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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 01:54:23 2023
Arch:   x86_64
Pid:    82525
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: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.21 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 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 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Pd     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 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 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)

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 01:55:54  -141.796338
iter:   2 01:56:25  -132.353848  -1.29  -1.20
iter:   3 01:56:55  -130.748307  -1.55  -1.27
iter:   4 01:57:26  -156.698229  -0.86  -1.28
iter:   5 01:58:00  -127.642609  -0.73  -1.25
iter:   6 01:58:35  -116.429240  -1.67  -1.65
iter:   7 01:59:07  -111.653897  -1.70  -1.77
iter:   8 01:59:40  -111.638353  -2.31  -1.80
iter:   9 02:00:14  -110.434534  -2.02  -1.89
iter:  10 02:00:46  -109.441599  -2.51  -2.00
iter:  11 02:01:20  -109.282819  -2.93  -2.13
iter:  12 02:01:53  -109.168361c -3.14  -2.18
iter:  13 02:02:27  -109.088962c -2.96  -2.25
iter:  14 02:02:59  -109.075188c -3.24  -2.37
iter:  15 02:03:33  -109.035757c -3.40  -2.39
iter:  16 02:04:06  -109.106427c -3.79  -2.54
iter:  17 02:04:40  -109.031434c -4.00  -2.49
iter:  18 02:05:12  -109.008993c -3.71  -2.60
iter:  19 02:05:46  -109.008540c -4.07  -2.74
iter:  20 02:06:20  -109.005508c -4.59  -2.79
iter:  21 02:06:54  -109.004332c -4.34  -2.84
iter:  22 02:07:27  -109.005226c -4.38  -2.90
iter:  23 02:08:01  -109.010707c -4.83  -2.95
iter:  24 02:08:34  -108.999263c -4.52  -2.93
iter:  25 02:09:07  -108.998254c -4.78  -3.11
iter:  26 02:09:39  -108.997597c -5.47  -3.31
iter:  27 02:10:13  -108.996674c -5.04  -3.46
iter:  28 02:10:47  -108.996876c -5.46  -3.75
iter:  29 02:11:20  -108.997783c -5.74  -3.72
iter:  30 02:11:54  -108.996577c -5.85  -3.52
iter:  31 02:12:29  -108.996470c -6.37  -3.96
iter:  32 02:13:01  -108.996548c -6.69  -4.09c
iter:  33 02:13:35  -108.996555c -6.70  -4.17c
iter:  34 02:14:08  -108.996615c -7.08  -4.44c
iter:  35 02:14:40  -108.996610c -7.65c -4.59c

Converged after 35 iterations.

Dipole moment: (0.431224, -0.449858, 0.087802) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -184.378092
Potential:      +23.597429
External:        +0.000000
XC:             +55.519370
Entropy (-ST):   -2.098111
Local:           -2.686261
--------------------------
Free energy:   -110.045665
Extrapolated:  -108.996610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54556    1.43876
  0   283     -0.52072    1.33326
  0   284     -0.49157    1.19808
  0   285     -0.46580    1.07178

  1   282     -0.53190    1.38201
  1   283     -0.50499    1.26159
  1   284     -0.47270    1.10598
  1   285     -0.42939    0.89027


Fermi level: -0.45142

No gap

Forces in eV/Ang:
  0 Au    0.08519   -0.02226    0.11727
  1 Pd    0.19170   -0.08236    0.17380
  2 Au   -0.03964   -0.01890   -0.46853
  3 Pd   -0.02589   -0.10078    0.03633
  4 Au   -0.09011    0.04554   -0.60993
  5 Pd   -0.19903   -0.20569   -0.13134
  6 Au    0.19302    0.07825   -0.21893
  7 Pd   -0.11101   -0.23408    0.01722
  8 Pd    0.09865   -0.13595    0.24021
  9 Pd    0.20789   -0.23138    0.03874
 10 Pd   -0.20654    0.01849    0.07875
 11 Pd   -0.03058   -0.04488   -0.10833
 12 Au    0.03191   -0.00541   -0.07059
 13 Pd   -0.06700   -0.29681   -0.22008
 14 Pd    0.01973    0.02895    0.00524
 15 Pd   -0.09181    0.15870   -0.16496
 16 Au   -0.26300   -0.11707   -0.21071
 17 Pd    0.11224    0.43161   -0.03144
 18 Au    0.34393   -0.24190    0.76545
 19 Pd    0.23850    0.20112    0.30602
 20 Pd    0.13893   -0.08252   -0.02238
 21 Pd   -0.28587    0.03476   -0.05143
 22 Pd   -0.11564   -0.17085   -0.10372
 23 Au   -0.05403    0.21982    0.36224
 24 Pd   -0.00398   -0.00686    0.10787
 25 Pd    0.09144    0.04751    0.09229
 26 Pd   -0.04092    0.28381    0.01164
 27 Pd   -0.15463    0.13719   -0.17266
 28 Pd   -0.02962    0.19651    0.16690
 29 Pd   -0.00176    0.17178    0.31734
 30 Pd   -0.09591    0.32705    0.17305
 31 Pd    0.13448   -0.24545   -0.10199
 32 Pd    0.14164    0.22287    0.10837
 33 Pd   -0.12372   -0.14335   -0.02920
 34 Pd    0.08559   -0.22266    0.31774
 35 Pd    0.12823   -0.18588   -0.01803
 36 Pd   -0.03713    0.21630   -0.17338
 37 Pd   -0.17631   -0.02836   -0.55383

