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

User:   lacmarco@node059.cluster
Date:   Mon Mar 27 09:56:38 2023
Arch:   x86_64
Pid:    75098
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

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: 182.02 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993658    4.010896   20.027239    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999106    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999106    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999106    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 09:58:49  -152.456169
iter:   2 09:59:33  -143.370222  -1.28  -1.20
iter:   3 10:00:17  -159.783621  -1.38  -1.27
iter:   4 10:01:01  -135.621777  -1.48  -1.21
iter:   5 10:01:46  -126.103221  -0.71  -1.33
iter:   6 10:02:31  -121.750917  -1.70  -1.67
iter:   7 10:03:16  -120.141880  -2.19  -1.78
iter:   8 10:04:00  -120.918842  -1.86  -1.84
iter:   9 10:04:43  -118.210412  -2.56  -1.90
iter:  10 10:05:27  -117.995325  -2.84  -2.04
iter:  11 10:06:11  -117.856652  -2.78  -2.08
iter:  12 10:06:55  -117.583616  -2.93  -2.18
iter:  13 10:07:38  -117.541442  -2.98  -2.33
iter:  14 10:08:22  -117.679865c -3.28  -2.50
iter:  15 10:09:05  -117.463887c -3.87  -2.41
iter:  16 10:09:50  -117.439454c -3.88  -2.68
iter:  17 10:10:34  -117.430516c -4.04  -2.85
iter:  18 10:11:19  -117.427440c -4.09  -2.93
iter:  19 10:12:03  -117.425950c -4.80  -3.06
iter:  20 10:12:48  -117.429336c -4.84  -3.10
iter:  21 10:13:31  -117.428796c -5.02  -3.11
iter:  22 10:14:16  -117.425331c -4.76  -3.11
iter:  23 10:15:06  -117.426826c -5.20  -3.28
iter:  24 10:15:58  -117.425753c -5.41  -3.30
iter:  25 10:16:48  -117.425497c -5.47  -3.43
iter:  26 10:17:38  -117.424351c -5.35  -3.55
iter:  27 10:18:29  -117.425042c -6.19  -3.76
iter:  28 10:19:20  -117.424209c -5.61  -3.69
iter:  29 10:20:11  -117.424149c -6.02  -3.96
iter:  30 10:21:02  -117.424206c -6.62  -3.87
iter:  31 10:21:53  -117.424273c -6.92  -4.20c
iter:  32 10:22:44  -117.424387c -6.76  -4.35c
iter:  33 10:23:35  -117.424323c -7.17  -4.53c
iter:  34 10:24:27  -117.424362c -7.94c -4.64c

Converged after 34 iterations.

Dipole moment: (-5.996234, -0.008675, 0.080972) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -188.111307
Potential:      +17.552015
External:        +0.000000
XC:             +57.078626
Entropy (-ST):   -2.201864
Local:           -2.842764
--------------------------
Free energy:   -118.525294
Extrapolated:  -117.424362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37057    1.44864
  0   304     -0.33436    1.29310
  0   305     -0.30288    1.14355
  0   306     -0.29136    1.08676

  1   303     -0.32534    1.25136
  1   304     -0.30944    1.17552
  1   305     -0.30076    1.13318
  1   306     -0.21887    0.73128


