114.091044  -1.77
iter:   2 08:37:30  -124.665502  -1.78  -2.08
iter:   3 08:38:17  -113.295690  -2.17  -1.73
iter:   4 08:39:05  -112.329928  -2.86  -2.25
iter:   5 08:39:53  -112.367005  -3.34  -2.69
iter:   6 08:40:41  -112.268795c -3.93  -2.60
iter:   7 08:41:29  -112.263409c -4.40  -2.91
iter:   8 08:42:16  -112.252335c -4.11  -2.96
iter:   9 08:43:05  -112.250365c -4.55  -3.21
iter:  10 08:43:52  -112.249016c -4.93  -3.30
iter:  11 08:44:41  -112.248954c -5.18  -3.38
iter:  12 08:45:28  -112.247625c -4.92  -3.45
iter:  13 08:46:16  -112.247764c -5.51  -3.58
iter:  14 08:47:03  -112.247326c -5.84  -3.76
iter:  15 08:47:52  -112.247621c -5.66  -3.76
iter:  16 08:48:39  -112.247585c -6.09  -3.98
iter:  17 08:49:27  -112.247503c -6.53  -4.03c
iter:  18 08:50:15  -112.247555c -6.55  -4.06c
iter:  19 08:51:03  -112.247362c -6.59  -4.19c
iter:  20 08:51:50  -112.247551c -7.04  -4.29c
iter:  21 08:52:38  -112.247360c -7.00  -4.29c
iter:  22 08:53:26  -112.247425c -7.15  -4.48c
iter:  23 08:54:13  -112.247495c -7.10  -4.73c
iter:  24 08:55:01  -112.247469c -7.77c -4.97c

Converged after 24 iterations.

Dipole moment: (-0.022822, -0.283236, -0.015952) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -188.706500
Potential:      +19.858087
External:        +0.000000
XC:             +60.723508
Entropy (-ST):   -2.199735
Local:           -3.022695
--------------------------
Free energy:   -113.347336
Extrapolated:  -112.247469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42159    1.41327
  0   293     -0.40106    1.32470
  0   294     -0.37418    1.19976
  0   295     -0.34954    1.07912

  1   292     -0.41708    1.39438
  1   293     -0.39453    1.29517
  1   294     -0.37552    1.20619
  1   295     -0.32778    0.97050


