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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 06:37:15 2023
Arch:   x86_64
Pid:    96123
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: 179.55 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                   
                   Pd                          
             Pd     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Au      Pd    APd                
        Pd             Pd             Pd       
                PAu    Pd       Au             
           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 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     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 Au     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 Au     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 Pd     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 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    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 Au     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 Pd     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 06:38:49  -145.841133
iter:   2 06:39:21  -136.360162  -1.28  -1.20
iter:   3 06:39:52  -135.548881  -1.55  -1.27
iter:   4 06:40:24  -161.594961  -0.93  -1.28
iter:   5 06:40:55  -133.005311  -0.68  -1.23
iter:   6 06:41:27  -120.346924  -1.63  -1.63
iter:   7 06:42:00  -115.618717  -1.68  -1.77
iter:   8 06:42:31  -114.900402  -2.30  -1.79
iter:   9 06:43:03  -113.336491  -2.06  -1.89
iter:  10 06:43:37  -112.819421  -2.41  -2.01
iter:  11 06:44:17  -112.641339  -3.07  -2.12
iter:  12 06:44:57  -112.386283  -3.03  -2.14
iter:  13 06:45:35  -112.299000  -3.08  -2.21
iter:  14 06:46:14  -112.279785c -3.07  -2.28
iter:  15 06:46:53  -112.338816c -3.36  -2.32
iter:  16 06:47:33  -112.199320c -3.22  -2.39
iter:  17 06:48:13  -112.168860c -3.70  -2.51
iter:  18 06:48:53  -112.155359c -3.84  -2.65
iter:  19 06:49:31  -112.162262c -3.92  -2.78
iter:  20 06:50:09  -112.150605c -4.43  -2.81
iter:  21 06:50:50  -112.145723c -4.67  -2.95
iter:  22 06:51:29  -112.145258c -4.43  -3.05
iter:  23 06:52:07  -112.145252c -4.78  -3.19
iter:  24 06:52:46  -112.143189c -5.32  -3.22
iter:  25 06:53:25  -112.142171c -5.17  -3.31
iter:  26 06:54:05  -112.143060c -5.54  -3.33
iter:  27 06:54:44  -112.141629c -5.30  -3.38
iter:  28 06:55:23  -112.141355c -5.74  -3.43
iter:  29 06:56:01  -112.141391c -5.81  -3.56
iter:  30 06:56:40  -112.141483c -5.61  -3.60
iter:  31 06:57:20  -112.141498c -6.21  -3.80
iter:  32 06:57:58  -112.141752c -6.31  -3.90
iter:  33 06:58:37  -112.141568c -6.77  -3.99
iter:  34 06:59:16  -112.141845c -6.49  -4.13c
iter:  35 06:59:56  -112.141571c -6.58  -4.17c
iter:  36 07:00:36  -112.141587c -7.53c -4.39c

Converged after 36 iterations.

Dipole moment: (0.401142, -0.610483, 0.134653) |e|*Ang

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

Kinetic:       -191.187719
Potential:      +25.174230
External:        +0.000000
XC:             +57.738092
Entropy (-ST):   -2.195641
Local:           -2.768370
--------------------------
Free energy:   -113.239408
Extrapolated:  -112.141587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39921    1.38561
  0   291     -0.39445    1.36515
  0   292     -0.36437    1.22830
  0   293     -0.34155    1.11777

  1   290     -0.36565    1.23436
  1   291     -0.35079    1.16306
  1   292     -0.33768    1.09865
  1   293     -0.31445    0.98283