Fermi level: -0.27397

No gap

Forces in eV/Ang:
  0 Pd    0.29056   -0.00155    0.00216
  1 Pd    0.09465   -0.09621    0.22938
  2 Pd    0.28862   -0.16050    0.04057
  3 Pd   -0.12854   -0.00386   -0.16894
  4 Pd    0.26397    0.00266    0.03921
  5 Pd    0.13731    0.02554   -0.13493
  6 Au   -0.03270   -0.20776    0.26943
  7 Pd    0.00967   -0.12766    0.31956
  8 Pd   -0.02454   -0.12021   -0.10382
  9 Pd    0.11263   -0.11338    0.07592
 10 Au    0.24032    0.00334   -0.36155
 11 Pd    0.08249    0.09056    0.20086
 12 Pd    0.41236    0.14418   -0.07276
 13 Pd    0.27350    0.00558   -0.09029
 14 Au    0.17886    0.00121   -0.13777
 15 Pd   -0.00020   -0.02423    0.00056
 16 Pd    0.08539    0.17361    0.31924
 17 Pd    0.26664    0.13264    0.10558
 18 Pd   -0.13356    0.11739    0.10666
 19 Pd   -0.01280    0.11266   -0.03777
 20 Au    0.01539    0.00596   -0.57602
 21 Pd   -0.29580    0.00503   -0.01720
 22 Au   -0.13150    0.05942   -0.49561
 23 Pd   -0.29975    0.23822   -0.06272
 24 Au    0.16804    0.16657   -0.10524
 25 Au   -0.35588    0.17746    0.18161
 26 Pd   -0.13138    0.13476    0.04426
 27 Pd    0.03658    0.08111    0.17615
 28 Pd   -0.00088   -0.00346    0.36300
 29 Pd    0.02873    0.00857   -0.23311
 30 Pd   -0.12672   -0.01478   -0.11113
 31 Pd   -0.15385   -0.00247    0.13201
 32 Au   -0.12840   -0.06068   -0.53270
 33 Pd   -0.42112   -0.24555   -0.17662
 34 Pd   -0.26805   -0.12129    0.05897
 35 Pd   -0.15486   -0.14078    0.04234
 36 Au    0.00567   -0.18506    0.21088
 37 Pd   -0.08104   -0.06999    0.29977
 38 Pd   -0.24676    0.01500    0.46695
 39 Pd    0.13899   -0.01416   -0.02427
 40 Pd    0.00902    0.01217   -0.21887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.017265   -0.000155   10.000216    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003123    1.995827   10.022938    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.017072    1.989398   12.009505    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980804   -0.000386   11.988554    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.014607    0.000266   14.014817    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007389    2.008002   13.997403    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984940    1.984672   16.043287    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994625   -0.012766   16.048300    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985756   -0.012021   18.011409    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004921    1.994110   18.029384    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.012241    4.011229    9.963845    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001907    6.025400   10.020086    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.029446    6.030761   11.998172    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.021007    4.011454   11.996419    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.006096    4.011017   13.997119    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993638    6.013921   14.010952    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996748    6.033705   16.048268    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.020322    4.024160   16.026901    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974854    4.022635   18.032457    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992377    6.027610   18.018015    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995197    4.011492   19.969637    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.969526    0.000503    9.998280    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.969612    2.011390    9.950439    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.969130    2.029270   11.999176    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.999566    0.016657   11.994924    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.963518    0.017746   14.029057    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969624    2.018924   14.015322    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002763    2.013558   16.033958    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982674   -0.000346   16.052643    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001979    0.000857   17.998480    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.970090    2.003970   18.010678    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.983720    4.010649   10.013201    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.969922    6.010275    9.946730    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.956993    5.991789   11.987786    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.955957    3.998767   12.011345    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983619    3.996818   14.015130    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.983329    5.997837   14.031984    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991002    6.009345   16.046321    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958086    4.012395   16.063039    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013005    4.009480   18.019364    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983664    6.017560   17.999904    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:25:49  -133.789067  -1.34
iter:   2 10:26:42  -221.236578  -0.72  -1.61
iter:   3 10:27:34  -127.795222  -1.43  -1.20
iter:   4 10:28:25  -118.780064  -1.86  -1.84
iter:   5 10:29:17  -117.994508  -2.62  -2.23
iter:   6 10:30:11  -117.863733  -2.74  -2.40
iter:   7 10:31:04  -117.778849c -3.43  -2.46
iter:   8 10:31:56  -117.675479c -3.90  -2.54
iter:   9 10:32:49  -117.657662c -3.61  -2.78
iter:  10 10:33:41  -117.653670c -4.17  -2.95
iter:  11 10:34:32  -117.651493c -4.82  -3.05
iter:  12 10:35:24  -117.648744c -4.37  -3.12
iter:  13 10:36:17  -117.675186c -4.73  -3.29
iter:  14 10:37:08  -117.649764c -4.72  -2.97
iter:  15 10:38:00  -117.648281c -5.17  -3.34
iter:  16 10:38:51  -117.648005c -5.23  -3.55
iter:  17 10:39:44  -117.647818c -5.66  -3.73
iter:  18 10:40:36  -117.647823c -5.92  -3.84
iter:  19 10:41:30  -117.647711c -6.16  -3.95
iter:  20 10:42:22  -117.647770c -6.29  -4.09c
iter:  21 10:43:14  -117.647537c -6.48  -4.21c
iter:  22 10:44:07  -117.647720c -6.82  -4.04c
iter:  23 10:45:00  -117.647681c -6.98  -4.34c
iter:  24 10:45:53  -117.647693c -7.13  -4.47c
iter:  25 10:46:46  -117.647694c -7.49c -4.60c

Converged after 25 iterations.

