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

User:   lacmarco@node247.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    63860
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: -8282309.293808

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): 35093, 35158
  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: 40*40*140 grid
  Fine grid: 80*80*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 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 185.37 MiB
  Calculator: 511.83 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:15  -153.476487
iter:   2 11:18:08  -145.289399  -1.27  -1.20
iter:   3 11:19:00  -150.817206  -1.51  -1.26
iter:   4 11:19:53  -148.536260  -1.26  -1.24
iter:   5 11:20:46  -137.321479  -0.56  -1.28
iter:   6 11:21:39  -127.311730  -1.48  -1.63
iter:   7 11:22:33  -120.405254  -1.69  -1.78
iter:   8 11:23:26  -119.503860  -2.43  -1.83
iter:   9 11:24:18  -120.553287  -2.10  -1.92
iter:  10 11:25:10  -118.530103  -2.58  -1.97
iter:  11 11:26:03  -118.358888  -2.75  -2.13
iter:  12 11:26:56  -118.376127c -2.95  -2.20
iter:  13 11:27:49  -118.164823c -3.23  -2.21
iter:  14 11:28:43  -118.083874c -3.07  -2.28
iter:  15 11:29:38  -118.052222c -3.40  -2.32
iter:  16 11:30:33  -118.255562c -3.49  -2.46
iter:  17 11:31:27  -118.023193c -3.52  -2.37
iter:  18 11:32:22  -118.002855c -3.98  -2.82
iter:  19 11:33:17  -118.001279c -4.53  -3.18
iter:  20 11:34:11  -117.999586c -4.87  -3.26
iter:  21 11:35:06  -117.999350c -5.08  -3.38
iter:  22 11:36:00  -117.999264c -5.51  -3.48
iter:  23 11:36:54  -117.999081c -5.36  -3.52
iter:  24 11:37:48  -117.999467c -6.12  -3.56
iter:  25 11:38:42  -117.998644c -5.91  -3.61
iter:  26 11:39:36  -117.998600c -5.74  -3.74
iter:  27 11:40:29  -117.998562c -6.10  -4.01c
iter:  28 11:41:25  -117.998640c -6.72  -4.18c
iter:  29 11:42:20  -117.998623c -6.83  -4.23c
iter:  30 11:43:13  -117.998520c -6.60  -4.29c
iter:  31 11:44:06  -117.998753c -7.07  -4.17c
iter:  32 11:44:59  -117.998689c -7.66c -4.43c

Converged after 32 iterations.

Dipole moment: (-4.574069, -0.056007, 0.242971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -192.545294
Potential:      +14.659089
External:        +0.000000
XC:             +64.355931
Entropy (-ST):   -2.391977
Local:           -3.272425
--------------------------
Free energy:   -119.194677
Extrapolated:  -117.998689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31618    1.46429
  0   309     -0.28323    1.32569
  0   310     -0.26018    1.21916
  0   311     -0.24271    1.13461

  1   308     -0.24282    1.13515
  1   309     -0.21593    1.00152
  1   310     -0.20190    0.93147
  1   311     -0.19453    0.89491


Fermi level: -0.21563

No gap

Forces in eV/Ang:
  0 Au   -0.17350    0.00284   -0.49151
  1 Pd   -0.00145    0.16962   -0.11273
  2 Pd   -0.13424    0.17163   -0.06476
  3 Au   -0.00085    0.00460    0.26772
  4 Pd    0.02511   -0.14123    0.14903
  5 Pd   -0.00480    0.02348    0.30287
  6 Pd    0.22232   -0.30506    0.05652
  7 Pd   -0.00297    0.00223    0.20148
  8 Pd    0.01403    0.00201   -0.23615
  9 Pd    0.12995   -0.08185    0.07676
 10 Pd   -0.11903    0.00128    0.11900
 11 Pd   -0.00243   -0.18098   -0.09570
 12 Pd   -0.25759   -0.17141    0.07369
 13 Au    0.00491   -0.00276   -0.14641
 14 Pd    0.15808    0.14135   -0.04151
 15 Pd   -0.00368   -0.02387    0.29356
 16 Pd    0.08920    0.29761   -0.07626
 17 Pd    0.15729   -0.00821   -0.09566
 18 Au    0.08857    0.00011    0.76131
 19 Pd    0.13259    0.09024    0.04563
 20 Pd    0.05171   -0.00462   -1.02987
 21 Au    0.17361    0.00340   -0.48716
 22 Pd    0.00454    0.18249    0.10820
 23 Pd    0.13750    0.16991   -0.06471
 24 Pd   -0.00486   -0.11067    0.05092
 25 Pd   -0.02093   -0.14260    0.19009
 26 Au    0.00120   -0.17950   -0.17572
 27 Pd   -0.22162   -0.15048    0.17931
 28 Pd    0.00007   -0.11467    0.17613
 29 Pd   -0.00957    0.00203   -0.23158
 30 Pd   -0.11905   -0.24688   -0.03491
 31 Pd    0.11552    0.00107    0.11220
 32 Pd    0.00449   -0.17273    0.13017
 33 Pd    0.26025   -0.16932    0.07445
 34 Pd   -0.00256    0.11587   -0.19518
 35 Pd   -0.12956    0.13816   -0.01884
 36 Pd    0.00138    0.14081   -0.13017
 37 Pd   -0.08932    0.14474    0.04671
 38 Au   -0.17118    0.16545    0.18478
 39 Pd   -0.17346    0.00382    0.21374
 40 Pd   -0.11521    0.23175   -0.06278