Fermi level: -0.31789

No gap

Forces in eV/Ang:
  0 Au    0.25359    0.15064   -0.17936
  1 Pd    0.10257   -0.02837    0.34001
  2 Pd    0.12851    0.18189    0.10064
  3 Pd   -0.11869   -0.02701    0.08377
  4 Pd   -0.10348    0.01515   -0.17739
  5 Au   -0.17463    0.40019   -0.81939
  6 Pd   -0.07959   -0.17693    0.15164
  7 Pd    0.27268    0.28747    0.16045
  8 Pd   -0.06191    0.28565   -0.05111
  9 Pd   -0.24061   -0.06393   -0.14464
 10 Pd    0.19752    0.26986    0.24521
 11 Au   -0.09019   -0.12250    0.23730
 12 Pd   -0.14459    0.03927   -0.23972
 13 Pd    0.19596   -0.03838    0.08316
 14 Au   -0.13455    0.14036    0.15822
 15 Pd    0.07194    0.20151   -0.06598
 16 Pd    0.00531   -0.00126   -0.07919
 17 Pd    0.07350    0.21466   -0.14135
 18 Au    0.31383    0.00908    0.33129
 19 Pd    0.07573    0.21704    0.26867
 20 Pd    0.16937   -0.11665    0.13522
 21 Pd   -0.10977    0.03772   -0.00593
 22 Pd   -0.07071   -0.13141   -0.09861
 23 Au   -0.07096    0.18769    0.38560
 24 Au    0.10389   -0.36951   -0.35856
 25 Pd    0.24511    0.06888    0.11356
 26 Pd   -0.42134   -0.16415   -0.13118
 27 Au   -0.22363   -0.45652   -0.16926
 28 Pd    0.24359    0.03877    0.32897
 29 Pd   -0.09593   -0.16642    0.03221
 30 Pd    0.05790   -0.19426    0.26825
 31 Pd   -0.02129   -0.21540   -0.12798
 32 Pd   -0.08995    0.12887   -0.10291
 33 Pd   -0.00743   -0.23482    0.17337
 34 Pd   -0.01851   -0.19956    0.08377
 35 Pd    0.11047   -0.14672    0.25343
 36 Pd   -0.05545    0.05432   -0.15219
 37 Pd   -0.02661    0.14067   -0.44560
 38 Pd   -0.25881   -0.21764   -0.44541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.305008    0.015064   10.051078    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084738    2.195375   10.103015    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600251    4.048245   10.898303    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780698    1.829142   10.896616    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269301    3.665201   11.689725    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467353    1.505494   11.625525    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963939    3.279625   12.541854    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.204333    1.127853   12.542734    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683793    2.959514   13.340804    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871090    0.726345   13.331451    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401984    2.591567   14.189661    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.578381    0.354119   14.188870    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060022    2.202139   14.960393    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299245   -0.003838   14.992681    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779113    1.845879   15.819413    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594594    4.050206   15.796993    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485348    1.465349   16.614896    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286999    3.685152   16.608681    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.208448    1.100014   17.475171    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979471    3.319022   17.468908    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912088    0.721072   18.274789    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679007    2.934722   18.260673    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580329    0.353228   19.070631    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375137    2.583349   19.119052    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879703    4.359473   10.033158    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688658    6.601524   10.080370    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.340098    6.211853   10.875121    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.052119    5.816246   11.690539    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.791090    5.499407   12.559586    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475224    5.112520   13.349136    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182856    4.743367   14.191965    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662018    6.573096   14.971567    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860319    4.409311   14.974075    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381489    6.204785   15.820928    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.072630    5.841942   16.631193    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777777    5.480858   17.467384    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479271    5.134593   18.246047    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.174404    4.776860   19.035931    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.946017    6.939241   19.035951    ( 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 07:01:57  -117.573278  -1.47
iter:   2 07:02:52  -151.262475  -1.25  -1.84
iter:   3 07:03:35  -116.998513  -1.91  -1.43
iter:   4 07:04:15  -112.975639  -2.25  -1.94
iter:   5 07:04:57  -112.645046  -2.74  -2.32
iter:   6 07:05:39  -112.526087  -3.02  -2.47
iter:   7 07:06:23  -112.471090c -3.44  -2.56
iter:   8 07:07:05  -112.424475c -3.83  -2.70
iter:   9 07:07:47  -112.418945c -4.03  -2.87
iter:  10 07:08:27  -112.414351c -4.69  -3.00
iter:  11 07:09:10  -112.410650c -4.50  -3.06
iter:  12 07:09:52  -112.409369c -4.71  -3.18
iter:  13 07:10:32  -112.410732c -5.09  -3.31
iter:  14 07:11:11  -112.412745c -5.04  -3.34
iter:  15 07:11:51  -112.409958c -5.40  -3.40
iter:  16 07:12:35  -112.410211c -5.45  -3.64
iter:  17 07:13:16  -112.409723c -5.59  -3.71
iter:  18 07:13:58  -112.409747c -5.91  -3.79
iter:  19 07:14:39  -112.409503c -6.29  -3.87
iter:  20 07:15:21  -112.409123c -6.27  -3.94
iter:  21 07:16:03  -112.409279c -6.90  -3.98
iter:  22 07:16:43  -112.409091c -6.66  -4.05c
iter:  23 07:17:23  -112.409181c -6.54  -4.12c
iter:  24 07:18:01  -112.409218c -6.71  -4.27c
iter:  25 07:18:40  -112.409291c -7.24  -4.42c
iter:  26 07:19:17  -112.409284c -7.17  -4.51c
iter:  27 07:19:56  -112.409147c -7.09  -4.58c
iter:  28 07:20:36  -112.409280c -7.25  -4.34c
iter:  29 07:21:12  -112.409229c -7.89c -4.67c

Converged after 29 iterations.

Dipole moment: (-1.587366, -1.000424, 0.178495) |e|*Ang

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

Kinetic:       -194.751964
Potential:      +27.855017
External:        +0.000000
XC:             +58.377346
Entropy (-ST):   -2.191531
Local:           -2.793863
--------------------------
Free energy:   -113.504994
Extrapolated:  -112.409229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40906    1.37729
  0   291     -0.40317    1.35174
  0   292     -0.38046    1.24857
  0   293     -0.35425    1.12220

  1   290     -0.37849    1.23928
  1   291     -0.36362    1.16808
  1   292     -0.34510    1.07695
  1   293     -0.32301    0.96663