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288168   -0.002226   10.080741    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093651    2.189976   10.086394    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.583436    4.028165   10.841386    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789979    1.821765   10.891872    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270638    3.668241   11.646471    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464913    1.444905   11.694330    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.991200    3.305143   12.504797    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165964    1.075698   12.528412    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699848    2.917354   13.369936    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915940    0.709600   13.349789    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361579    2.566429   14.173015    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584342    0.361881   14.154307    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.077672    2.197671   14.977307    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272949   -0.029681   14.962357    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794541    1.834738   15.804114    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578219    4.045926   15.787095    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.458517    1.453768   16.601745    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290873    3.706848   16.619672    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.211458    1.074916   17.518586    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995748    3.317430   17.472643    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909045    0.724486   18.259028    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661397    2.934425   18.256123    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575836    0.349284   19.070120    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.376829    2.586563   19.116716    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868916    4.395738   10.079801    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673290    6.599387   10.078243    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378140    6.256649   10.889403    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.059018    5.875618   11.690198    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763768    5.515181   12.543379    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484641    5.146339   13.377649    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167474    4.795498   14.182445    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677595    6.570091   14.974166    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883478    4.418711   14.995202    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369861    6.213932   15.800670    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083040    5.839633   16.654589    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779553    5.476942   17.440238    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481103    5.150791   18.243928    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159435    4.759956   19.025108    ( 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 02:15:43  -111.719407  -1.49
iter:   2 02:16:25  -115.986056  -1.93  -2.03
iter:   3 02:17:08  -110.476500  -2.21  -1.81
iter:   4 02:17:50  -109.430606  -2.91  -2.14
iter:   5 02:18:30  -109.371209  -2.98  -2.52
iter:   6 02:19:01  -109.274302c -3.43  -2.53
iter:   7 02:19:32  -109.249707c -3.51  -2.75
iter:   8 02:20:04  -109.243637c -3.90  -2.86
iter:   9 02:20:36  -109.247143c -4.53  -2.97
iter:  10 02:21:07  -109.234402c -4.46  -2.96
iter:  11 02:21:38  -109.233829c -4.57  -3.17
iter:  12 02:22:09  -109.233716c -5.07  -3.31
iter:  13 02:22:41  -109.233375c -5.09  -3.41
iter:  14 02:23:11  -109.233604c -5.31  -3.61
iter:  15 02:23:43  -109.233713c -5.64  -3.74
iter:  16 02:24:15  -109.233340c -5.70  -3.60
iter:  17 02:24:46  -109.233041c -6.18  -3.79
iter:  18 02:25:18  -109.232855c -6.31  -3.96
iter:  19 02:25:50  -109.232780c -6.38  -4.04c
iter:  20 02:26:20  -109.232734c -6.71  -4.13c
iter:  21 02:26:52  -109.232786c -6.85  -4.22c
iter:  22 02:27:24  -109.232839c -6.83  -4.31c
iter:  23 02:27:55  -109.232903c -7.08  -4.32c
iter:  24 02:28:26  -109.232897c -7.29  -4.44c
iter:  25 02:28:58  -109.232897c -7.41c -4.63c

Converged after 25 iterations.

Dipole moment: (0.409738, 0.273055, -0.002742) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.855745
Potential:      +27.230136
External:        +0.000000
XC:             +56.159708
Entropy (-ST):   -2.100281
Local:           -2.716855
--------------------------
Free energy:   -110.283037
Extrapolated:  -109.232897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55684    1.44689
  0   283     -0.53339    1.34833
  0   284     -0.50299    1.20841
  0   285     -0.47671    1.07995

  1   282     -0.53700    1.36409
  1   283     -0.51041    1.24365
  1   284     -0.47691    1.08093
  1   285     -0.44392    0.91640