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    | Pd Au        Pd   |  
 |    |               Pd  |  
 |   Pd     Pd Pd         |  
 |    AuPd   Pd PdPd   Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    | Pd PdPd      Pd   |  
 |    |     Pd Pd     Pd  |  
 |   Au                   |  
 |    Pd        Au        |  
 |    |Pd Pd     Pd Pd    |  
 |    |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.970859    0.000284    9.950849    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993512    2.022410    9.988727    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974785    2.022611   11.998971    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993572    0.000460   12.032220    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990720   -0.014123   14.025797    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993177    2.007796   14.041182    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.010441    1.974941   16.021994    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993359    0.000223   16.036490    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989613    0.000201   17.998175    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006651    1.997263   18.029465    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.976306    4.011023   10.011900    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993414    5.998244    9.990430    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.962450    5.999201   12.012817    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994147    4.010619   11.990807    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004018    4.025030   14.006744    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993288    6.013955   14.040251    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997129    6.046103   16.008717    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009385    4.010074   16.006776    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.997066    4.010906   18.097921    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006916    6.025366   18.026353    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998828    4.010432   19.924250    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.016465    0.000340    9.951284    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983216    2.023697   10.010820    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012854    2.022439   11.998977    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982276   -0.011067   12.010539    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997011   -0.014260   14.029904    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982882    1.987497   13.993323    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.976942    1.990399   16.034274    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982769   -0.011467   16.033955    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998147    0.000203   17.998632    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.970857    1.980760   18.018298    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.010656    4.011002   10.011220    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983211    5.999069   10.013017    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.025129    5.999410   12.012893    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982506    4.022482   11.985929    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986148    4.024711   14.009011    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982900    6.030423   13.997877    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990172    6.030816   16.021013    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.965643    4.027440   16.034820    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.981758    4.011277   18.043163    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971241    6.039517   18.015512    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:46:19  -128.650537  -1.52
iter:   2 11:47:12  -195.915053  -0.91  -1.72
iter:   3 11:48:05  -126.398958  -1.56  -1.28
iter:   4 11:48:59  -119.114211  -2.00  -1.86
iter:   5 11:49:52  -118.491424  -2.68  -2.32
iter:   6 11:50:42  -118.558414  -3.14  -2.47
iter:   7 11:51:31  -118.367370c -3.33  -2.41
iter:   8 11:52:16  -118.274176c -4.05  -2.56
iter:   9 11:53:13  -118.255897c -3.66  -2.79
iter:  10 11:54:07  -118.248988c -4.07  -2.92
iter:  11 11:55:02  -118.247154c -4.61  -3.07
iter:  12 11:55:56  -118.245051c -4.86  -3.13
iter:  13 11:56:44  -118.251633c -4.92  -3.17
iter:  14 11:57:28  -118.242752c -4.72  -3.14
iter:  15 11:58:13  -118.242619c -5.28  -3.42
iter:  16 11:58:57  -118.242264c -5.43  -3.56
iter:  17 11:59:42  -118.241720c -5.38  -3.73
iter:  18 12:00:28  -118.242061c -5.84  -3.82
iter:  19 12:01:13  -118.241763c -6.04  -3.91
iter:  20 12:01:59  -118.241671c -6.36  -4.00
iter:  21 12:02:45  -118.242196c -6.55  -4.10c
iter:  22 12:03:30  -118.241578c -6.60  -3.92
iter:  23 12:04:16  -118.241581c -6.83  -4.18c
iter:  24 12:05:00  -118.241617c -6.82  -4.30c
iter:  25 12:05:45  -118.241591c -6.96  -4.45c
iter:  26 12:06:30  -118.241654c -7.44c -4.68c

Converged after 26 iterations.