Fermi level: -0.32968

No gap

Forces in eV/Ang:
  0 Au    0.24392    0.02715    0.08808
  1 Pd    0.05471   -0.00773    0.16799
  2 Pd   -0.05589    0.15183   -0.03959
  3 Pd   -0.02708    0.00030    0.04683
  4 Pd   -0.08591   -0.01366   -0.08189
  5 Au   -0.01738   -0.10324   -0.22686
  6 Pd    0.04907    0.08595    0.02924
  7 Pd   -0.24875   -0.06611    0.01387
  8 Pd    0.02823   -0.09524    0.04521
  9 Pd    0.08608    0.01336    0.09574
 10 Pd   -0.08514   -0.07506   -0.05513
 11 Au    0.04141    0.04142   -0.18325
 12 Pd    0.03153   -0.04780    0.14939
 13 Pd   -0.02664    0.01456   -0.01123
 14 Au   -0.11875    0.03182   -0.00857
 15 Pd   -0.05150   -0.01369    0.00116
 16 Pd    0.11307    0.03642    0.08243
 17 Pd    0.02930   -0.13853    0.10790
 18 Au    0.13882    0.12274    0.11631
 19 Pd    0.05162    0.04003    0.14231
 20 Pd    0.08848   -0.05551    0.06809
 21 Pd    0.01743   -0.00662    0.04016
 22 Pd   -0.03527    0.04565   -0.07639
 23 Au   -0.07286    0.09190    0.10958
 24 Au    0.12872   -0.04675   -0.11196
 25 Pd   -0.02342   -0.06821    0.01660
 26 Pd   -0.06199    0.03240    0.00340
 27 Au   -0.04846    0.07327   -0.17410
 28 Pd   -0.11827   -0.00779   -0.08234
 29 Pd    0.10576   -0.00625    0.02700
 30 Pd    0.04071    0.05629   -0.00086
 31 Pd    0.05077    0.04231    0.08163
 32 Pd   -0.04263   -0.00004    0.06141
 33 Pd   -0.01433    0.01428   -0.00954
 34 Pd    0.11060    0.04450   -0.12527
 35 Pd    0.07213   -0.06888    0.13824
 36 Pd   -0.06591   -0.04024   -0.00097
 37 Pd   -0.08945    0.02845   -0.19532
 38 Pd   -0.18917   -0.13209   -0.23684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.337737    0.021449   10.056827    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093103    2.193882   10.129259    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596933    4.069155   10.896168    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775036    1.828571   10.903685    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257456    3.664025   11.676671    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461514    1.503011   11.582014    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967597    3.285192   12.548493    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182860    1.126962   12.547867    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685536    2.955352   13.344671    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875245    0.726395   13.338827    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396968    2.589289   14.189041    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.580953    0.355968   14.173866    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060279    2.197719   14.971587    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300681   -0.003084   14.993299    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.762931    1.852552   15.822007    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590495    4.053202   15.795644    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498005    1.469358   16.622262    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291894    3.674600   16.617479    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.230872    1.113827   17.495489    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986891    3.328322   17.490706    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925694    0.712304   18.285368    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678481    2.934833   18.264993    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574833    0.355347   19.059952    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.365468    2.597744   19.139840    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.896303    4.346012   10.012711    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691552    6.595504   10.084754    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.323786    6.211768   10.872559    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.041735    5.814144   11.667443    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.783432    5.499412   12.557826    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484802    5.108098   13.352852    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188667    4.745256   14.197879    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667171    6.572962   14.977752    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853577    4.412193   14.978579    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379734    6.201109   15.823753    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084479    5.842406   16.619180    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788250    5.469933   17.488390    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470721    5.131349   18.242530    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163890    4.783166   19.004291    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.919243    6.919719   18.999712    ( 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 07:22:03  -113.790448  -2.12
iter:   2 07:22:41  -125.367872  -1.79  -2.14
iter:   3 07:23:20  -113.562082  -2.30  -1.71
iter:   4 07:23:56  -112.593729  -2.87  -2.27
iter:   5 07:24:32  -112.521905  -3.48  -2.74
iter:   6 07:25:10  -112.518208c -4.11  -2.93
iter:   7 07:25:48  -112.506270c -4.60  -3.01
iter:   8 07:26:25  -112.502601c -4.40  -3.15
iter:   9 07:27:02  -112.502033c -4.86  -3.36
iter:  10 07:27:40  -112.500825c -5.28  -3.46
iter:  11 07:28:17  -112.500942c -5.19  -3.59
iter:  12 07:28:54  -112.502227c -5.62  -3.69
iter:  13 07:29:27  -112.500813c -5.58  -3.61
iter:  14 07:30:02  -112.500597c -6.21  -3.65
iter:  15 07:30:39  -112.500433c -6.06  -3.89
iter:  16 07:31:16  -112.500394c -6.20  -4.14c
iter:  17 07:31:52  -112.500462c -6.77  -4.32c
iter:  18 07:32:30  -112.500419c -7.07  -4.34c
iter:  19 07:33:06  -112.500339c -7.04  -4.39c
iter:  20 07:33:43  -112.500447c -7.31  -4.33c
iter:  21 07:34:18  -112.500377c -7.35  -4.51c
iter:  22 07:34:55  -112.500395c -7.62c -4.69c

Converged after 22 iterations.

Dipole moment: (-1.613128, -0.613946, 0.130811) |e|*Ang

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

Kinetic:       -195.288356
Potential:      +28.184107
External:        +0.000000
XC:             +58.470591
Entropy (-ST):   -2.178598
Local:           -2.777438
--------------------------
Free energy:   -113.589694
Extrapolated:  -112.500395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41479    1.36947
  0   291     -0.40579    1.32997
  0   292     -0.38700    1.24385
  0   293     -0.36466    1.13629

  1   290     -0.38513    1.23506
  1   291     -0.37168    1.17056
  1   292     -0.35270    1.07722
  1   293     -0.32785    0.95314