Dipole moment: (-8.187739, -0.466583, 0.089269) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -192.789433
Potential:      +21.530456
External:        +0.000000
XC:             +57.575373
Entropy (-ST):   -2.212519
Local:           -2.857831
--------------------------
Free energy:   -118.753954
Extrapolated:  -117.647694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36507    1.42021
  0   304     -0.33900    1.30729
  0   305     -0.30152    1.12944
  0   306     -0.28767    1.06083

  1   303     -0.32733    1.25358
  1   304     -0.30720    1.15725
  1   305     -0.30075    1.12568
  1   306     -0.23035    0.77806


Fermi level: -0.27549

No gap

Forces in eV/Ang:
  0 Pd    0.09300    0.00374   -0.08447
  1 Pd    0.03969   -0.03753    0.02782
  2 Pd    0.00129    0.06837   -0.07369
  3 Pd    0.06370    0.00257    0.02047
  4 Pd    0.04030   -0.01021    0.10204
  5 Pd   -0.05138    0.04476    0.11842
  6 Au    0.06493    0.11221   -0.01027
  7 Pd    0.01327   -0.00293    0.13042
  8 Pd   -0.01107   -0.06430    0.11675
  9 Pd    0.05267   -0.09354    0.03217
 10 Au    0.05696   -0.01102   -0.09642
 11 Pd    0.03374    0.03649   -0.04056
 12 Pd   -0.04982   -0.04215   -0.09186
 13 Pd   -0.06017   -0.00857   -0.05163
 14 Au    0.02355   -0.05017    0.09676
 15 Pd    0.03168   -0.00348    0.09525
 16 Pd    0.02727   -0.04913    0.02213
 17 Pd   -0.02853   -0.02140    0.07712
 18 Pd   -0.09687    0.03107    0.01003
 19 Pd    0.00472    0.08748    0.06620
 20 Au    0.02488    0.01353   -0.33258
 21 Pd   -0.09400    0.00754    0.03753
 22 Au   -0.03036    0.03966   -0.22819
 23 Pd    0.02789   -0.06923   -0.06186
 24 Au   -0.10709   -0.06388   -0.02295
 25 Au    0.06189   -0.07240   -0.01223
 26 Pd   -0.00448    0.01853    0.08334
 27 Pd   -0.03713    0.00860    0.06187
 28 Pd   -0.06064   -0.02816   -0.04392
 29 Pd    0.01556    0.01206   -0.03563
 30 Pd   -0.07369   -0.02052    0.06501
 31 Pd   -0.06735   -0.01152   -0.06857
 32 Au   -0.02989   -0.01611   -0.15619
 33 Pd    0.07311    0.09444    0.03550
 34 Pd    0.05018    0.00385   -0.11389
 35 Pd   -0.03358    0.00972    0.11598
 36 Au   -0.06948    0.06415    0.01418
 37 Pd   -0.01335    0.02022    0.02663
 38 Pd    0.04302   -0.01703    0.08455
 39 Pd    0.08444   -0.01045    0.10735
 40 Pd   -0.00372    0.02402   -0.00328