Fermi level: -0.33368

No gap

Forces in eV/Ang:
  0 Pd    0.03936   -0.02924   -0.07322
  1 Pd    0.01283   -0.05239   -0.01190
  2 Pd   -0.02239    0.00781   -0.03764
  3 Pd    0.03762    0.01100    0.00418
  4 Pd   -0.04590   -0.02570   -0.04144
  5 Pd   -0.00292    0.01623   -0.02568
  6 Pd    0.02362   -0.00607    0.07306
  7 Pd    0.01506    0.02590    0.04761
  8 Au   -0.01668    0.04291    0.02345
  9 Pd    0.02839    0.00087    0.06059
 10 Pd   -0.07261    0.05802   -0.00437
 11 Pd   -0.02568    0.02729   -0.04675
 12 Pd    0.03175   -0.00166    0.09278
 13 Au   -0.03793   -0.00548    0.04044
 14 Pd    0.03146   -0.03492   -0.00085
 15 Au    0.00543   -0.06027   -0.01149
 16 Pd    0.01221    0.00171   -0.04645
 17 Pd    0.00161   -0.00013   -0.05626
 18 Pd    0.01119   -0.06139   -0.02858
 19 Pd    0.03613    0.04869    0.01991
 20 Pd   -0.00419   -0.03703    0.00981
 21 Pd    0.01454    0.02270   -0.02768
 22 Pd   -0.05682   -0.04805   -0.05163
 23 Pd   -0.02423    0.02689   -0.01476
 24 Pd    0.02231    0.00140   -0.01681
 25 Pd    0.04618   -0.00066    0.01865
 26 Pd   -0.04595    0.00009   -0.03506
 27 Pd   -0.00330    0.01687    0.04620
 28 Pd    0.01735    0.00922    0.04093
 29 Au   -0.06142    0.04702   -0.02306
 30 Pd   -0.02224   -0.00160   -0.02831
 31 Au    0.05160   -0.02522    0.03064
 32 Pd    0.03973   -0.02616    0.06929
 33 Pd    0.00750    0.00202   -0.05299
 34 Pd    0.02113   -0.00646   -0.03350
 35 Au   -0.03872    0.03493    0.04375
 36 Pd    0.00200   -0.00755    0.00908
 37 Au    0.00656   -0.00246   -0.02530
 38 Pd   -0.03087    0.02823    0.05986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.386773    0.012651   10.217987    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126250    2.186238   10.169485    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595414    4.042344   10.827978    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794758    1.841006   10.855524    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255590    3.643750   11.571833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477638    1.464897   11.597176    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921608    3.317580   12.535388    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147365    1.117885   12.547736    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.681608    2.908598   13.307277    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.864766    0.745277   13.315338    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404363    2.569640   14.134900    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595231    0.372403   14.141882    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080856    2.222188   14.976644    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.262559   -0.002590   14.973157    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787399    1.825973   15.818644    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598240    4.017292   15.845159    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505177    1.448254   16.619559    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329236    3.645019   16.598559    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232556    1.150153   17.524918    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007221    3.274323   17.518634    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.931796    0.730914   18.310277    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690094    2.889573   18.301516    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556295    0.393430   19.058001    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358635    2.572210   19.024304    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868357    4.375123   10.118107    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690962    6.577734   10.083535    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372051    6.265498   10.820697    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.985426    5.816627   11.623506    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730174    5.499307   12.494503    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.517363    5.141378   13.288433    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177967    4.755009   14.148611    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656558    6.614882   15.013792    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848243    4.369470   14.995138    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.421171    6.239173   15.810488    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105120    5.839834   16.608228    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.769576    5.497280   17.670771    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498144    5.130419   18.286336    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.142178    4.757031   19.080643    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.838534    6.991192   18.982413    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:56:11  -112.396577  -2.68
iter:   2 08:56:59  -114.281207  -2.85  -2.64
iter:   3 08:57:46  -112.295207  -3.14  -2.08
iter:   4 08:58:32  -112.269746  -4.05  -2.91
iter:   5 08:59:18  -112.265796c -4.80  -3.20
iter:   6 09:00:06  -112.265839c -5.02  -3.34
iter:   7 09:00:52  -112.264552c -4.96  -3.37
iter:   8 09:01:39  -112.263497c -5.26  -3.58
iter:   9 09:02:24  -112.264635c -5.61  -3.75
iter:  10 09:03:09  -112.263024c -5.88  -3.69
iter:  11 09:03:55  -112.263257c -5.87  -3.92
iter:  12 09:04:40  -112.263225c -6.24  -4.07c
iter:  13 09:05:25  -112.263122c -6.42  -4.16c
iter:  14 09:06:09  -112.263077c -6.60  -4.22c
iter:  15 09:06:54  -112.263033c -6.92  -4.42c
iter:  16 09:07:37  -112.263132c -7.26  -4.48c
iter:  17 09:08:22  -112.262957c -7.40c -4.51c

Converged after 17 iterations.

Dipole moment: (-0.202494, -0.384468, -0.002539) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -189.399285
Potential:      +20.397232
External:        +0.000000
XC:             +60.850768
Entropy (-ST):   -2.192096
Local:           -3.015625
--------------------------
Free energy:   -113.359005
Extrapolated:  -112.262957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42554    1.41346
  0   293     -0.40435    1.32193
  0   294     -0.37969    1.20745
  0   295     -0.35199    1.07191

  1   292     -0.42021    1.39113
  1   293     -0.39770    1.29185
  1   294     -0.37915    1.20488
  1   295     -0.33250    0.97460