Fermi level: -0.33723

No gap

Forces in eV/Ang:
  0 Au    0.16739   -0.03425    0.02447
  1 Pd    0.05695    0.03769    0.09981
  2 Pd   -0.05825    0.00658    0.00115
  3 Pd    0.00556    0.00994    0.03897
  4 Pd   -0.03593   -0.00666   -0.01384
  5 Au   -0.03728   -0.06129   -0.12669
  6 Pd   -0.01408    0.07509    0.02607
  7 Pd   -0.12972   -0.02938    0.06857
  8 Pd    0.04916   -0.05310    0.00108
  9 Pd   -0.01618    0.00734    0.06940
 10 Pd   -0.05204   -0.05537   -0.06232
 11 Au    0.05108    0.05414   -0.06499
 12 Pd   -0.01510   -0.02183    0.08233
 13 Pd   -0.02582    0.02585   -0.00304
 14 Au    0.05425   -0.02394    0.02199
 15 Pd   -0.03391   -0.07160    0.00060
 16 Pd    0.03319    0.00384    0.02158
 17 Pd   -0.00921   -0.09166    0.01609
 18 Au    0.07120    0.05389    0.06880
 19 Pd    0.05452    0.01218    0.09820
 20 Pd    0.03437   -0.00955    0.04328
 21 Pd    0.03296   -0.04091    0.03117
 22 Pd   -0.01944    0.06011   -0.06139
 23 Au   -0.05343    0.01317    0.05685
 24 Au    0.05483    0.00520   -0.04374
 25 Pd   -0.03725   -0.01596    0.02598
 26 Pd    0.03427    0.05296    0.00067
 27 Au   -0.01793    0.01664   -0.11967
 28 Pd   -0.09040   -0.00247   -0.04930
 29 Pd    0.04103    0.01939    0.02002
 30 Pd   -0.00764    0.03524   -0.07225
 31 Pd   -0.00505    0.00984    0.07059
 32 Pd    0.03100   -0.00308    0.05269
 33 Pd    0.05489    0.04522   -0.07742
 34 Pd    0.06305    0.06037   -0.18081
 35 Pd    0.01979    0.01261    0.05024
 36 Pd   -0.02713   -0.04165    0.02248
 37 Pd   -0.10596   -0.00126   -0.06497
 38 Pd   -0.11467   -0.05043   -0.09862

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.366060    0.026975   10.061802    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100342    2.192590   10.151971    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594062    4.087252   10.894320    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770136    1.828077   10.909803    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247205    3.663008   11.665374    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.456460    1.500863   11.544359    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970762    3.290009   12.554239    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164276    1.126191   12.552308    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687045    2.951751   13.348018    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878840    0.726438   13.345211    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392627    2.587319   14.188505    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.583178    0.357568   14.160881    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060501    2.193893   14.981275    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301923   -0.002431   14.993834    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.748927    1.858326   15.824252    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586948    4.055794   15.794477    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508959    1.472828   16.628637    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296130    3.665468   16.625093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.250277    1.125781   17.513074    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993313    3.336371   17.509571    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.937468    0.704716   18.294523    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678025    2.934929   18.268731    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570077    0.357180   19.050710    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.357100    2.610201   19.157832    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.910670    4.334362    9.995015    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694056    6.590293   10.088549    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.309668    6.211695   10.870341    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.032749    5.812325   11.647455    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776805    5.499417   12.556303    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493092    5.104272   13.356068    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193697    4.746892   14.202997    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671630    6.572846   14.983105    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847741    4.414688   14.982476    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378215    6.197927   15.826198    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094733    5.842807   16.608784    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797314    5.460479   17.506569    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463321    5.128541   18.239486    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154790    4.788623   18.976909    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.896073    6.902824   18.968349    ( 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 07:35:50  -113.743846  -2.24
iter:   2 07:36:26  -125.915719  -1.80  -2.16
iter:   3 07:37:02  -113.611543  -2.33  -1.70
iter:   4 07:37:40  -112.615234  -2.88  -2.28
iter:   5 07:38:19  -112.545304  -3.54  -2.77
iter:   6 07:38:55  -112.543930c -4.21  -3.01
iter:   7 07:39:31  -112.535390c -4.70  -3.07
iter:   8 07:40:07  -112.532119c -4.51  -3.20
iter:   9 07:40:45  -112.531526c -4.98  -3.42
iter:  10 07:41:23  -112.530640c -5.43  -3.53
iter:  11 07:41:58  -112.530674c -5.29  -3.64
iter:  12 07:42:34  -112.532538c -5.67  -3.74
iter:  13 07:43:12  -112.530453c -5.66  -3.60
iter:  14 07:43:49  -112.530390c -6.32  -3.72
iter:  15 07:44:27  -112.530283c -6.20  -3.93
iter:  16 07:45:03  -112.530259c -6.30  -4.18c
iter:  17 07:45:39  -112.530326c -6.84  -4.36c
iter:  18 07:46:18  -112.530298c -7.13  -4.40c
iter:  19 07:46:56  -112.530197c -7.17  -4.45c
iter:  20 07:47:31  -112.530305c -7.43c -4.38c

Converged after 20 iterations.

Dipole moment: (-1.670846, -0.293914, 0.090360) |e|*Ang

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

Kinetic:       -194.900413
Potential:      +27.756583
External:        +0.000000
XC:             +58.471298
Entropy (-ST):   -2.166019
Local:           -2.774764
--------------------------
Free energy:   -113.613315
Extrapolated:  -112.530305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42175    1.36894
  0   291     -0.40859    1.31077
  0   292     -0.39321    1.23971
  0   293     -0.37440    1.14931

  1   290     -0.39176    1.23287
  1   291     -0.37937    1.17352
  1   292     -0.36038    1.08016
  1   293     -0.33195    0.93827