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.032032    0.000233    9.990955    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008967    1.990196   10.029577    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.021717    1.994418   12.002029    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985808   -0.000163   11.988171    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.023159   -0.000816   14.026657    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003877    2.013325   14.008328    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991575    1.993777   16.046360    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996236   -0.015080   16.067637    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984155   -0.020972   18.022636    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012474    1.982048   18.034108    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.022258    4.010069    9.947595    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006907    6.030828   10.018757    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.030397    6.028372   11.986929    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.018654    4.010598   11.989329    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.011478    4.005515   14.005617    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997121    6.013160   14.021441    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001081    6.031008   16.055684    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.021343    4.023874   16.037034    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962110    4.027885   18.035225    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992697    6.038993   18.024709    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.998174    4.013074   19.924054    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.954567    0.001411   10.002141    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.964220    2.016682    9.917598    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.967522    2.025369   11.991391    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.990404    0.012226   11.990756    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.964776    0.012549   14.030545    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967082    2.023066   14.025182    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999248    2.015770   16.043515    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.975988   -0.003499   16.053474    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.004139    0.002318   17.990923    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.960004    2.001482   18.016098    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.973909    4.009342   10.007716    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.964630    6.007556    9.921232    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.958468    5.998349   11.988937    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.957297    3.997297   11.999732    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.977509    3.995691   14.028553    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.975773    6.002009   14.036835    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988269    6.010478   16.053928    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958970    4.010755   16.079627    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024465    4.008110   18.030798    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983396    6.020394   17.996129    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:48:08  -122.650507  -2.12
iter:   2 10:48:59  -162.468628  -1.26  -1.88
iter:   3 10:49:53  -122.044935  -1.90  -1.42
iter:   4 10:50:45  -117.912728  -2.31  -2.01
iter:   5 10:51:37  -117.762149  -3.24  -2.59
iter:   6 10:52:30  -117.713257c -3.58  -2.76
iter:   7 10:53:20  -117.703160c -4.21  -2.95
iter:   8 10:54:11  -117.714426c -4.36  -3.11
iter:   9 10:55:04  -117.695746c -4.57  -2.97
iter:  10 10:55:56  -117.694475c -5.08  -3.37
iter:  11 10:56:48  -117.694600c -5.44  -3.49
iter:  12 10:57:41  -117.693486c -5.54  -3.54
iter:  13 10:58:35  -117.693516c -5.52  -3.68
iter:  14 10:59:29  -117.693265c -6.03  -3.85
iter:  15 11:00:22  -117.693501c -5.91  -3.68
iter:  16 11:01:16  -117.693043c -6.07  -3.92
iter:  17 11:02:08  -117.692928c -6.49  -4.10c
iter:  18 11:03:01  -117.693101c -6.56  -4.24c
iter:  19 11:03:52  -117.692901c -6.90  -4.25c
iter:  20 11:04:42  -117.692959c -7.37  -4.54c
iter:  21 11:05:35  -117.692891c -7.38  -4.61c
iter:  22 11:06:27  -117.692928c -7.59c -4.59c

Converged after 22 iterations.

Dipole moment: (-8.839965, 0.549789, 0.092806) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -195.266038
Potential:      +23.549669
External:        +0.000000
XC:             +57.984220
Entropy (-ST):   -2.211145
Local:           -2.855206
--------------------------
Free energy:   -118.798500
Extrapolated:  -117.692928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36452    1.40526
  0   304     -0.34252    1.30943
  0   305     -0.30351    1.12422
  0   306     -0.29164    1.06543

  1   303     -0.33223    1.26217
  1   304     -0.31013    1.15665
  1   305     -0.30283    1.12088
  1   306     -0.23585    0.78974