Fermi level: -0.46068

No gap

Forces in eV/Ang:
  0 Au    0.08861   -0.00978   -0.00031
  1 Pd    0.12423   -0.10018    0.07636
  2 Au   -0.02650   -0.00513   -0.12490
  3 Pd    0.04155   -0.00968    0.00760
  4 Au   -0.07765   -0.00096   -0.21041
  5 Pd   -0.08076    0.03724   -0.11251
  6 Au   -0.05663    0.05579    0.12528
  7 Pd   -0.05110    0.09995    0.05919
  8 Pd    0.03641    0.02023   -0.03538
  9 Pd    0.00645    0.01498    0.04945
 10 Pd    0.07427    0.05634   -0.06366
 11 Pd    0.00372   -0.02458   -0.05262
 12 Au   -0.06637   -0.00924    0.08393
 13 Pd    0.00265    0.04569    0.14300
 14 Pd   -0.11699    0.01705    0.00218
 15 Pd    0.00756   -0.05203    0.02719
 16 Au    0.21882   -0.00952    0.12094
 17 Pd    0.00361   -0.19148   -0.01129
 18 Au   -0.03049    0.04566    0.27596
 19 Pd    0.05524   -0.03226    0.12470
 20 Pd    0.10885   -0.01751   -0.01513
 21 Pd   -0.00312   -0.01161    0.00521
 22 Pd   -0.01158    0.03102   -0.10407
 23 Au   -0.17266    0.07538   -0.01051
 24 Pd    0.02656    0.03825    0.03491
 25 Pd    0.04630   -0.00920    0.04937
 26 Pd   -0.07044    0.03019   -0.01755
 27 Pd   -0.14742   -0.07095   -0.09181
 28 Pd    0.07217   -0.04209    0.00123
 29 Pd    0.05131   -0.11008   -0.12243
 30 Pd    0.00664   -0.02596   -0.10409
 31 Pd   -0.05846    0.10950    0.02550
 32 Pd   -0.05850   -0.01474    0.01062
 33 Pd   -0.01961    0.03258   -0.01199
 34 Pd    0.17270    0.12794    0.08898
 35 Pd    0.12374   -0.09364    0.06936
 36 Pd   -0.10370    0.02295   -0.05829
 37 Pd   -0.11746   -0.02019   -0.21067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.299514   -0.003735   10.083049    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111000    2.177427   10.098176    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579760    4.027229   10.818437    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793985    1.818700   10.893424    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260386    3.669046   11.611391    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452149    1.444852   11.679461    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.988889    3.312777   12.514063    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158186    1.081905   12.535198    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705781    2.916842   13.370880    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920793    0.706611   13.355945    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365539    2.572931   14.167659    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584137    0.358309   14.146416    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071085    2.196557   14.985034    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271900   -0.030634   14.973528    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782200    1.837172   15.804456    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577209    4.043430   15.786761    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.477084    1.450395   16.610703    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293507    3.694623   16.617815    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.215006    1.075057   17.563906    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006522    3.317933   17.492325    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923666    0.720933   18.256934    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655350    2.933856   18.255664    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572267    0.349249   19.056721    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.356957    2.599156   19.122803    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871727    4.399764   10.085755    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680155    6.599334   10.085459    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369656    6.265601   10.887726    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039885    5.870634   11.676758    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771033    5.514523   12.546845    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490191    5.137786   13.370658    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166282    4.799201   14.174569    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673917    6.577110   14.974905    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879938    4.421556   14.998522    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365257    6.214616   15.798782    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103548    5.849114   16.670618    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795582    5.463038   17.447428    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469074    5.157607   18.234123    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143129    4.757192   18.991120    ( 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 02:29:47  -110.077590  -2.21
iter:   2 02:30:18  -114.262824  -2.16  -2.26
iter:   3 02:30:48  -109.785924  -2.50  -1.91
iter:   4 02:31:20  -109.338748  -3.24  -2.42
iter:   5 02:31:51  -109.326816  -3.75  -2.93
iter:   6 02:32:23  -109.316317c -4.39  -2.93
iter:   7 02:32:53  -109.308882c -4.64  -3.13
iter:   8 02:33:26  -109.307301c -4.60  -3.28
iter:   9 02:33:57  -109.306703c -5.16  -3.45
iter:  10 02:34:28  -109.307334c -5.24  -3.54
iter:  11 02:34:58  -109.306441c -5.55  -3.61
iter:  12 02:35:31  -109.306485c -5.79  -3.76
iter:  13 02:36:02  -109.306529c -6.10  -3.91
iter:  14 02:36:34  -109.306491c -6.18  -3.93
iter:  15 02:37:05  -109.306267c -6.40  -4.06c
iter:  16 02:37:37  -109.306298c -6.57  -4.12c
iter:  17 02:38:08  -109.306168c -6.84  -4.29c
iter:  18 02:38:39  -109.306177c -7.13  -4.37c
iter:  19 02:39:09  -109.306169c -7.27  -4.47c
iter:  20 02:39:42  -109.306169c -7.34  -4.56c
iter:  21 02:40:13  -109.306162c -7.61c -4.66c

Converged after 21 iterations.

Dipole moment: (0.261559, 0.439917, -0.024264) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.251049
Potential:      +28.319678
External:        +0.000000
XC:             +56.356327
Entropy (-ST):   -2.090491
Local:           -2.685873
--------------------------
Free energy:   -110.351408
Extrapolated:  -109.306162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56051    1.43901
  0   283     -0.53823    1.34485
  0   284     -0.50821    1.20648
  0   285     -0.48434    1.08989

  1   282     -0.54152    1.35926
  1   283     -0.51256    1.22720
  1   284     -0.47879    1.06230
  1   285     -0.45041    0.92065