Dipole moment: (-4.896984, 2.219933, 0.240808) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -196.675910
Potential:      +18.060641
External:        +0.000000
XC:             +64.863595
Entropy (-ST):   -2.393200
Local:           -3.293379
--------------------------
Free energy:   -119.438254
Extrapolated:  -118.241654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31375    1.42347
  0   309     -0.28904    1.31706
  0   310     -0.27185    1.23779
  0   311     -0.24847    1.12487

  1   308     -0.24906    1.12780
  1   309     -0.22355    1.00094
  1   310     -0.20934    0.93000
  1   311     -0.19203    0.84458


Fermi level: -0.22336

No gap

Forces in eV/Ang:
  0 Au   -0.01062   -0.01165   -0.17240
  1 Pd   -0.00066   -0.01234   -0.02082
  2 Pd    0.02258   -0.04773   -0.03184
  3 Au    0.00634   -0.01654   -0.10661
  4 Pd    0.00955   -0.01425    0.00129
  5 Pd    0.01356    0.01356    0.03278
  6 Pd   -0.04319    0.10722    0.07694
  7 Pd    0.02705   -0.02413    0.10443
  8 Pd    0.02036   -0.01293   -0.03939
  9 Pd    0.04136   -0.13480    0.00735
 10 Pd   -0.04961    0.01363   -0.00557
 11 Pd   -0.00116    0.00946    0.03200
 12 Pd    0.02456    0.06073   -0.02669
 13 Au    0.01016    0.01817    0.01141
 14 Pd   -0.04185   -0.00657    0.12356
 15 Pd    0.01508   -0.01175    0.03752
 16 Pd    0.00272   -0.09955    0.10321
 17 Pd   -0.06599    0.01483    0.12728
 18 Au   -0.27420    0.00761    0.07298
 19 Pd    0.04417    0.13381   -0.05416
 20 Pd    0.15882   -0.00049   -0.39069
 21 Au    0.01040   -0.01158   -0.16925
 22 Pd    0.00187    0.06372    0.03381
 23 Pd   -0.02293   -0.04820   -0.02908
 24 Pd   -0.00425   -0.01555   -0.10564
 25 Pd   -0.01551   -0.01814    0.07259
 26 Au   -0.00431    0.06629    0.12982
 27 Pd    0.04117    0.00509    0.00099
 28 Pd   -0.02259    0.01564   -0.02609
 29 Pd   -0.01513   -0.01335   -0.03345
 30 Pd   -0.03470   -0.07954   -0.06830
 31 Pd    0.04802    0.01387   -0.01143
 32 Pd    0.00151   -0.05228   -0.00797
 33 Pd   -0.02595    0.06056   -0.02266
 34 Pd   -0.00336   -0.01579    0.08589
 35 Pd    0.04320   -0.00631    0.02835
 36 Pd   -0.00409   -0.01281    0.06627
 37 Pd   -0.01888    0.01458    0.02933
 38 Au    0.09903   -0.05299    0.10864
 39 Pd    0.05801    0.01091    0.02006
 40 Pd   -0.03255    0.08987    0.00068

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Au     Pd Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    Au     Pd Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    | Pd Pd     Au Pd   |  
 |    |     Pd Pd     Pd  |  
 |   Au                   |  
 |    Pd     Au Au      Au|  
 |    |Pd Pd     Pd Pd    |  
 |    |    Pd        Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.966828   -0.000990    9.923300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993413    2.023776    9.984530    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975156    2.019998   11.994307    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994277   -0.001340   12.024501    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.992212   -0.018041   14.028373    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994636    2.009716   14.049834    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.009169    1.982121   16.031635    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996376   -0.002475   16.051610    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992149   -0.001232   17.989862    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013456    1.980651   18.031550    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.968743    4.012589   10.013208    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993242    5.996367    9.992498    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.961034    6.003290   12.010993    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.995378    4.012634   11.989713    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001851    4.026589   14.020070    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994937    6.012235   14.049288    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998892    6.039671   16.019170    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004470    4.011620   16.019642    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.967433    4.011771   18.118601    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014083    6.042003   18.020959    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.017671    4.010302   19.863186    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.020474   -0.000917    9.924162    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983502    2.033893   10.016416    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012497    2.019745   11.994627    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981715   -0.014632   11.999396    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994911   -0.018641   14.041229    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982413    1.992084   14.005172    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.977995    1.988523   16.037308    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980210   -0.011563   16.033869    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996276   -0.001277   17.991067    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964983    1.967721   18.009989    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.017982    4.012591   10.011754    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983456    5.990328   10.014235    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.026430    6.003514   12.011538    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982084    4.022581   11.992482    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.988932    4.026248   14.011917    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982459    6.031266   14.003266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986577    6.034828   16.025098    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.974077    4.024132   16.050145    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.985504    4.012576   18.048920    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.965674    6.053480   18.014565    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:07:36  -123.376210  -2.14
iter:   2 12:08:21  -169.582710  -1.20  -1.87
iter:   3 12:09:07  -123.744184  -1.84  -1.39
iter:   4 12:09:52  -118.759743  -2.29  -1.98
iter:   5 12:10:37  -118.350872  -3.00  -2.47
iter:   6 12:11:23  -118.347962  -3.74  -2.83
iter:   7 12:12:09  -118.314070c -4.08  -2.86
iter:   8 12:12:54  -118.310000c -4.52  -3.03
iter:   9 12:13:39  -118.304645c -4.55  -3.06
iter:  10 12:14:25  -118.299907c -4.72  -3.25
iter:  11 12:15:11  -118.299008c -5.17  -3.46
iter:  12 12:15:56  -118.298621c -5.32  -3.57
iter:  13 12:16:41  -118.299302c -5.62  -3.47
iter:  14 12:17:27  -118.297769c -5.67  -3.65
iter:  15 12:18:13  -118.298009c -5.94  -3.71
iter:  16 12:18:59  -118.297791c -6.16  -3.72
iter:  17 12:19:45  -118.297867c -6.29  -3.90
iter:  18 12:20:30  -118.297812c -6.45  -4.10c
iter:  19 12:21:14  -118.297699c -6.58  -4.21c
iter:  20 12:22:38  -118.297801c -6.76  -4.36c
iter:  21 12:23:49  -118.297626c -7.15  -4.36c
iter:  22 12:24:33  -118.297735c -7.61c -4.50c