Fermi level: -0.27854

No gap

Forces in eV/Ang:
  0 Pd   -0.00506    0.01338   -0.03061
  1 Pd    0.00654   -0.00972   -0.04167
  2 Pd   -0.09903   -0.00473   -0.04500
  3 Pd   -0.01194   -0.00628    0.10578
  4 Pd   -0.02187   -0.00961    0.00927
  5 Pd    0.02149   -0.02754    0.04826
  6 Au   -0.00853   -0.01090    0.08616
  7 Pd   -0.00924    0.02402    0.01206
  8 Pd   -0.04458    0.00709    0.07251
  9 Pd    0.00237   -0.08862    0.01016
 10 Au    0.01311   -0.00507   -0.07506
 11 Pd    0.02208    0.00491   -0.05771
 12 Pd   -0.09088   -0.02449   -0.01309
 13 Pd   -0.02962    0.02502    0.01807
 14 Au   -0.06617    0.06438    0.00498
 15 Pd   -0.01135   -0.01172    0.02839
 16 Pd   -0.01070   -0.03359   -0.02631
 17 Pd   -0.01814   -0.00022    0.12614
 18 Pd   -0.08138   -0.00066   -0.00170
 19 Pd    0.01377    0.07513    0.04161
 20 Au    0.00699    0.00933   -0.11589
 21 Pd    0.00040   -0.00069   -0.02112
 22 Au    0.00137   -0.01504   -0.09938
 23 Pd    0.08512   -0.01434    0.02665
 24 Au    0.04169    0.01898   -0.07728
 25 Au   -0.00092    0.03209    0.01600
 26 Pd    0.00418   -0.00667    0.00545
 27 Pd   -0.02110   -0.00696   -0.00061
 28 Pd    0.03949    0.03411   -0.04155
 29 Pd    0.03426   -0.00391    0.05213
 30 Pd   -0.00106   -0.05033    0.05744
 31 Pd   -0.03354    0.01095   -0.05271
 32 Au   -0.01295    0.00439   -0.07255
 33 Pd    0.07687   -0.00740    0.02032
 34 Pd    0.04342    0.01107   -0.06161
 35 Pd    0.02028    0.01026    0.01408
 36 Au    0.04597   -0.04558   -0.02084
 37 Pd   -0.00320   -0.02015    0.01930
 38 Pd    0.02897    0.00629   -0.02997
 39 Pd    0.08796    0.01253    0.04811
 40 Pd   -0.01273    0.03909    0.04669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.039470    0.002200    9.982813    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.012946    1.985870   10.028181    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012054    1.995008   11.992944    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985606   -0.000938   12.001304    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.025473   -0.002567   14.033277    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006070    2.012063   14.018793    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.993107    1.995026   16.060930    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995744   -0.013592   16.079545    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977290   -0.024608   18.036693    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.016736    1.964168   18.037979    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.029796    4.008900    9.928264    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012548    6.034381   10.011568    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.020965    6.024879   11.979852    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.015246    4.013642   11.988162    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.005926    4.011838   14.009163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997096    6.011103   14.029832    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002019    6.026323   16.057231    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.020910    4.024505   16.059102    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.944794    4.030767   18.036826    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994621    6.054752   18.033015    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.000502    4.015056   19.885213    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.946384    0.001742   10.000860    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.961288    2.017295    9.886991    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.976558    2.023146   11.991245    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.993057    0.013854   11.977882    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.963094    0.015680   14.034426    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.965768    2.024757   14.030459    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.995088    2.016268   16.048618    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978420   -0.000277   16.050364    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009877    0.002473   17.993312    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.954738    1.993512   18.025556    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.964211    4.010241    9.998992    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.959825    6.006612    9.897218    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.967008    5.998744   11.991138    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.962162    3.997439   11.986717    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.976683    3.995757   14.036529    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.978742    5.996565   14.037368    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986172    6.007832   16.061608    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.961811    4.010982   16.085533    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.042146    4.009125   18.042117    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981612    6.026978   17.999508    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:07:47  -121.641507  -2.24
iter:   2 11:08:39  -156.749830  -1.34  -1.93
iter:   3 11:09:33  -121.236098  -1.95  -1.45
iter:   4 11:10:27  -117.879294  -2.42  -2.06
iter:   5 11:11:20  -117.764826  -3.34  -2.68
iter:   6 11:12:14  -117.736592c -3.79  -2.87
iter:   7 11:13:08  -117.727090c -4.32  -3.00
iter:   8 11:14:01  -117.738728c -4.43  -3.19
iter:   9 11:14:58  -117.721725c -4.75  -3.01
iter:  10 11:15:56  -117.720627c -5.26  -3.43
iter:  11 11:16:52  -117.721230c -5.40  -3.55
iter:  12 11:17:47  -117.720000c -5.46  -3.60
iter:  13 11:18:42  -117.719897c -5.75  -3.66
iter:  14 11:19:38  -117.719525c -6.18  -3.91
iter:  15 11:20:33  -117.719829c -5.96  -3.90
iter:  16 11:21:30  -117.719457c -6.57  -3.97
iter:  17 11:22:25  -117.719411c -6.64  -4.15c
iter:  18 11:23:22  -117.719455c -6.70  -4.23c
iter:  19 11:24:18  -117.719282c -6.98  -4.28c
iter:  20 11:25:14  -117.719322c -7.39  -4.52c
iter:  21 11:26:10  -117.719339c -7.36  -4.58c
iter:  22 11:27:08  -117.719441c -7.29  -4.69c
iter:  23 11:28:07  -117.719401c -7.96c -4.71c

Converged after 23 iterations.

Dipole moment: (-8.701100, 0.281179, 0.091488) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -199.084930
Potential:      +26.739487
External:        +0.000000
XC:             +58.584336
Entropy (-ST):   -2.206082
Local:           -2.855253
--------------------------
Free energy:   -118.822442
Extrapolated:  -117.719401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36761    1.39532
  0   304     -0.34840    1.31135
  0   305     -0.30943    1.12655
  0   306     -0.30080    1.08384

  1   303     -0.33983    1.27217
  1   304     -0.31609    1.15912
  1   305     -0.30977    1.12820
  1   306     -0.24162    0.79128