Fermi level: -0.33758

No gap

Forces in eV/Ang:
  0 Pd    0.00678   -0.02323   -0.04141
  1 Pd    0.00946   -0.02982    0.00277
  2 Pd   -0.02171    0.00058   -0.01069
  3 Pd    0.01530    0.01215    0.03074
  4 Pd   -0.00542   -0.00461    0.00276
  5 Pd    0.01640   -0.00966    0.00072
  6 Pd    0.01617   -0.00932    0.01690
  7 Pd    0.00685    0.00860    0.00899
  8 Au   -0.02716    0.01498   -0.01581
  9 Pd    0.01676    0.02361    0.03115
 10 Pd   -0.00478    0.00947   -0.01009
 11 Pd   -0.00995    0.00975   -0.04078
 12 Pd    0.00388   -0.01106    0.06552
 13 Au   -0.00153    0.00861    0.00408
 14 Pd    0.01558   -0.03068    0.02790
 15 Au    0.01529   -0.02231    0.03558
 16 Pd   -0.00184   -0.00224   -0.00057
 17 Pd   -0.00568    0.00176   -0.00756
 18 Pd   -0.02619   -0.01916   -0.01435
 19 Pd    0.00353    0.00424    0.00828
 20 Pd   -0.01276    0.00102   -0.01066
 21 Pd    0.00600    0.00798   -0.03132
 22 Pd   -0.01138   -0.02782   -0.05651
 23 Pd   -0.00624   -0.01059   -0.02269
 24 Pd    0.00316    0.00954    0.01083
 25 Pd    0.00693    0.01764    0.02917
 26 Pd   -0.00642   -0.01666   -0.00187
 27 Pd    0.03805    0.02584    0.02555
 28 Pd   -0.01076    0.01819    0.01799
 29 Au   -0.00809    0.03050   -0.04181
 30 Pd   -0.01236   -0.01119   -0.02004
 31 Au    0.01632   -0.00611    0.02043
 32 Pd   -0.00020   -0.00725    0.04159
 33 Pd    0.01494   -0.00934   -0.03139
 34 Pd   -0.01836    0.00796    0.01217
 35 Au   -0.01729    0.02707    0.01768
 36 Pd   -0.01758   -0.01152   -0.02322
 37 Au    0.01681   -0.00105   -0.03545
 38 Pd   -0.00377    0.02575    0.05304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.392053    0.008926   10.214077    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129619    2.180421   10.171816    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592166    4.042795   10.823797    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798203    1.843134   10.858307    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252327    3.641906   11.566833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479236    1.464437   11.593494    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923127    3.316966   12.540279    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147606    1.120167   12.552286    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.678681    2.913000   13.305709    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.866615    0.748497   13.320637    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401104    2.573361   14.131846    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593556    0.375200   14.134004    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082138    2.220275   14.987984    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.262079   -0.002009   14.974800    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790772    1.821202   15.822261    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.599484    4.014507   15.848774    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506365    1.447315   16.617519    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329991    3.645140   16.595366    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231601    1.146378   17.523903    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009941    3.276143   17.522876    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930456    0.729160   18.310848    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691164    2.890716   18.298087    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552107    0.388676   19.048885    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356339    2.572314   19.019470    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869428    4.375479   10.120025    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694544    6.579452   10.088096    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369653    6.264546   10.816779    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.987389    5.819337   11.626378    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728723    5.502064   12.498834    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.513521    5.145972   13.282222    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175168    4.753651   14.144107    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.659148    6.610938   15.019138    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851149    4.368457   15.003844    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.423392    6.237105   15.804339    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104928    5.839783   16.608282    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.767183    5.501695   17.679358    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496132    5.128783   18.284127    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.143501    4.756594   19.075044    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.832596    6.996634   18.989047    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 09:09:28  -112.286483  -3.08
iter:   2 09:10:12  -112.276543  -3.90  -3.06
iter:   3 09:10:58  -112.366856c -4.14  -3.13
iter:   4 09:11:44  -112.269932c -4.52  -2.71
iter:   5 09:12:31  -112.269463c -5.18  -3.50
iter:   6 09:13:18  -112.269928c -5.28  -3.55
iter:   7 09:14:04  -112.269558c -5.56  -3.72
iter:   8 09:14:50  -112.269333c -5.91  -3.90
iter:   9 09:15:36  -112.269535c -6.07  -4.02c
iter:  10 09:16:23  -112.269129c -6.29  -4.05c
iter:  11 09:17:09  -112.269313c -6.62  -4.25c
iter:  12 09:17:55  -112.269159c -6.78  -4.29c
iter:  13 09:18:41  -112.269184c -6.90  -4.43c
iter:  14 09:19:28  -112.269160c -7.17  -4.51c
iter:  15 09:20:14  -112.269147c -7.41c -4.59c

Converged after 15 iterations.

Dipole moment: (-0.262635, -0.450596, 0.006961) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -189.363007
Potential:      +20.376363
External:        +0.000000
XC:             +60.828636
Entropy (-ST):   -2.190564
Local:           -3.015857
--------------------------
Free energy:   -113.364429
Extrapolated:  -112.269147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42601    1.41586
  0   293     -0.40371    1.31958
  0   294     -0.37982    1.20865
  0   295     -0.35175    1.07128

  1   292     -0.41959    1.38899
  1   293     -0.39713    1.28975
  1   294     -0.37836    1.20164
  1   295     -0.33306    0.97795