Fermi level: -0.34431

No gap

Forces in eV/Ang:
  0 Au    0.08835   -0.08660   -0.03598
  1 Pd    0.05794    0.07753    0.03558
  2 Pd   -0.05891   -0.12736    0.03701
  3 Pd    0.03664    0.01211    0.03466
  4 Pd    0.00256   -0.00371    0.03856
  5 Au   -0.05098   -0.03436   -0.05021
  6 Pd   -0.06086    0.06560    0.02533
  7 Pd   -0.03750   -0.00269    0.11166
  8 Pd    0.06487   -0.02267   -0.03636
  9 Pd   -0.09414    0.00271    0.04972
 10 Pd   -0.02759   -0.03716   -0.06698
 11 Au    0.05908    0.05885    0.02476
 12 Pd   -0.05074    0.00313    0.03184
 13 Pd   -0.02724    0.03513    0.00521
 14 Au    0.19520   -0.06580    0.05570
 15 Pd   -0.02426   -0.12066    0.01015
 16 Pd   -0.03382   -0.02054   -0.01978
 17 Pd   -0.04461   -0.05264   -0.06341
 18 Au    0.01898   -0.00138    0.03660
 19 Pd    0.06037   -0.01006    0.06277
 20 Pd   -0.01646    0.03193    0.02489
 21 Pd    0.04306   -0.07055    0.02400
 22 Pd   -0.01161    0.07304   -0.03784
 23 Au   -0.03547   -0.05007    0.01907
 24 Au   -0.00567    0.05041    0.00551
 25 Pd   -0.04517    0.03333    0.02907
 26 Pd    0.12860    0.07877    0.00038
 27 Au    0.00627   -0.02378   -0.07881
 28 Pd   -0.06753    0.00309   -0.02891
 29 Pd   -0.00933    0.04532    0.01427
 30 Pd   -0.05377    0.02055   -0.12699
 31 Pd   -0.04982   -0.01218    0.06883
 32 Pd    0.09792   -0.01338    0.05376
 33 Pd    0.11108    0.07159   -0.13109
 34 Pd    0.01488    0.06373   -0.23635
 35 Pd   -0.02925    0.08314   -0.01232
 36 Pd    0.01094   -0.04060    0.04889
 37 Pd   -0.12232   -0.02787    0.06479
 38 Pd   -0.03078    0.02576    0.04386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.385182    0.020566   10.059483    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108852    2.199830   10.164104    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587495    4.081145   10.897625    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771840    1.829055   10.915559    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243708    3.662324   11.664943    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.449222    1.497642   11.524516    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965574    3.297795   12.559096    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154816    1.126339   12.565368    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693898    2.948929   13.345409    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870091    0.726572   13.352021    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388852    2.583569   14.182208    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589631    0.363707   14.159475    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055163    2.192990   14.987205    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300090    0.001213   14.994734    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.763326    1.854058   15.830962    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583481    4.045099   15.794936    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509339    1.471960   16.628654    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293295    3.657591   16.621026    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.259557    1.129755   17.523533    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001723    3.338633   17.522935    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.940253    0.705034   18.300464    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681913    2.928000   18.272396    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567122    0.364796   19.043533    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.350524    2.609904   19.166806    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.915265    4.334539    9.988662    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690979    6.592005   10.093022    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.316693    6.219155   10.869310    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.029772    5.808244   11.632338    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768366    5.499819   12.553672    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494769    5.107098   13.358670    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190180    4.749044   14.192691    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668126    6.571079   14.991512    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855319    4.414509   14.988939    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388779    6.203438   15.814344    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099685    5.848841   16.581803    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797752    5.465206   17.512158    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461752    5.123651   18.242970    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139389    4.788038   18.972960    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.884456    6.899103   18.960948    ( 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 07:48:25  -112.724059  -2.49
iter:   2 07:49:04  -114.094360  -2.85  -2.59
iter:   3 07:49:41  -112.594504  -3.16  -2.13
iter:   4 07:50:19  -112.569149  -4.09  -2.90
iter:   5 07:50:54  -112.566496c -4.61  -3.12
iter:   6 07:51:31  -112.563731c -4.79  -3.23
iter:   7 07:52:09  -112.562539c -4.75  -3.32
iter:   8 07:52:46  -112.562669c -5.10  -3.50
iter:   9 07:53:22  -112.562255c -5.39  -3.62
iter:  10 07:53:59  -112.562658c -5.62  -3.66
iter:  11 07:54:37  -112.562064c -5.92  -3.76
iter:  12 07:55:14  -112.562135c -6.04  -3.90
iter:  13 07:55:52  -112.561701c -6.21  -4.02c
iter:  14 07:56:28  -112.561788c -6.40  -4.14c
iter:  15 07:57:06  -112.561694c -6.69  -4.29c
iter:  16 07:57:42  -112.561821c -6.86  -4.39c
iter:  17 07:58:19  -112.561683c -7.22  -4.37c
iter:  18 07:58:56  -112.561762c -7.32  -4.46c
iter:  19 07:59:32  -112.561773c -7.52c -4.60c

Converged after 19 iterations.