Fermi level: -0.46631

No gap

Forces in eV/Ang:
  0 Au    0.07023    0.00656    0.01320
  1 Pd    0.09424   -0.05634    0.06212
  2 Au   -0.01686   -0.01123   -0.07016
  3 Pd    0.00424    0.03973    0.02537
  4 Au   -0.02652   -0.04421   -0.13863
  5 Pd    0.00361    0.03477   -0.07725
  6 Au   -0.05755    0.01249    0.08551
  7 Pd   -0.05066    0.04902    0.04898
  8 Pd    0.00159    0.02485   -0.04686
  9 Pd   -0.04810    0.06453    0.04100
 10 Pd    0.03922    0.00571   -0.06205
 11 Pd    0.03386    0.04182    0.03646
 12 Au   -0.04606   -0.00391    0.10820
 13 Pd    0.00566    0.03980    0.06853
 14 Pd    0.02896    0.00994    0.00200
 15 Pd    0.02122   -0.07098   -0.01298
 16 Au    0.06423    0.00752   -0.00532
 17 Pd    0.01671   -0.09214   -0.06184
 18 Au    0.04110    0.05651    0.19213
 19 Pd   -0.01406   -0.04522    0.04382
 20 Pd    0.01916    0.00573   -0.00353
 21 Pd    0.04398   -0.03873   -0.00140
 22 Pd    0.00367    0.02901   -0.05064
 23 Au   -0.15848    0.06161   -0.00178
 24 Pd   -0.00069    0.01153    0.04163
 25 Pd    0.00985   -0.00277    0.04603
 26 Pd   -0.05450   -0.02723   -0.04022
 27 Pd   -0.03885   -0.02261   -0.04220
 28 Pd    0.00931   -0.02032   -0.00596
 29 Pd    0.01303   -0.06930   -0.10581
 30 Pd    0.00921   -0.02990   -0.04293
 31 Pd   -0.06088    0.04972    0.05473
 32 Pd   -0.04319   -0.03139    0.02531
 33 Pd    0.06281    0.00354   -0.07061
 34 Pd    0.09570    0.03918   -0.00905
 35 Pd    0.05847   -0.00857    0.03165
 36 Pd   -0.04157   -0.01866   -0.03173
 37 Pd   -0.09700    0.00035   -0.07890

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.310515   -0.005198   10.085287    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127823    2.165259   10.109600    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.576196    4.026321   10.796184    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797869    1.815727   10.894929    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250446    3.669827   11.577376    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.439773    1.444800   11.665043    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.986648    3.320180   12.523048    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150644    1.087923   12.541779    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711534    2.916346   13.371796    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925498    0.703714   13.361914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369380    2.579234   14.162464    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583939    0.354846   14.138764    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064697    2.195477   14.992526    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270882   -0.031558   14.984361    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770234    1.839532   15.804787    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576230    4.041010   15.786438    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495089    1.447124   16.619390    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296061    3.682768   16.616015    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218447    1.075193   17.607851    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016969    3.318421   17.511410    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.937844    0.717487   18.254903    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649486    2.933304   18.255218    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568807    0.349216   19.043729    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.337687    2.611368   19.128706    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874454    4.403668   10.091528    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686812    6.599283   10.092456    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361430    6.274282   10.886099    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021332    5.865801   11.663725    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.778077    5.513884   12.550206    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495573    5.129493   13.363879    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165126    4.802792   14.166933    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670350    6.583917   14.975622    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876506    4.424315   15.001741    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.360793    6.215280   15.796951    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123433    5.858307   16.686160    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.811124    5.449556   17.454400    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457411    5.164217   18.224614    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127318    4.754512   18.958163    ( 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 02:41:01  -110.355950  -2.23
iter:   2 02:41:32  -118.345135  -1.95  -2.20
iter:   3 02:42:05  -109.997469  -2.39  -1.78
iter:   4 02:42:36  -109.383024  -3.02  -2.36
iter:   5 02:43:06  -109.351973  -3.63  -2.86
iter:   6 02:43:38  -109.348128c -4.31  -2.96
iter:   7 02:44:10  -109.337478c -4.71  -3.07
iter:   8 02:44:42  -109.334540c -4.50  -3.23
iter:   9 02:45:13  -109.333713c -5.03  -3.44
iter:  10 02:45:45  -109.333930c -5.28  -3.57
iter:  11 02:46:17  -109.333805c -5.44  -3.69
iter:  12 02:46:47  -109.333536c -5.88  -3.65
iter:  13 02:47:19  -109.333493c -6.14  -3.90
iter:  14 02:47:52  -109.333217c -6.07  -3.90
iter:  15 02:48:23  -109.333164c -6.39  -4.21c
iter:  16 02:48:53  -109.333152c -6.67  -4.28c
iter:  17 02:49:25  -109.333115c -7.06  -4.43c
iter:  18 02:49:57  -109.333187c -7.25  -4.39c
iter:  19 02:50:28  -109.333202c -7.30  -4.52c
iter:  20 02:50:59  -109.333228c -7.46c -4.62c

Converged after 20 iterations.

Dipole moment: (0.059074, 0.601126, -0.046458) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.694037
Potential:      +28.614496
External:        +0.000000
XC:             +56.466171
Entropy (-ST):   -2.080235
Local:           -2.679740
--------------------------
Free energy:   -110.373346
Extrapolated:  -109.333228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56471    1.42948
  0   283     -0.54408    1.34182
  0   284     -0.51460    1.20573
  0   285     -0.49160    1.09348

  1   282     -0.54721    1.35556
  1   283     -0.51522    1.20871
  1   284     -0.48133    1.04235
  1   285     -0.45794    0.92555