Converged after 22 iterations.

Dipole moment: (-4.828086, 3.225442, 0.233359) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -197.343761
Potential:      +18.499136
External:        +0.000000
XC:             +65.024861
Entropy (-ST):   -2.389038
Local:           -3.283452
--------------------------
Free energy:   -119.492254
Extrapolated:  -118.297735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31956    1.41748
  0   309     -0.29699    1.32015
  0   310     -0.27858    1.23525
  0   311     -0.25386    1.11564

  1   308     -0.25269    1.10986
  1   309     -0.23052    0.99945
  1   310     -0.21636    0.92875
  1   311     -0.19676    0.83226


Fermi level: -0.23063

No gap

Forces in eV/Ang:
  0 Au    0.00280   -0.00375   -0.08520
  1 Pd   -0.00076   -0.01531    0.00250
  2 Pd    0.02618   -0.05596    0.02101
  3 Au    0.00968    0.00496   -0.07433
  4 Pd    0.01548    0.02300    0.00731
  5 Pd   -0.00283   -0.01557   -0.01261
  6 Pd    0.00082    0.04394    0.04754
  7 Pd   -0.03306    0.01897   -0.03902
  8 Pd   -0.01118   -0.00511    0.01322
  9 Pd   -0.01027   -0.07738   -0.02932
 10 Pd   -0.00897    0.01094    0.00185
 11 Pd   -0.00102    0.01777    0.02294
 12 Pd    0.04344    0.04476   -0.00399
 13 Au   -0.01436   -0.00185    0.04619
 14 Pd   -0.00759   -0.00912    0.02399
 15 Pd   -0.00591    0.00435   -0.01630
 16 Pd   -0.01103   -0.05244    0.06973
 17 Pd   -0.03494   -0.00882    0.14047
 18 Au   -0.17175    0.00442    0.02271
 19 Pd   -0.01237    0.05930   -0.03147
 20 Pd    0.09649    0.00945   -0.10621
 21 Au   -0.00202   -0.00400   -0.08356
 22 Pd    0.00036    0.02034    0.00937
 23 Pd   -0.02212   -0.07423    0.01345
 24 Pd   -0.00843    0.03829   -0.03646
 25 Pd   -0.01360    0.02534   -0.02598
 26 Au    0.00456   -0.00462    0.01794
 27 Pd    0.01869    0.05625   -0.01778
 28 Pd    0.02618    0.00094   -0.05660
 29 Pd    0.01815   -0.00267    0.04895
 30 Pd   -0.03490   -0.07106    0.00185
 31 Pd    0.01053    0.01107   -0.00733
 32 Pd   -0.00008   -0.02291   -0.02154
 33 Pd   -0.03895    0.06437   -0.01173
 34 Pd    0.00967   -0.01537    0.11007
 35 Pd    0.02634   -0.00832    0.05135
 36 Pd    0.00244   -0.01763    0.05718
 37 Pd    0.03858   -0.07464    0.00599
 38 Au   -0.01450    0.00980    0.04156
 39 Pd    0.15503    0.00846   -0.10231
 40 Pd   -0.03642    0.06538    0.02565