Fermi level: -0.28399

No gap

Forces in eV/Ang:
  0 Pd   -0.00897   -0.00284   -0.00798
  1 Pd   -0.00604    0.00109   -0.00810
  2 Pd   -0.03840    0.01714    0.00370
  3 Pd   -0.03479   -0.01268    0.03824
  4 Pd   -0.04949    0.01438   -0.02185
  5 Pd   -0.04402    0.03585   -0.00380
  6 Au   -0.02174   -0.01590    0.02401
  7 Pd   -0.02098   -0.00595   -0.04099
  8 Pd   -0.04328    0.00567    0.04105
  9 Pd   -0.00411   -0.04885    0.02153
 10 Au   -0.00312    0.00223   -0.03778
 11 Pd   -0.00554    0.00450   -0.00311
 12 Pd   -0.03420   -0.00215   -0.02945
 13 Pd   -0.01551   -0.00356    0.03556
 14 Au    0.01561   -0.04585   -0.00933
 15 Pd   -0.00247   -0.01778   -0.00118
 16 Pd   -0.01030    0.01877    0.01844
 17 Pd   -0.02297   -0.00772    0.07581
 18 Pd   -0.04922    0.00068    0.01272
 19 Pd   -0.00232    0.05997    0.00758
 20 Au   -0.01302   -0.00421    0.03662
 21 Pd    0.02759   -0.00203   -0.01325
 22 Au   -0.00367   -0.00574   -0.03223
 23 Pd    0.04252    0.02873    0.01451
 24 Au    0.03177    0.00480   -0.03155
 25 Au    0.04993   -0.02196    0.01209
 26 Pd    0.03138   -0.01106   -0.02194
 27 Pd    0.01920    0.00817    0.01158
 28 Pd    0.03275    0.00553   -0.03203
 29 Pd    0.04246   -0.01304    0.06468
 30 Pd    0.01256   -0.03669    0.04306
 31 Pd   -0.00120    0.00078   -0.01430
 32 Au   -0.00068    0.00352   -0.02169
 33 Pd    0.03839   -0.01704    0.00676
 34 Pd    0.01210   -0.00673   -0.06139
 35 Pd    0.01192    0.00713   -0.02095
 36 Au   -0.01380    0.02818   -0.02843
 37 Pd    0.02344    0.00293   -0.01201
 38 Pd   -0.00878   -0.01114   -0.04137
 39 Pd    0.07514    0.00305   -0.00557
 40 Pd   -0.00527    0.04044    0.04401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.043241    0.002530    9.977661    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014418    1.983626   10.027847    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004549    1.998034   11.989381    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981263   -0.002920   12.010732    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.021023   -0.001332   14.034228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000470    2.017344   14.023156    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991513    1.994233   16.070003    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992929   -0.014412   16.081109    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968744   -0.026484   18.048532    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.018834    1.949526   18.043024    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.033672    4.008653    9.913710    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014519    6.037095   10.008801    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.013780    6.023270   11.971725    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.012021    4.014076   11.991539    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.007193    4.006915   14.010070    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997232    6.007817   14.033984    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001648    6.027187   16.061788    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.018130    4.023809   16.078597    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.930169    4.032741   18.039659    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994982    6.070107   18.037759    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.999939    4.015379   19.869866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.944887    0.001709    9.999114    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.958847    2.017537    9.866862    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984823    2.026143   11.992016    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.997295    0.014690   11.968432    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.969053    0.013256   14.037877    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969095    2.024582   14.030672    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.995878    2.017987   16.053531    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982819    0.001135   16.045539    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018010    0.000948   18.001633    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953087    1.985387   18.035290    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.959161    4.010469    9.993486    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.957175    6.006309    9.881750    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.974792    5.997094   11.992723    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.965281    3.996182   11.972314    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.976968    3.996401   14.038290    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.976810    5.998905   14.034619    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988186    6.007392   16.064058    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.961336    4.009321   16.084834    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.060290    4.009679   18.046756    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980257    6.035192   18.005871    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:29:37  -118.376500  -2.56
iter:   2 11:30:36  -125.186913  -2.18  -2.30
iter:   3 11:31:37  -118.043442  -2.54  -1.83
iter:   4 11:32:33  -117.744447  -3.35  -2.53
iter:   5 11:33:33  -117.747583c -4.04  -3.13
iter:   6 11:34:33  -117.735578c -4.62  -3.02
iter:   7 11:35:33  -117.734407c -5.07  -3.30
iter:   8 11:36:33  -117.732239c -4.92  -3.36
iter:   9 11:37:30  -117.731702c -5.38  -3.58
iter:  10 11:38:29  -117.731501c -5.60  -3.73
iter:  11 11:39:28  -117.731729c -5.92  -3.74
iter:  12 11:40:29  -117.731304c -6.29  -3.92
iter:  13 11:41:27  -117.731426c -6.00  -3.93
iter:  14 11:42:30  -117.731066c -6.69  -4.24c
iter:  15 11:43:26  -117.731161c -6.82  -4.21c
iter:  16 11:44:21  -117.731133c -7.14  -4.45c
iter:  17 11:45:15  -117.731095c -7.17  -4.57c
iter:  18 11:46:10  -117.731121c -7.43c -4.78c

Converged after 18 iterations.