Fermi level: -0.47285

No gap

Forces in eV/Ang:
  0 Au    0.05037    0.02314    0.01889
  1 Pd    0.06039   -0.01133    0.04355
  2 Au   -0.00691   -0.02019   -0.02277
  3 Pd   -0.02748    0.09236    0.03358
  4 Au    0.01913   -0.08946   -0.07326
  5 Pd    0.09004    0.04016   -0.04863
  6 Au   -0.05838   -0.02738    0.04704
  7 Pd   -0.04951    0.00977    0.03782
  8 Pd   -0.03138    0.03235   -0.06031
  9 Pd   -0.10302    0.11250    0.03568
 10 Pd    0.01186   -0.03992   -0.05485
 11 Pd    0.06314    0.10181    0.11886
 12 Au   -0.02635    0.00126    0.12563
 13 Pd    0.01144    0.03916    0.00690
 14 Pd    0.15350    0.00670    0.00307
 15 Pd    0.03782   -0.09461   -0.04636
 16 Au   -0.06584    0.02658   -0.11339
 17 Pd    0.01777   -0.02082   -0.11041
 18 Au    0.10301    0.07527    0.12637
 19 Pd   -0.09017   -0.06157   -0.02386
 20 Pd   -0.07703    0.03845    0.01551
 21 Pd    0.09923   -0.06687    0.00814
 22 Pd    0.02888    0.03517    0.01327
 23 Au   -0.14065    0.04570    0.01693
 24 Pd   -0.02541   -0.01485    0.04407
 25 Pd   -0.02545   -0.00286    0.03670
 26 Pd   -0.03907   -0.09296   -0.06493
 27 Pd    0.05756    0.01501   -0.00177
 28 Pd   -0.04077   -0.00696   -0.01199
 29 Pd   -0.02092   -0.03636   -0.09793
 30 Pd    0.01206   -0.03884    0.01128
 31 Pd   -0.06818   -0.00124    0.08625
 32 Pd   -0.03013   -0.04779    0.04232
 33 Pd    0.13736   -0.02074   -0.12767
 34 Pd    0.04184   -0.02775   -0.09529
 35 Pd   -0.02080    0.08222    0.00303
 36 Pd    0.02579   -0.06813    0.01233
 37 Pd   -0.07694    0.01677    0.07081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.320753   -0.003546   10.088428    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.141899    2.158467   10.119495    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.573814    4.023825   10.782982    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796781    1.823594   10.899088    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.247742    3.661167   11.553479    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442982    1.448489   11.653356    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.980050    3.320878   12.531490    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142008    1.091210   12.548624    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711119    2.919166   13.366511    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917524    0.713426   13.368304    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371947    2.578054   14.154687    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590213    0.363552   14.147199    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.059193    2.195108   15.008552    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271465   -0.028529   14.989554    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780474    1.841330   15.805258    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579468    4.030587   15.781282    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496046    1.448139   16.611402    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299222    3.676081   16.603923    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.231092    1.082471   17.641907    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012947    3.312744   17.518149    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936662    0.719692   18.255523    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656412    2.926320   18.255751    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569973    0.352468   19.039028    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.314596    2.621921   19.133744    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873094    4.403908   10.098807    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687393    6.599055   10.099511    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353672    6.269260   10.878786    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018533    5.865394   11.657353    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.777058    5.513242   12.550805    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495872    5.122363   13.351437    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165658    4.801054   14.164945    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662052    6.586419   14.984530    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872150    4.421104   15.007691    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372518    6.213212   15.783093    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.136814    5.859233   16.684059    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.816255    5.451495   17.457822    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454702    5.160663   18.221264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.112044    4.754956   18.949490    ( 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 02:51:47  -109.505599  -2.52
iter:   2 02:52:18  -110.698542  -2.86  -2.61
iter:   3 02:52:50  -109.432602  -3.18  -2.16
iter:   4 02:53:22  -109.371783  -3.92  -2.79
iter:   5 02:53:53  -109.369180c -4.53  -3.15
iter:   6 02:54:26  -109.367302c -4.59  -3.24
iter:   7 02:54:57  -109.366866c -4.75  -3.41
iter:   8 02:55:27  -109.367660c -5.30  -3.56
iter:   9 02:56:00  -109.367206c -5.44  -3.56
iter:  10 02:56:30  -109.366111c -5.60  -3.55
iter:  11 02:57:02  -109.366050c -5.79  -3.81
iter:  12 02:57:34  -109.365888c -6.06  -3.90
iter:  13 02:58:06  -109.365811c -6.17  -4.02c
iter:  14 02:58:37  -109.365706c -6.36  -4.19c
iter:  15 02:59:09  -109.365912c -6.62  -4.19c
iter:  16 02:59:44  -109.365748c -6.83  -4.10c
iter:  17 03:00:28  -109.365746c -7.17  -4.33c
iter:  18 03:01:07  -109.365797c -7.14  -4.40c
iter:  19 03:01:41  -109.365798c -7.32  -4.53c
iter:  20 03:02:17  -109.365800c -7.58c -4.66c

Converged after 20 iterations.

Dipole moment: (0.030374, 0.523247, -0.038846) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.667139
Potential:      +29.411992
External:        +0.000000
XC:             +56.584464
Entropy (-ST):   -2.071835
Local:           -2.659200
--------------------------
Free energy:   -110.401717
Extrapolated:  -109.365800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56913    1.42922
  0   283     -0.54739    1.33658
  0   284     -0.51929    1.20670
  0   285     -0.49469    1.08650

  1   282     -0.55217    1.35758
  1   283     -0.51719    1.19662
  1   284     -0.48550    1.04076
  1   285     -0.46113    0.91913