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Au     Pd Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    Au     Pd Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    | Pd Pd     Au Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    Pd     Au Au      Au|  
 |    |Pd Pd     Pd Pd    |  
 |    |    Pd        Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.963860   -0.002019    9.894291    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993241    2.023751    9.982128    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977925    2.012131   11.995178    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.996050   -0.001171   12.012927    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995477   -0.017429   14.032124    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994675    2.008232   14.054394    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.011295    1.988300   16.043297    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992251   -0.000459   16.053272    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991479   -0.002543   17.986262    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015788    1.961444   18.028554    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.963225    4.014901   10.015301    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992991    5.996465    9.995809    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.964494    6.009940   12.010510    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993626    4.013055   11.994956    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001610    4.027294   14.028296    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994574    6.012022   14.053307    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998794    6.032348   16.033151    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998904    4.010711   16.045432    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.930466    4.012786   18.138236    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.016246    6.058465   18.014524    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.040373    4.011689   19.812553    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.023558   -0.001972    9.895617    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983715    2.042874   10.021151    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010408    2.008953   11.994423    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980128   -0.011147   11.990117    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.991765   -0.017847   14.043420    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982972    1.991056   14.010413    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.978868    1.995016   16.037616    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983390   -0.012722   16.026882    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998338   -0.002221   17.993417    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.956007    1.948996   18.006832    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.023618    4.014931   10.012041    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983583    5.981586   10.012736    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.023665    6.013280   12.010019    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983422    4.021483   12.010057    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992666    4.027036   14.020862    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982695    6.030362   14.012809    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990333    6.026163   16.028063    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.973005    4.026290   16.064381    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.009363    4.014428   18.037307    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.956613    6.071485   18.017557    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:25:38  -121.347117  -2.19
iter:   2 12:26:23  -155.319675  -1.40  -1.97
iter:   3 12:27:06  -121.844691  -2.02  -1.46
iter:   4 12:27:50  -118.491928  -2.46  -2.05
iter:   5 12:28:34  -118.354258  -3.23  -2.68
iter:   6 12:29:18  -118.348581c -4.11  -2.97
iter:   7 12:30:03  -118.341272c -4.42  -3.04
iter:   8 12:30:46  -118.340754c -4.46  -3.14
iter:   9 12:31:30  -118.332697c -4.52  -3.16
iter:  10 12:32:15  -118.334705c -5.26  -3.48
iter:  11 12:32:58  -118.332128c -5.52  -3.45
iter:  12 12:33:43  -118.331758c -5.43  -3.62
iter:  13 12:34:27  -118.331665c -5.49  -3.73
iter:  14 12:35:12  -118.331706c -6.03  -3.82
iter:  15 12:35:56  -118.331825c -6.00  -3.74
iter:  16 12:36:40  -118.331506c -6.45  -4.07c
iter:  17 12:37:25  -118.332060c -6.33  -4.09c
iter:  18 12:38:09  -118.331624c -6.53  -3.99
iter:  19 12:38:53  -118.331471c -6.68  -4.20c
iter:  20 12:39:36  -118.331445c -7.32  -4.46c
iter:  21 12:40:20  -118.331343c -7.08  -4.55c
iter:  22 12:41:04  -118.331427c -7.60c -4.57c

Converged after 22 iterations.

Dipole moment: (-4.677865, 3.142741, 0.225605) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -198.553565
Potential:      +19.453393
External:        +0.000000
XC:             +65.230688
Entropy (-ST):   -2.381601
Local:           -3.271141
--------------------------
Free energy:   -119.522227
Extrapolated:  -118.331427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32983    1.42409
  0   309     -0.30568    1.32024
  0   310     -0.28714    1.23475
  0   311     -0.25967    1.10151

  1   308     -0.25805    1.09347
  1   309     -0.24123    1.00964
  1   310     -0.22435    0.92538
  1   311     -0.20352    0.82297


Fermi level: -0.23930

No gap

Forces in eV/Ang:
  0 Au   -0.00457    0.00189   -0.01002
  1 Pd   -0.00067    0.00326    0.00264
  2 Pd    0.01439   -0.03546    0.00776
  3 Au   -0.01375    0.00881   -0.04106
  4 Pd    0.00724    0.00517   -0.01198
  5 Pd   -0.00580    0.01377   -0.01325
  6 Pd   -0.02620    0.03949    0.00922
  7 Pd    0.01664   -0.00522   -0.08210
  8 Pd   -0.02927   -0.00050    0.05210
  9 Pd   -0.02460    0.00110   -0.01304
 10 Pd    0.01160   -0.00098    0.02091
 11 Pd   -0.00056    0.00398   -0.00743
 12 Pd   -0.00267    0.04009    0.00252
 13 Au    0.01938   -0.02230    0.02857
 14 Pd    0.00608   -0.01249    0.02482
 15 Pd   -0.00460   -0.00399    0.00343
 16 Pd   -0.00910   -0.02918    0.01516
 17 Pd   -0.03760   -0.00533    0.06791
 18 Au   -0.03140   -0.00660    0.03676
 19 Pd   -0.02645   -0.00348   -0.01262
 20 Pd    0.02218    0.00501    0.00856
 21 Au    0.00487    0.00180   -0.02450
 22 Pd    0.00156    0.00169   -0.00049
 23 Pd   -0.01416   -0.01123    0.00501
 24 Pd    0.01218   -0.00152   -0.02237
 25 Pd   -0.00571    0.00645   -0.02023
 26 Au    0.01929   -0.00673    0.00044
 27 Pd    0.00363   -0.00497   -0.03552
 28 Pd    0.00309    0.00264   -0.05302
 29 Pd    0.00214    0.00053    0.02589
 30 Pd   -0.00824   -0.04653    0.03152
 31 Pd   -0.01321   -0.00085    0.03113
 32 Pd    0.00163    0.00127    0.00257
 33 Pd    0.00113    0.01456    0.00002
 34 Pd   -0.00505    0.00928    0.05331
 35 Pd   -0.02587   -0.01320    0.00800
 36 Pd    0.01604    0.01041   -0.00630
 37 Pd   -0.00888    0.01746   -0.03147
 38 Au    0.04365   -0.02098   -0.06833
 39 Pd    0.10180   -0.00387   -0.05431
 40 Pd   -0.00952    0.04779    0.05245