Dipole moment: (-0.770360, 0.095424, 0.044116) |e|*Ang

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

Kinetic:       -195.809430
Potential:      +28.511219
External:        +0.000000
XC:             +58.565892
Entropy (-ST):   -2.159343
Local:           -2.749783
--------------------------
Free energy:   -113.641445
Extrapolated:  -112.561773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42633    1.37131
  0   291     -0.41200    1.30797
  0   292     -0.39738    1.24038
  0   293     -0.37751    1.14481

  1   290     -0.39453    1.22689
  1   291     -0.38303    1.17171
  1   292     -0.36657    1.09088
  1   293     -0.33413    0.92907


Fermi level: -0.34834

No gap

Forces in eV/Ang:
  0 Au    0.02730   -0.02786   -0.04021
  1 Pd    0.01246    0.04326    0.02215
  2 Pd   -0.00264   -0.03984    0.02420
  3 Pd   -0.01442    0.01165    0.02376
  4 Pd   -0.02306   -0.01522    0.02440
  5 Au    0.05219   -0.05103   -0.03405
  6 Pd   -0.01647    0.01519    0.04057
  7 Pd   -0.01935    0.00652    0.01566
  8 Pd   -0.00198    0.00355   -0.01379
  9 Pd   -0.04946    0.01327    0.04744
 10 Pd   -0.00988    0.00977   -0.04687
 11 Au    0.02989    0.01992   -0.03996
 12 Pd    0.02749    0.03478    0.04609
 13 Pd    0.00245    0.00734   -0.01779
 14 Au    0.04510   -0.05361    0.00602
 15 Pd    0.03551   -0.01903    0.01390
 16 Pd    0.03037    0.00147   -0.00566
 17 Pd   -0.02166    0.00955   -0.05055
 18 Au   -0.02791    0.01582    0.02257
 19 Pd    0.02077    0.01867    0.01669
 20 Pd   -0.00912    0.00552    0.01239
 21 Pd    0.01774   -0.00473    0.03631
 22 Pd    0.00013   -0.00620   -0.02407
 23 Au   -0.00454   -0.05750   -0.00318
 24 Au   -0.00838    0.02537    0.01043
 25 Pd    0.03244    0.02461    0.05082
 26 Pd    0.03158    0.01947    0.01118
 27 Au    0.00957    0.00398   -0.04809
 28 Pd   -0.03032   -0.00990    0.01140
 29 Pd   -0.05040    0.04943   -0.01088
 30 Pd   -0.01547   -0.01538   -0.09736
 31 Pd   -0.00677   -0.00821    0.03656
 32 Pd    0.05206   -0.05852    0.00583
 33 Pd    0.01721   -0.01849   -0.03011
 34 Pd   -0.01909   -0.01144   -0.04155
 35 Pd   -0.01883    0.04387   -0.00950
 36 Pd    0.00645   -0.00120   -0.01995
 37 Pd   -0.05878    0.00241   -0.00120
 38 Pd   -0.03436    0.00587    0.03419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.399212    0.015686   10.053615    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114334    2.207908   10.174590    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584887    4.076544   10.901884    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769441    1.830898   10.921644    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237760    3.659824   11.666417    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.453553    1.489552   11.507309    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962072    3.302785   12.567325    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146806    1.127513   12.572307    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695806    2.948378   13.343112    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.860727    0.728435   13.361574    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385902    2.583851   14.173866    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596027    0.368463   14.151717    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057360    2.197144   14.996688    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300294    0.003393   14.992642    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.771795    1.846177   15.834317    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587055    4.039823   15.796802    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515396    1.472423   16.628710    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290081    3.655496   16.613601    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.261562    1.134963   17.532814    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008208    3.343390   17.532363    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941712    0.704663   18.305493    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685402    2.925325   18.279193    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565481    0.366303   19.036503    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.346609    2.603690   19.172107    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.917679    4.336068    9.985245    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695318    6.595318   10.102261    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.320717    6.223946   10.870120    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.028673    5.806826   11.617868    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760837    5.498575   12.554648    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489221    5.114216   13.358407    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187744    4.747525   14.176841    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666760    6.569132   14.999857    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864009    4.406647   14.992151    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394130    6.201715   15.807095    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099938    5.848847   16.566437    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796668    5.471286   17.515435    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461047    5.121673   18.240551    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125082    4.789170   18.967076    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.872409    6.896094   18.958481    ( 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 08:00:28  -112.621585  -2.67
iter:   2 08:01:06  -112.960316  -3.32  -2.88
iter:   3 08:01:43  -112.596144  -3.65  -2.42
iter:   4 08:02:21  -112.581476  -4.43  -2.98
iter:   5 08:02:57  -112.578421c -4.81  -3.27
iter:   6 08:03:31  -112.577561c -4.97  -3.38
iter:   7 08:04:05  -112.577072c -4.94  -3.49
iter:   8 08:04:38  -112.577309c -5.42  -3.67
iter:   9 08:05:11  -112.577001c -5.59  -3.76
iter:  10 08:05:43  -112.577250c -5.74  -3.71
iter:  11 08:06:16  -112.576814c -6.15  -3.93
iter:  12 08:06:49  -112.576903c -6.22  -4.04c
iter:  13 08:07:23  -112.576645c -6.38  -4.16c
iter:  14 08:07:53  -112.576626c -6.68  -4.37c
iter:  15 08:08:25  -112.576620c -6.92  -4.46c
iter:  16 08:08:58  -112.576547c -7.15  -4.56c
iter:  17 08:09:32  -112.576653c -7.45c -4.48c

Converged after 17 iterations.