Fermi level: -0.47735

No gap

Forces in eV/Ang:
  0 Au    0.03051    0.01643   -0.00120
  1 Pd    0.02582    0.00979    0.00149
  2 Au   -0.00042   -0.01102   -0.00510
  3 Pd   -0.00188    0.03601    0.04617
  4 Au    0.04872   -0.02937   -0.02276
  5 Pd    0.03337   -0.01893   -0.00485
  6 Au   -0.06193   -0.01210    0.04703
  7 Pd   -0.00489   -0.01126    0.03890
  8 Pd   -0.03429    0.02419   -0.05439
  9 Pd   -0.04324    0.03833    0.04141
 10 Pd    0.00441   -0.01277   -0.06556
 11 Pd    0.00019    0.02511   -0.04001
 12 Au    0.03226   -0.03161    0.06455
 13 Pd    0.02716    0.00287   -0.00277
 14 Pd    0.05736   -0.01694   -0.00259
 15 Pd    0.02673    0.02031   -0.05268
 16 Au    0.02601    0.00724   -0.01720
 17 Pd   -0.02064    0.02864   -0.01265
 18 Au   -0.04737    0.07171    0.08199
 19 Pd   -0.02705   -0.00048   -0.02298
 20 Pd    0.00675   -0.00661    0.01460
 21 Pd    0.00156   -0.01543   -0.01234
 22 Pd    0.02209   -0.01209   -0.00287
 23 Au   -0.04511    0.00147   -0.00286
 24 Pd   -0.03658   -0.01668    0.02307
 25 Pd   -0.02102    0.00028    0.03577
 26 Pd    0.01322   -0.02367    0.01262
 27 Pd    0.01692    0.01607    0.04569
 28 Pd   -0.03982    0.00410    0.02313
 29 Pd   -0.01877    0.04299   -0.06238
 30 Pd    0.00754   -0.02298   -0.04593
 31 Pd    0.00956   -0.04554    0.04150
 32 Pd    0.01587   -0.04187    0.02046
 33 Pd    0.03371   -0.03415   -0.04308
 34 Pd   -0.01127   -0.01041   -0.06096
 35 Pd   -0.03797    0.02683   -0.00533
 36 Pd    0.04287   -0.01035   -0.04286
 37 Pd   -0.03846    0.01738    0.06280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.330155   -0.000938   10.089708    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152870    2.155666   10.124836    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.572395    4.021306   10.774214    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796742    1.830726   10.907176    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.252081    3.654334   11.536809    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446699    1.446946   11.646512    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.968958    3.320600   12.542135    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137240    1.091528   12.557357    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707124    2.923335   13.357420    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909669    0.721437   13.377155    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373897    2.576859   14.142180    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592272    0.369391   14.143161    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060914    2.190395   15.024010    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275265   -0.027424   14.992440    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790057    1.839936   15.805105    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584081    4.029685   15.772067    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.502638    1.448922   16.607577    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297835    3.676272   16.597851    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.229368    1.094806   17.671842    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009567    3.310978   17.520273    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939473    0.718923   18.257446    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.657870    2.921780   18.254106    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572854    0.351759   19.035011    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.297634    2.627623   19.136116    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867946    4.402254   10.105394    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685721    6.599036   10.107980    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351660    6.265774   10.877883    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.017029    5.866834   11.659532    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772221    5.513609   12.554845    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494175    5.124825   13.337712    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166659    4.797991   14.156776    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660161    6.581798   14.993343    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872473    4.414726   15.013079    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380365    6.207777   15.772177    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142782    5.859383   16.677401    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.815108    5.453714   17.459276    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457982    5.159171   18.212601    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.099072    4.757106   18.950027    ( 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 03:03:12  -109.507770  -2.69
iter:   2 03:03:47  -111.605179  -2.75  -2.62
iter:   3 03:04:22  -109.414230  -3.16  -2.05
iter:   4 03:04:58  -109.386595  -4.00  -2.98
iter:   5 03:05:35  -109.385502c -4.68  -3.27
iter:   6 03:06:11  -109.384286c -4.78  -3.33
iter:   7 03:06:48  -109.384172c -5.00  -3.50
iter:   8 03:07:24  -109.384030c -5.39  -3.66
iter:   9 03:08:00  -109.384503c -5.59  -3.77
iter:  10 03:08:36  -109.383751c -5.72  -3.59
iter:  11 03:09:11  -109.383297c -6.04  -3.87
iter:  12 03:09:46  -109.383313c -6.25  -4.03c
iter:  13 03:10:22  -109.383216c -6.47  -4.10c
iter:  14 03:10:58  -109.383175c -6.56  -4.29c
iter:  15 03:11:34  -109.383186c -6.90  -4.46c
iter:  16 03:12:09  -109.383153c -7.14  -4.52c
iter:  17 03:12:43  -109.383176c -7.36  -4.41c
iter:  18 03:13:20  -109.383191c -7.64c -4.65c

Converged after 18 iterations.