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Au     Pd Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    Au     Pd Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    | Pd Pd     Au Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    Pd     Au Au      Au|  
 |    |Pd Pd     Pd Pd    |  
 |    |    Pd        Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.961680   -0.002154    9.881594    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993095    2.024712    9.981176    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.980276    2.005529   11.995805    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994741   -0.000129   12.004333    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997485   -0.017313   14.032095    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994051    2.009939   14.055379    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.008730    1.995167   16.048619    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993718   -0.000911   16.044778    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987701   -0.003087   17.990884    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.014106    1.954798   18.026445    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.962312    4.015525   10.019029    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992830    5.996409    9.995655    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.964280    6.017000   12.010705    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.995897    4.010393   11.999649    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002501    4.026298   14.034971    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994029    6.011205   14.056394    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997943    6.026621   16.039632    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992336    4.009909   16.062154    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.914018    4.012255   18.152022    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014317    6.064117   18.010754    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.051172    4.012686   19.792132    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.025806   -0.002122    9.881163    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984017    2.046859   10.023117    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008270    2.004820   11.994443    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981276   -0.011082   11.983744    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.989938   -0.017564   14.042885    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.985639    1.989953   14.012618    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.979171    1.995470   16.033688    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984349   -0.012941   16.018436    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998935   -0.002538   17.996153    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.951742    1.936114   18.009292    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.024315    4.015580   10.016575    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983869    5.978229   10.013122    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.023845    6.017740   12.009667    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983041    4.022717   12.021862    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.990159    4.025956   14.024464    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984850    6.031931   14.014656    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989533    6.027024   16.025155    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.979014    4.024089   16.060911    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.028991    4.014527   18.028195    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952196    6.084412   18.025064    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:42:10  -118.602827  -2.77
iter:   2 12:42:53  -124.198785  -2.45  -2.51
iter:   3 12:43:38  -118.436433  -2.87  -1.86
iter:   4 12:44:22  -118.347930  -3.67  -2.75
iter:   5 12:45:06  -118.345707c -4.58  -3.28
iter:   6 12:45:50  -118.344385c -4.90  -3.35
iter:   7 12:46:34  -118.342759c -5.07  -3.43
iter:   8 12:47:18  -118.341586c -5.29  -3.63
iter:   9 12:47:58  -118.343445c -5.76  -3.71
iter:  10 12:48:42  -118.341670c -5.84  -3.65
iter:  11 12:49:22  -118.341643c -6.00  -3.92
iter:  12 12:50:04  -118.341662c -6.21  -4.04c
iter:  13 12:50:44  -118.341662c -6.47  -4.06c
iter:  14 12:51:24  -118.341809c -6.67  -4.21c
iter:  15 12:52:04  -118.341511c -7.08  -4.38c
iter:  16 12:52:45  -118.341770c -6.76  -4.18c
iter:  17 12:53:26  -118.341722c -7.19  -4.42c
iter:  18 12:54:07  -118.341694c -7.54c -4.50c

Converged after 18 iterations.

Dipole moment: (-4.463458, 3.157769, 0.220658) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -199.451860
Potential:      +20.188079
External:        +0.000000
XC:             +65.378157
Entropy (-ST):   -2.376268
Local:           -3.267936
--------------------------
Free energy:   -119.529828
Extrapolated:  -118.341694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33530    1.42785
  0   309     -0.31035    1.32076
  0   310     -0.29196    1.23600
  0   311     -0.26329    1.09688

  1   308     -0.26134    1.08725
  1   309     -0.24756    1.01856
  1   310     -0.22876    0.92467
  1   311     -0.20792    0.82226