Dipole moment: (-8.243545, 0.502714, 0.088989) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -201.833343
Potential:      +29.002808
External:        +0.000000
XC:             +59.062512
Entropy (-ST):   -2.201288
Local:           -2.862453
--------------------------
Free energy:   -118.831765
Extrapolated:  -117.731121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37103    1.39217
  0   304     -0.35279    1.31237
  0   305     -0.31593    1.13799
  0   306     -0.30748    1.09629

  1   303     -0.34612    1.28198
  1   304     -0.32116    1.16354
  1   305     -0.31505    1.13367
  1   306     -0.24486    0.78684


Fermi level: -0.28816

No gap

Forces in eV/Ang:
  0 Pd   -0.00977    0.00373   -0.00090
  1 Pd   -0.00818    0.00334    0.02478
  2 Pd   -0.00106    0.00762   -0.01955
  3 Pd   -0.00026    0.00370    0.00869
  4 Pd   -0.02635    0.00275   -0.03085
  5 Pd    0.01736   -0.01630   -0.01015
  6 Au   -0.01313   -0.01460    0.01795
  7 Pd    0.00598    0.00387   -0.04797
  8 Pd   -0.02547    0.01589    0.01785
  9 Pd   -0.00421   -0.01080    0.02219
 10 Au    0.00111   -0.00015   -0.00754
 11 Pd   -0.00469   -0.00301    0.02979
 12 Pd   -0.00201   -0.01687   -0.00254
 13 Pd    0.00244    0.00140   -0.00267
 14 Au   -0.01863    0.02119    0.00341
 15 Pd   -0.01593   -0.00988   -0.00992
 16 Pd   -0.02181    0.00637    0.00035
 17 Pd   -0.00536    0.00135    0.04114
 18 Pd   -0.01331    0.00045    0.02343
 19 Pd    0.00386    0.00945    0.00671
 20 Au   -0.00769   -0.00317    0.03802
 21 Pd    0.02298    0.00052    0.01247
 22 Au    0.00154   -0.00931    0.00518
 23 Pd   -0.00597    0.00224    0.01421
 24 Au    0.00205    0.01001   -0.02415
 25 Au   -0.01144    0.03084   -0.01468
 26 Pd    0.00695   -0.00124   -0.03183
 27 Pd    0.01140   -0.01545   -0.00282
 28 Pd    0.00728   -0.00018    0.00789
 29 Pd    0.02493   -0.01238    0.02504
 30 Pd    0.02306   -0.02143    0.02279
 31 Pd   -0.00343    0.00080    0.00379
 32 Au    0.00157    0.00541    0.00175
 33 Pd   -0.00872   -0.00860   -0.01932
 34 Pd    0.01264    0.00368   -0.02088
 35 Pd    0.00878   -0.00663   -0.01537
 36 Au    0.03707   -0.02718   -0.02704
 37 Pd    0.01074    0.00596    0.00286
 38 Pd    0.00411    0.00710   -0.04139
 39 Pd    0.00842    0.00685    0.00166
 40 Pd   -0.00283    0.02041    0.02190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.043508    0.003036    9.975849    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013996    1.983304   10.030989    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002844    2.000217   11.985824    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980680   -0.002919   12.013898    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.017012   -0.000732   14.031375    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000721    2.017060   14.023656    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990016    1.993138   16.073899    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993077   -0.014205   16.076419    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.963690   -0.025435   18.054115    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019136    1.944397   18.047071    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.034989    4.008519    9.909019    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014548    6.037584   10.011571    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011627    6.020606   11.968905    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.011135    4.014202   11.991674    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.005589    4.007697   14.011371    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995599    6.005855   14.034330    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999121    6.027897   16.063064    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.016584    4.023611   16.088319    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.924702    4.033439   18.043200    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995520    6.075258   18.040024    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.999010    4.015130   19.869135    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.946776    0.001814   10.000516    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.958279    2.016769    9.861611    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986114    2.026653   11.993435    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.997660    0.015547   11.963387    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.969678    0.015712   14.036751    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970748    2.024485   14.027409    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997260    2.016602   16.054736    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984229    0.001151   16.045033    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.022963   -0.000822   18.006342    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.955023    1.980878   18.040671    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.957251    4.010507    9.992286    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.956615    6.006787    9.877616    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.976007    5.996396   11.991015    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.967836    3.996347   11.965736    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.977857    3.995842   14.037568    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.980168    5.996866   14.030785    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989924    6.008233   16.064993    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.961984    4.009628   16.080176    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.065923    4.010529   18.048630    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979605    6.039665   18.009950    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:47:34  -117.957126  -3.20
iter:   2 11:48:31  -121.824586  -2.53  -2.51
iter:   3 11:49:27  -117.843720  -2.95  -1.95
iter:   4 11:50:21  -117.742687  -3.77  -2.79
iter:   5 11:51:14  -117.736692c -4.46  -3.29
iter:   6 11:52:08  -117.736726c -5.24  -3.40
iter:   7 11:53:02  -117.734623c -5.40  -3.55
iter:   8 11:53:56  -117.734291c -5.73  -3.82
iter:   9 11:54:51  -117.734785c -5.92  -3.91
iter:  10 11:55:44  -117.734190c -6.30  -4.00c
iter:  11 11:56:37  -117.734354c -6.62  -4.06c
iter:  12 11:57:31  -117.734373c -6.93  -4.26c
iter:  13 11:58:23  -117.734252c -6.58  -4.33c
iter:  14 11:59:21  -117.734286c -7.19  -4.58c
iter:  15 12:00:13  -117.734237c -7.58c -4.69c