Dipole moment: (-0.374110, 0.358023, 0.011303) |e|*Ang

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

Kinetic:       -195.801177
Potential:      +28.483779
External:        +0.000000
XC:             +58.569728
Entropy (-ST):   -2.155008
Local:           -2.751479
--------------------------
Free energy:   -113.654157
Extrapolated:  -112.576653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42859    1.37276
  0   291     -0.41389    1.30780
  0   292     -0.39989    1.24312
  0   293     -0.37905    1.14293

  1   290     -0.39583    1.22393
  1   291     -0.38477    1.17081
  1   292     -0.36978    1.09726
  1   293     -0.33428    0.92024


Fermi level: -0.35027

No gap

Forces in eV/Ang:
  0 Au    0.02781    0.00406   -0.03854
  1 Pd   -0.01869    0.01393    0.01566
  2 Pd    0.00805   -0.00386    0.01636
  3 Pd    0.00272    0.01370    0.03085
  4 Pd   -0.01380    0.00819    0.00643
  5 Au    0.02960   -0.01797   -0.02030
  6 Pd    0.00321   -0.01424    0.00794
  7 Pd    0.02052    0.00423   -0.02358
  8 Pd   -0.00608   -0.00635   -0.00167
  9 Pd   -0.01025    0.01108    0.02893
 10 Pd    0.00142    0.02656   -0.01370
 11 Au    0.00089   -0.00655   -0.03251
 12 Pd    0.01363    0.01928    0.03961
 13 Pd    0.02073   -0.01119   -0.00127
 14 Au    0.01128   -0.02316    0.01750
 15 Pd    0.01568    0.00179    0.00787
 16 Pd    0.02024   -0.00226   -0.02048
 17 Pd    0.00997    0.02293   -0.02242
 18 Au   -0.02593    0.01427    0.00361
 19 Pd   -0.00264    0.01145   -0.00750
 20 Pd   -0.00969    0.01050   -0.00320
 21 Pd   -0.00306    0.02057    0.00429
 22 Pd   -0.00955   -0.03033   -0.01839
 23 Au    0.01232   -0.01614   -0.01543
 24 Au    0.00816    0.01068    0.02044
 25 Pd    0.02610    0.01284    0.05296
 26 Pd   -0.01521   -0.00898    0.02168
 27 Au    0.00970   -0.01217   -0.02072
 28 Pd   -0.00829   -0.00265    0.01644
 29 Pd   -0.03974    0.03545   -0.01140
 30 Pd    0.00237    0.00717   -0.03533
 31 Pd   -0.01541   -0.00222    0.02491
 32 Pd    0.00826   -0.02433    0.01053
 33 Pd   -0.00253   -0.01931   -0.01381
 34 Pd   -0.00923   -0.03935    0.02035
 35 Pd   -0.01237    0.01142   -0.01233
 36 Pd   -0.00308   -0.00345   -0.02736
 37 Pd   -0.02119   -0.00793   -0.01956
 38 Pd   -0.01827   -0.00990    0.02607

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.412092    0.013691   10.045665    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114924    2.213860   10.182998    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583943    4.073792   10.906242    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769389    1.833743   10.929469    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232940    3.660173   11.667521    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457897    1.483563   11.494426    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960608    3.303792   12.572057    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145149    1.128434   12.573382    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696844    2.946500   13.341760    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.854804    0.730742   13.370423    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384325    2.587150   14.167942    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599426    0.370161   14.143715    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059112    2.201059   15.007100    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303157    0.003066   14.991989    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.778566    1.839532   15.839340    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589737    4.036427   15.798649    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520675    1.472133   16.625768    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290186    3.656546   16.607379    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.260402    1.139800   17.538549    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011533    3.347157   17.537056    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941458    0.706068   18.307866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686758    2.926321   18.282700    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562840    0.363671   19.029957    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.345850    2.599561   19.173426    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.920899    4.338014    9.985773    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700012    6.598462   10.114109    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.320721    6.225508   10.873478    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.029087    5.803821   11.606924    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755411    5.497863   12.556810    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482027    5.122301   13.357160    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186803    4.748702   14.164703    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663414    6.567926   15.008010    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869237    4.400550   14.996133    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397378    6.199304   15.800487    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099840    5.844052   16.559385    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794728    5.475586   17.516008    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459879    5.119502   18.236272    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.114299    4.788272   18.960962    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.863198    6.892570   18.959624    ( 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 08:10:20  -112.614799  -2.89
iter:   2 08:10:53  -113.155785  -3.33  -2.92
iter:   3 08:11:26  -112.588994  -3.65  -2.33
iter:   4 08:12:00  -112.585861  -4.58  -3.22
iter:   5 08:12:32  -112.584278c -5.02  -3.42
iter:   6 08:13:05  -112.584193c -5.26  -3.52
iter:   7 08:13:37  -112.583931c -5.29  -3.66
iter:   8 08:14:11  -112.584143c -5.62  -3.85
iter:   9 08:14:46  -112.583735c -5.87  -3.90
iter:  10 08:15:26  -112.584102c -6.15  -4.03c
iter:  11 08:16:07  -112.583654c -6.33  -4.05c
iter:  12 08:16:48  -112.583686c -6.57  -4.32c
iter:  13 08:17:30  -112.583633c -6.89  -4.40c
iter:  14 08:18:11  -112.583659c -7.01  -4.52c
iter:  15 08:18:52  -112.583672c -7.18  -4.63c
iter:  16 08:19:33  -112.583663c -7.56c -4.73c

Converged after 16 iterations.