Fermi level: -0.24385

No gap

Forces in eV/Ang:
  0 Au   -0.00172    0.00425    0.00629
  1 Pd   -0.00005    0.00722   -0.00383
  2 Pd   -0.00183    0.00921    0.00158
  3 Au    0.00462   -0.00431   -0.00627
  4 Pd    0.00920    0.00347    0.00022
  5 Pd   -0.01551    0.00695   -0.00246
  6 Pd   -0.00367   -0.03090    0.01055
  7 Pd   -0.01818    0.00862   -0.00935
  8 Pd   -0.00955    0.00430    0.01482
  9 Pd   -0.00860    0.01059   -0.01688
 10 Pd    0.01714   -0.00234    0.03807
 11 Pd   -0.00028   -0.00836   -0.00511
 12 Pd    0.01174   -0.01472    0.00352
 13 Au   -0.01321    0.01002    0.00867
 14 Pd    0.02920    0.00195   -0.02993
 15 Pd   -0.01381   -0.01246   -0.01516
 16 Pd   -0.01355    0.02462    0.00776
 17 Pd    0.00538   -0.00325    0.01479
 18 Au   -0.01068   -0.00463    0.02937
 19 Pd   -0.00931   -0.01162   -0.00423
 20 Pd    0.01816    0.00368    0.05154
 21 Au    0.00211    0.00424    0.00742
 22 Pd    0.00021    0.00148    0.00204
 23 Pd    0.01036   -0.00268    0.00617
 24 Pd   -0.00369    0.00592    0.00398
 25 Pd    0.00338    0.00732   -0.04475
 26 Au    0.00412   -0.01939   -0.03690
 27 Pd   -0.00102   -0.01413   -0.00099
 28 Pd    0.00635   -0.00685    0.00811
 29 Pd   -0.02246    0.00382   -0.00219
 30 Pd    0.00267   -0.01069    0.01831
 31 Pd   -0.01175   -0.00239    0.03044
 32 Pd    0.00003    0.00094    0.00383
 33 Pd   -0.00519   -0.00199    0.00649
 34 Pd    0.00544    0.00222   -0.00134
 35 Pd   -0.02311   -0.00150    0.00923
 36 Pd    0.00537    0.01030   -0.01751
 37 Pd    0.01353    0.00578   -0.00264
 38 Au    0.01025    0.01399   -0.02757
 39 Pd    0.03402   -0.00317   -0.01709
 40 Pd    0.00266    0.00194    0.00807

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Pd Au     Pd Pd   |  
 |    |     Pd        Pd  |  
 |   Pd        Pd         |  
 |    Au     Pd Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    | Pd Pd     Au Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    Pd     Au Au      Au|  
 |    |Pd Pd     Pd Pd    |  
 |    |    Pd        Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.961343   -0.001741    9.881011    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993073    2.025465    9.980688    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.980484    2.005559   11.995911    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.995009   -0.000525   12.002261    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998647   -0.016948   14.031902    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992390    2.011019   14.055084    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.007585    1.993295   16.050374    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992287   -0.000255   16.042923    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986276   -0.002722   17.993170    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013000    1.955116   18.024473    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.964030    4.015341   10.023408    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992783    5.995652    9.995169    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.965609    6.016559   12.010960    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994932    4.011149   12.001156    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005441    4.026234   14.033039    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992580    6.009739   14.055099    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996362    6.028072   16.041360    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991801    4.009560   16.065741    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.910638    4.011689   18.156270    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013120    6.063645   18.009742    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.054471    4.013162   19.795312    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.026188   -0.001712    9.880448    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984080    2.047442   10.023534    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008964    2.004049   11.995002    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981090   -0.010594   11.983097    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.990095   -0.016793   14.038244    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.986407    1.988193   14.009532    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.979381    1.993899   16.032933    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984929   -0.013520   16.018157    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996502   -0.002207   17.996180    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.951662    1.933635   18.011387    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.023125    4.015395   10.020304    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983912    5.978030   10.013532    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.023169    6.018160   12.010216    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983498    4.023032   12.023220    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.987495    4.025515   14.025751    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985691    6.033140   14.013085    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990667    6.028076   16.024470    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.981534    4.024843   16.057391    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034804    4.014186   18.025533    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952104    6.086056   18.026893    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:55:09  -118.628077  -3.55
iter:   2 12:55:50  -125.544323  -2.34  -2.45
iter:   3 12:56:42  -118.605224  -2.82  -1.83
iter:   4 12:57:38  -118.362879  -3.59  -2.55
iter:   5 12:58:33  -118.344292c -4.28  -3.15
iter:   6 12:59:28  -118.344220c -5.21  -3.75
iter:   7 13:00:14  -118.344138c -5.67  -3.86
iter:   8 13:01:00  -118.343760c -5.83  -4.00
iter:   9 13:01:46  -118.343878c -6.28  -4.15c
iter:  10 13:02:31  -118.343864c -6.59  -4.25c
iter:  11 13:03:17  -118.343634c -6.76  -4.30c
iter:  12 13:04:01  -118.343864c -6.77  -4.44c
iter:  13 13:04:47  -118.343754c -7.21  -4.35c
iter:  14 13:05:32  -118.343717c -7.40c -4.52c

Converged after 14 iterations.

Dipole moment: (-4.392265, 3.027775, 0.220003) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -199.562418
Potential:      +20.277839
External:        +0.000000
XC:             +65.403798
Entropy (-ST):   -2.375923
Local:           -3.274974
--------------------------
Free energy:   -119.531679
Extrapolated:  -118.343717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33515    1.42529
  0   309     -0.31102    1.32165
  0   310     -0.29240    1.23586
  0   311     -0.26409    1.09851

  1   308     -0.26167    1.08652
  1   309     -0.24802    1.01846
  1   310     -0.22897    0.92335
  1   311     -0.20903    0.82533