Dipole moment: (0.032549, 0.465403, -0.031898) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.433189
Potential:      +29.172946
External:        +0.000000
XC:             +56.569653
Entropy (-ST):   -2.066283
Local:           -2.659459
--------------------------
Free energy:   -110.416332
Extrapolated:  -109.383191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57155    1.43081
  0   283     -0.54798    1.33017
  0   284     -0.52070    1.20375
  0   285     -0.49638    1.08482

  1   282     -0.55447    1.35877
  1   283     -0.51724    1.18708
  1   284     -0.48807    1.04346
  1   285     -0.46101    0.90846


Fermi level: -0.47937

No gap

Forces in eV/Ang:
  0 Au    0.01189    0.01031    0.00443
  1 Pd    0.00225    0.00221   -0.01612
  2 Au    0.01479   -0.00076    0.00146
  3 Pd    0.00391   -0.01266    0.04113
  4 Au    0.00768    0.00309   -0.01522
  5 Pd    0.00704   -0.01821   -0.01191
  6 Au   -0.01736   -0.01056    0.01396
  7 Pd    0.01948   -0.02136    0.00376
  8 Pd   -0.00565    0.01466   -0.01750
  9 Pd   -0.00471   -0.01144    0.01396
 10 Pd   -0.00559    0.01373   -0.01858
 11 Pd   -0.00441    0.01234   -0.04229
 12 Au    0.00949   -0.02504    0.04500
 13 Pd    0.00811   -0.01199    0.01411
 14 Pd    0.02819   -0.01989    0.00668
 15 Pd    0.01249    0.00910   -0.03833
 16 Au    0.02157    0.00518   -0.01554
 17 Pd   -0.00704    0.02709    0.00508
 18 Au   -0.04284    0.02172    0.04032
 19 Pd    0.00069    0.02218   -0.00608
 20 Pd    0.00456   -0.01110   -0.00762
 21 Pd   -0.03583    0.01755   -0.04064
 22 Pd    0.01292   -0.01471   -0.02186
 23 Au   -0.00198   -0.00071    0.00917
 24 Pd   -0.02401   -0.00221    0.02439
 25 Pd   -0.00313   -0.00115    0.03869
 26 Pd    0.00877    0.01244    0.01276
 27 Pd    0.02119    0.01827    0.02114
 28 Pd   -0.02505   -0.00834    0.01452
 29 Pd   -0.00514    0.03024   -0.03251
 30 Pd   -0.01058   -0.00685   -0.01464
 31 Pd    0.01672   -0.01621    0.03152
 32 Pd    0.01576   -0.02710    0.00693
 33 Pd    0.00909    0.00949   -0.01864
 34 Pd   -0.03880   -0.02004   -0.02208
 35 Pd   -0.01846    0.00438   -0.00470
 36 Pd   -0.00209    0.00637   -0.05234
 37 Pd    0.00715    0.00393    0.02376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.338080    0.001895   10.091649    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.160913    2.152920   10.126816    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.573592    4.019739   10.767497    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797325    1.832712   10.917504    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253629    3.650620   11.521759    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449203    1.444410   11.638926    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960806    3.319331   12.550382    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136465    1.089335   12.562758    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705076    2.927740   13.350358    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904673    0.724379   13.384096    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374497    2.578740   14.132975    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593679    0.375138   14.136571    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.061398    2.184659   15.040469    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277926   -0.028253   14.997509    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799474    1.836794   15.806257    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588338    4.028281   15.761695    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509551    1.450114   16.602501    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297069    3.678403   16.593808    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.224863    1.104132   17.698124    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008118    3.312634   17.522455    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941572    0.717228   18.256890    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.653938    2.921474   18.247119    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576009    0.349951   19.028421    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.285416    2.632390   19.139732    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862208    4.401617   10.113445    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685123    6.598774   10.118978    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350207    6.265851   10.877874    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018376    5.869862   11.661560    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766734    5.512139   12.558782    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493142    5.128384   13.324623    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165373    4.795562   14.150805    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660097    6.578676   15.003452    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873895    4.407588   15.017476    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386914    6.207125   15.762301    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142587    5.856970   16.671885    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.813715    5.454941   17.460158    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457494    5.159174   18.200078    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.091661    4.758416   18.950473    ( 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 03:14:12  -109.445168  -2.80
iter:   2 03:14:47  -110.477005  -3.07  -2.80
iter:   3 03:15:26  -109.395914  -3.45  -2.19
iter:   4 03:16:01  -109.394079  -4.31  -3.29
iter:   5 03:16:37  -109.393228c -4.89  -3.35
iter:   6 03:17:13  -109.392765c -5.07  -3.45
iter:   7 03:17:51  -109.392644c -5.18  -3.62
iter:   8 03:18:27  -109.392700c -5.54  -3.78
iter:   9 03:19:01  -109.392339c -5.75  -3.83
iter:  10 03:19:37  -109.392223c -5.97  -3.99
iter:  11 03:20:14  -109.392196c -6.10  -4.09c
iter:  12 03:20:48  -109.392079c -6.55  -4.17c
iter:  13 03:21:24  -109.392097c -6.72  -4.32c
iter:  14 03:22:00  -109.392091c -6.71  -4.40c
iter:  15 03:22:37  -109.392130c -7.03  -4.47c
iter:  16 03:23:14  -109.392115c -7.35  -4.51c
iter:  17 03:23:48  -109.392120c -7.55c -4.59c

Converged after 17 iterations.