Dipole moment: (-0.006235, 0.598236, -0.017065) |e|*Ang

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

Kinetic:       -195.416802
Potential:      +28.160999
External:        +0.000000
XC:             +58.505161
Entropy (-ST):   -2.152207
Local:           -2.756918
--------------------------
Free energy:   -113.659766
Extrapolated:  -112.583663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42976    1.37283
  0   291     -0.41479    1.30665
  0   292     -0.40166    1.24604
  0   293     -0.38008    1.14229

  1   290     -0.39626    1.22051
  1   291     -0.38589    1.17067
  1   292     -0.37168    1.10095
  1   293     -0.33419    0.91406


Fermi level: -0.35142

No gap

Forces in eV/Ang:
  0 Au    0.01623    0.01213   -0.03167
  1 Pd   -0.01748    0.00315   -0.00815
  2 Pd    0.01234    0.00732    0.00266
  3 Pd    0.00498    0.00443    0.01421
  4 Pd   -0.00727    0.01209   -0.00374
  5 Au    0.02281   -0.00607   -0.01091
  6 Pd    0.01074   -0.01611    0.00806
  7 Pd    0.01328    0.00294   -0.01146
  8 Pd   -0.00523    0.00012    0.01905
  9 Pd    0.00547    0.01287    0.02854
 10 Pd    0.01399    0.01737   -0.00089
 11 Au    0.00810   -0.00778   -0.01643
 12 Pd    0.00434    0.00567   -0.00303
 13 Pd    0.00911   -0.00618   -0.00604
 14 Au   -0.01089    0.00015    0.00468
 15 Pd    0.00090    0.01271   -0.01340
 16 Pd    0.01247   -0.00900   -0.02107
 17 Pd    0.00702    0.01616   -0.01301
 18 Au   -0.02256   -0.00196    0.00896
 19 Pd   -0.00829   -0.00518   -0.00818
 20 Pd   -0.01125    0.00750   -0.00295
 21 Pd   -0.00483    0.01825   -0.00309
 22 Pd   -0.00750   -0.01923   -0.01748
 23 Au    0.00358   -0.00151   -0.01886
 24 Au    0.01388   -0.00016    0.01455
 25 Pd    0.00876    0.00634    0.02641
 26 Pd   -0.01628   -0.01395    0.00933
 27 Au    0.00943   -0.00071   -0.01409
 28 Pd    0.00313   -0.00445    0.02534
 29 Pd   -0.02475    0.00344    0.00452
 30 Pd    0.01355    0.00792    0.00316
 31 Pd   -0.00701    0.00168    0.00747
 32 Pd   -0.01320   -0.01078   -0.00572
 33 Pd   -0.01432   -0.01286   -0.00473
 34 Pd    0.00100   -0.01636    0.03501
 35 Pd   -0.00531   -0.00277   -0.00210
 36 Pd   -0.01458    0.00346   -0.02258
 37 Pd    0.00858   -0.01273   -0.00725
 38 Pd   -0.00546   -0.01372    0.00719

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.872    19.872   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.886    83.886   1.4% ||
Hamiltonian:                                14.211     0.106   0.0% |
 Atomic:                                     1.705     0.557   0.0% |
  XC Correction:                             1.149     1.149   0.0% |
 Calculate atomic Hamiltonians:              6.540     6.540   0.1% |
 Communicate:                                0.096     0.096   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 5.717     5.717   0.1% |
LCAO initialization:                        51.250     0.449   0.0% |
 LCAO eigensolver:                           6.121     0.002   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.017     0.017   0.0% |
  Distribute overlap matrix:                 0.456     0.456   0.0% |
  Orbital Layouts:                           0.352     0.352   0.0% |
  Potential matrix:                          5.214     5.214   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              43.190    43.190   0.7% |
 Set positions (LCAO WFS):                   1.490     0.402   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.686     0.686   0.0% |
  ST tci:                                    0.318     0.318   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                0.504     0.504   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                5946.217    62.392   1.0% |
 Davidson:                                5079.032   906.605  14.7% |-----|
  Apply H:                                 538.439   525.038   8.5% |--|
   HMM T:                                   13.401    13.401   0.2% |
  Subspace diag:                           904.743     0.042   0.0% |
   calc_h_matrix:                          689.639   146.976   2.4% ||
    Apply H:                               542.663   528.219   8.6% |--|
     HMM T:                                 14.444    14.444   0.2% |
   diagonalize:                             16.002    16.002   0.3% |
   rotate_psi:                             199.059   199.059   3.2% ||
  calc. matrices:                         1937.509   857.592  13.9% |-----|
   Apply H:                               1079.916  1053.147  17.1% |------|
    HMM T:                                  26.770    26.770   0.4% |
  diagonalize:                             432.489   432.489   7.0% |--|
  rotate_psi:                              359.249   359.249   5.8% |-|
 Density:                                  500.532     0.008   0.0% |
  Atomic density matrices:                   1.255     1.255   0.0% |
  Mix:                                     195.701   195.701   3.2% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          303.473   303.466   4.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              286.201     1.875   0.0% |
  Atomic:                                   34.891    13.447   0.2% |
   XC Correction:                           21.444    21.444   0.3% |
  Calculate atomic Hamiltonians:           145.655   145.655   2.4% ||
  Communicate:                               0.984     0.984   0.0% |
  Poisson:                                   1.131     1.131   0.0% |
  XC 3D grid:                              101.664   101.664   1.7% ||
 Orthonormalize:                            18.060     0.003   0.0% |
  calc_s_matrix:                             3.010     3.010   0.0% |
  inverse-cholesky:                          0.565     0.565   0.0% |
  projections:                              10.053    10.053   0.2% |
  rotate_psi_s:                              4.428     4.428   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.725    35.725   0.6% |
-------------------------------------------------------------------
Total:                                              6151.701 100.0%

Memory usage: 931.05 MiB
Date: Mon Mar 27 08:19:47 2023