Fermi level: -0.24433

No gap

Forces in eV/Ang:
  0 Au   -0.00228    0.00174    0.00606
  1 Pd    0.00157    0.00480   -0.00288
  2 Pd    0.00283   -0.00522   -0.00554
  3 Au   -0.00143    0.00106   -0.00429
  4 Pd    0.00743   -0.00142   -0.00775
  5 Pd   -0.00431   -0.00479    0.00050
  6 Pd   -0.00825   -0.00544    0.00031
  7 Pd   -0.00399   -0.00440   -0.00983
  8 Pd    0.00068    0.00045    0.01950
  9 Pd   -0.00510    0.02349    0.00046
 10 Pd    0.00471   -0.00082    0.01614
 11 Pd    0.00117   -0.00327   -0.00786
 12 Pd   -0.00079    0.00700   -0.00429
 13 Au    0.00783   -0.00187   -0.00309
 14 Pd    0.00015   -0.00190    0.00180
 15 Pd   -0.00100    0.00708    0.00716
 16 Pd    0.00011    0.00575    0.00145
 17 Pd   -0.00242    0.00242    0.01625
 18 Au    0.01572   -0.00333    0.02803
 19 Pd   -0.00552   -0.01991    0.00038
 20 Pd    0.01546    0.00117   -0.00594
 21 Au    0.00238    0.00196    0.00599
 22 Pd    0.00078    0.00293   -0.00043
 23 Pd   -0.00340    0.00488   -0.00141
 24 Pd    0.00570   -0.00409   -0.01172
 25 Pd   -0.00647   -0.00056   -0.01296
 26 Au    0.00118   -0.00088   -0.00795
 27 Pd    0.00919   -0.00456   -0.01093
 28 Pd   -0.00640    0.00029   -0.00653
 29 Pd   -0.01796   -0.00026    0.00035
 30 Pd   -0.00531   -0.00211    0.00959
 31 Pd   -0.00399   -0.00108    0.01949
 32 Pd    0.00075    0.00011    0.00354
 33 Pd    0.00004   -0.00396    0.00012
 34 Pd   -0.00379    0.00418    0.00357
 35 Pd    0.00058   -0.00287    0.00952
 36 Pd    0.00146    0.00258   -0.01133
 37 Pd    0.00288    0.00455   -0.01072
 38 Au    0.00364    0.00007   -0.01996
 39 Pd    0.00648   -0.00251   -0.00536
 40 Pd   -0.00437   -0.00130    0.00560

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.589    15.589   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.768    83.768   1.3% ||
Hamiltonian:                                12.165     0.066   0.0% |
 Atomic:                                     2.319     1.033   0.0% |
  XC Correction:                             1.285     1.285   0.0% |
 Calculate atomic Hamiltonians:              6.229     6.229   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 3.505     3.505   0.1% |
LCAO initialization:                        83.003     0.500   0.0% |
 LCAO eigensolver:                           7.318     0.002   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.565     0.565   0.0% |
  Potential matrix:                          6.584     6.584   0.1% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                              73.498    73.498   1.1% |
 Set positions (LCAO WFS):                   1.687     0.389   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.913     0.913   0.0% |
  ST tci:                                    0.300     0.300   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                0.621     0.621   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                6427.367   112.863   1.7% ||
 Davidson:                                5570.870  1188.183  17.8% |------|
  Apply H:                                 501.408   490.198   7.4% |--|
   HMM T:                                   11.210    11.210   0.2% |
  Subspace diag:                           932.907     0.037   0.0% |
   calc_h_matrix:                          657.443   159.669   2.4% ||
    Apply H:                               497.774   485.997   7.3% |--|
     HMM T:                                 11.776    11.776   0.2% |
   diagonalize:                             19.948    19.948   0.3% |
   rotate_psi:                             255.478   255.478   3.8% |-|
  calc. matrices:                         1990.615   995.030  14.9% |-----|
   Apply H:                                995.586   973.241  14.6% |-----|
    HMM T:                                  22.345    22.345   0.3% |
  diagonalize:                             476.245   476.245   7.2% |--|
  rotate_psi:                              481.512   481.512   7.2% |--|
 Density:                                  453.221     0.007   0.0% |
  Atomic density matrices:                   1.890     1.890   0.0% |
  Mix:                                     192.156   192.156   2.9% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          259.039   259.032   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              268.546     1.542   0.0% |
  Atomic:                                   56.111    28.864   0.4% |
   XC Correction:                           27.247    27.247   0.4% |
  Calculate atomic Hamiltonians:           133.158   133.158   2.0% ||
  Communicate:                               0.431     0.431   0.0% |
  Poisson:                                   0.951     0.951   0.0% |
  XC 3D grid:                               76.353    76.353   1.1% |
 Orthonormalize:                            21.867     0.003   0.0% |
  calc_s_matrix:                             3.540     3.540   0.1% |
  inverse-cholesky:                          0.320     0.320   0.0% |
  projections:                              12.033    12.033   0.2% |
  rotate_psi_s:                              5.971     5.971   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.283    36.283   0.5% |
-------------------------------------------------------------------
Total:                                              6658.835 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 13:05:46 2023