Dipole moment: (0.066756, 0.458524, -0.031269) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.152865
Potential:      +28.936707
External:        +0.000000
XC:             +56.520331
Entropy (-ST):   -2.061605
Local:           -2.665491
--------------------------
Free energy:   -110.422922
Extrapolated:  -109.392120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57343    1.43240
  0   283     -0.54823    1.32469
  0   284     -0.52179    1.20185
  0   285     -0.49800    1.08552

  1   282     -0.55591    1.35858
  1   283     -0.51752    1.18129
  1   284     -0.48931    1.04223
  1   285     -0.46055    0.89881


Fermi level: -0.48086

No gap

Forces in eV/Ang:
  0 Au   -0.00278   -0.00449   -0.00944
  1 Pd   -0.00703    0.00495   -0.01860
  2 Au   -0.00124    0.00249    0.00201
  3 Pd   -0.00231   -0.01789    0.01415
  4 Au    0.01033    0.02073    0.00333
  5 Pd   -0.00005   -0.00449   -0.00495
  6 Au   -0.00475   -0.02062    0.00132
  7 Pd    0.02341    0.00535    0.00915
  8 Pd    0.00471   -0.00029    0.00655
  9 Pd    0.00974   -0.02210    0.02072
 10 Pd    0.01290    0.01293   -0.00401
 11 Pd    0.00125   -0.00599   -0.03162
 12 Au   -0.00015   -0.01619   -0.00120
 13 Pd    0.00343   -0.01931    0.00971
 14 Pd   -0.01686   -0.01169   -0.01264
 15 Pd    0.00128    0.02055   -0.02081
 16 Au    0.01699    0.00997    0.00552
 17 Pd   -0.00719    0.01613    0.02278
 18 Au   -0.02680   -0.02084    0.01019
 19 Pd    0.00222    0.01622    0.00645
 20 Pd   -0.00847    0.00147   -0.00812
 21 Pd   -0.01368    0.01746   -0.02767
 22 Pd    0.00261   -0.00145   -0.01887
 23 Au    0.00773    0.00582    0.01049
 24 Pd   -0.00164   -0.00313    0.01083
 25 Pd    0.00439   -0.00625    0.01593
 26 Pd    0.02180    0.01324    0.00590
 27 Pd   -0.00025   -0.00048    0.01398
 28 Pd    0.00038   -0.01108    0.02595
 29 Pd    0.00454    0.01950    0.00788
 30 Pd   -0.01041    0.00037   -0.00677
 31 Pd    0.00851   -0.00676   -0.00301
 32 Pd    0.00565   -0.00858   -0.00417
 33 Pd   -0.01634    0.01926   -0.00954
 34 Pd   -0.02488   -0.00831    0.00139
 35 Pd   -0.02169    0.00689   -0.00993
 36 Pd   -0.00499    0.00497   -0.03045
 37 Pd    0.02204   -0.00447    0.01164

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.971    17.971   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.533    80.533   1.5% ||
Hamiltonian:                                13.529     0.073   0.0% |
 Atomic:                                     2.582     1.673   0.0% |
  XC Correction:                             0.909     0.909   0.0% |
 Calculate atomic Hamiltonians:              6.308     6.308   0.1% |
 Communicate:                                0.029     0.029   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 4.494     4.494   0.1% |
LCAO initialization:                        51.771     0.314   0.0% |
 LCAO eigensolver:                           3.693     0.001   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.016     0.016   0.0% |
  Distribute overlap matrix:                 0.054     0.054   0.0% |
  Orbital Layouts:                           0.187     0.187   0.0% |
  Potential matrix:                          3.389     3.389   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              46.847    46.847   0.9% |
 Set positions (LCAO WFS):                   0.916     0.190   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.485     0.485   0.0% |
  ST tci:                                    0.186     0.186   0.0% |
  mktci:                                     0.055     0.055   0.0% |
PWDescriptor:                                0.326     0.326   0.0% |
Redistribute:                                0.516     0.516   0.0% |
SCF-cycle:                                5183.146   279.834   5.2% |-|
 Davidson:                                4202.721   799.955  14.9% |-----|
  Apply H:                                 434.470   424.323   7.9% |--|
   HMM T:                                   10.147    10.147   0.2% |
  Subspace diag:                           736.662     0.037   0.0% |
   calc_h_matrix:                          548.595   120.913   2.2% ||
    Apply H:                               427.682   417.080   7.8% |--|
     HMM T:                                 10.602    10.602   0.2% |
   diagonalize:                             15.886    15.886   0.3% |
   rotate_psi:                             172.144   172.144   3.2% ||
  calc. matrices:                         1583.257   727.377  13.5% |----|
   Apply H:                                855.880   835.369  15.5% |-----|
    HMM T:                                  20.510    20.510   0.4% |
  diagonalize:                             330.438   330.438   6.1% |-|
  rotate_psi:                              317.938   317.938   5.9% |-|
 Density:                                  416.999     0.007   0.0% |
  Atomic density matrices:                   2.033     2.033   0.0% |
  Mix:                                     176.952   176.952   3.3% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          237.915   237.908   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              266.868     1.439   0.0% |
  Atomic:                                   39.110    19.688   0.4% |
   XC Correction:                           19.423    19.423   0.4% |
  Calculate atomic Hamiltonians:           132.840   132.840   2.5% ||
  Communicate:                               0.827     0.827   0.0% |
  Poisson:                                   0.929     0.929   0.0% |
  XC 3D grid:                               91.722    91.722   1.7% ||
 Orthonormalize:                            16.725     0.003   0.0% |
  calc_s_matrix:                             2.572     2.572   0.0% |
  inverse-cholesky:                          0.643     0.643   0.0% |
  projections:                               9.631     9.631   0.2% |
  rotate_psi_s:                              3.876     3.876   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.656    30.656   0.6% |
-------------------------------------------------------------------
Total:                                              5378.451 100.0%

Memory usage: 931.18 MiB
Date: Mon Mar 27 03:24:01 2023