Fermi level: -0.33747

No gap

Forces in eV/Ang:
  0 Pd    0.00188   -0.01206    0.00021
  1 Pd    0.00664   -0.00501    0.01564
  2 Pd   -0.00591   -0.00346   -0.00277
  3 Pd    0.00099    0.00114    0.01926
  4 Pd    0.02053    0.00796    0.00764
  5 Pd    0.01551   -0.01098    0.00220
  6 Pd   -0.01149   -0.00059    0.00332
  7 Pd    0.00372    0.00353   -0.01562
  8 Au   -0.00093    0.01051    0.00703
  9 Pd   -0.00636    0.02071    0.01840
 10 Pd    0.00957   -0.00312   -0.00560
 11 Pd    0.01087    0.00525   -0.01761
 12 Pd    0.00279    0.00038    0.01356
 13 Au   -0.00659    0.00180    0.00065
 14 Pd    0.00391   -0.00757    0.00745
 15 Au    0.01102   -0.00710   -0.00014
 16 Pd   -0.00064   -0.00414   -0.01144
 17 Pd   -0.00444   -0.00250    0.00186
 18 Pd   -0.02623    0.00006    0.00891
 19 Pd   -0.00675   -0.01329    0.00676
 20 Pd   -0.00919    0.01057   -0.00834
 21 Pd   -0.00617   -0.00462   -0.00480
 22 Pd    0.00750   -0.00828   -0.03310
 23 Pd    0.00281   -0.00955   -0.01432
 24 Pd   -0.00770    0.00612    0.02144
 25 Pd   -0.01348    0.01517    0.02983
 26 Pd    0.02324   -0.01198   -0.00139
 27 Pd    0.02389    0.00930    0.00146
 28 Pd   -0.01361    0.01242    0.00426
 29 Au    0.01010    0.00135   -0.01922
 30 Pd    0.01084   -0.00814   -0.00833
 31 Au   -0.00075   -0.00213    0.00727
 32 Pd   -0.02246   -0.00712    0.01734
 33 Pd    0.00713   -0.01379   -0.02805
 34 Pd   -0.00678    0.00790    0.01276
 35 Au   -0.02105    0.01553    0.01305
 36 Pd   -0.00187   -0.00395   -0.01374
 37 Au    0.00340   -0.00384   -0.02030
 38 Pd   -0.00230    0.01799    0.02267

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.596    17.595   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.459    80.459   1.2% |
Hamiltonian:                                12.870     0.063   0.0% |
 Atomic:                                     2.285     1.136   0.0% |
  XC Correction:                             1.149     1.149   0.0% |
 Calculate atomic Hamiltonians:              5.692     5.692   0.1% |
 Communicate:                                0.434     0.434   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 4.352     4.352   0.1% |
LCAO initialization:                        62.369     0.495   0.0% |
 LCAO eigensolver:                           5.841     0.001   0.0% |
  Calculate projections:                     0.038     0.038   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.364     0.364   0.0% |
  Orbital Layouts:                           0.367     0.367   0.0% |
  Potential matrix:                          5.015     5.015   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              54.643    54.643   0.8% |
 Set positions (LCAO WFS):                   1.390     0.385   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.647     0.647   0.0% |
  ST tci:                                    0.279     0.279   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.732     0.732   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                6349.422   533.413   8.1% |--|
 Davidson:                                5064.186  1042.609  15.9% |-----|
  Apply H:                                 490.470   481.708   7.3% |--|
   HMM T:                                    8.761     8.761   0.1% |
  Subspace diag:                           858.011     0.040   0.0% |
   calc_h_matrix:                          618.304   139.692   2.1% ||
    Apply H:                               478.612   469.008   7.2% |--|
     HMM T:                                  9.604     9.604   0.1% |
   diagonalize:                             18.695    18.695   0.3% |
   rotate_psi:                             220.972   220.972   3.4% ||
  calc. matrices:                         1859.660   870.080  13.3% |----|
   Apply H:                                989.580   971.213  14.8% |-----|
    HMM T:                                  18.367    18.367   0.3% |
  diagonalize:                             397.647   397.647   6.1% |-|
  rotate_psi:                              415.789   415.789   6.3% |--|
 Density:                                  447.109     0.008   0.0% |
  Atomic density matrices:                   1.501     1.501   0.0% |
  Mix:                                     163.662   163.662   2.5% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          281.828   281.820   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              284.735     1.639   0.0% |
  Atomic:                                   49.610    24.950   0.4% |
   XC Correction:                           24.660    24.660   0.4% |
  Calculate atomic Hamiltonians:           127.015   127.015   1.9% ||
  Communicate:                               8.412     8.412   0.1% |
  Poisson:                                   0.912     0.912   0.0% |
  XC 3D grid:                               97.146    97.146   1.5% ||
 Orthonormalize:                            19.979     0.003   0.0% |
  calc_s_matrix:                             2.964     2.964   0.0% |
  inverse-cholesky:                          0.387     0.387   0.0% |
  projections:                              11.417    11.417   0.2% |
  rotate_psi_s:                              5.209     5.209   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.186    35.186   0.5% |
-------------------------------------------------------------------
Total:                                              6558.661 100.0%

Memory usage: 957.73 MiB
Date: Mon Mar 27 09:20:28 2023