Converged after 15 iterations.

Dipole moment: (-7.969803, 0.318690, 0.087425) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -203.071247
Potential:      +30.036901
External:        +0.000000
XC:             +59.260361
Entropy (-ST):   -2.199959
Local:           -2.860273
--------------------------
Free energy:   -118.834216
Extrapolated:  -117.734237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37382    1.39288
  0   304     -0.35572    1.31375
  0   305     -0.32057    1.14784
  0   306     -0.31048    1.09818

  1   303     -0.34975    1.28657
  1   304     -0.32441    1.16661
  1   305     -0.31827    1.13661
  1   306     -0.24669    0.78306


Fermi level: -0.29078

No gap

Forces in eV/Ang:
  0 Pd   -0.00163   -0.00070   -0.00264
  1 Pd    0.00099   -0.00250    0.00918
  2 Pd    0.00953    0.00077   -0.00467
  3 Pd   -0.00711   -0.00071   -0.01263
  4 Pd   -0.00635    0.00307   -0.02174
  5 Pd   -0.00351    0.00415   -0.00554
  6 Au    0.00180   -0.00759    0.00078
  7 Pd   -0.00356   -0.00017   -0.00298
  8 Pd    0.00476    0.00773    0.00655
  9 Pd    0.00033   -0.00835    0.01191
 10 Au    0.00120    0.00133   -0.01091
 11 Pd   -0.00373    0.00337    0.01284
 12 Pd    0.01028    0.00029   -0.00121
 13 Pd    0.00483   -0.00145    0.00230
 14 Au    0.01192   -0.00427    0.00241
 15 Pd   -0.00476   -0.00243   -0.00758
 16 Pd   -0.00383    0.01251    0.00902
 17 Pd    0.00453   -0.00027    0.00170
 18 Pd   -0.00811    0.00216    0.02010
 19 Pd   -0.00141    0.00334    0.00245
 20 Au   -0.00256   -0.00020    0.02376
 21 Pd    0.00265    0.00310   -0.00058
 22 Au   -0.00177   -0.00206    0.00517
 23 Pd   -0.01046    0.01123   -0.00427
 24 Au    0.00293    0.00028   -0.00541
 25 Au    0.00473   -0.00514   -0.01450
 26 Pd    0.00292    0.00250   -0.02048
 27 Pd    0.01095   -0.00244    0.00821
 28 Pd   -0.00475   -0.00448   -0.00179
 29 Pd   -0.00297   -0.00279    0.01067
 30 Pd    0.01038    0.00561    0.01153
 31 Pd    0.00025   -0.00368   -0.00029
 32 Au    0.00309    0.00211   -0.00202
 33 Pd   -0.01026   -0.00748   -0.00416
 34 Pd   -0.00375    0.00010   -0.00537
 35 Pd   -0.00079   -0.00119   -0.00695
 36 Au   -0.00268    0.00012   -0.02031
 37 Pd    0.00488    0.00187   -0.00929
 38 Pd   -0.00511   -0.00023    0.00673
 39 Pd   -0.00257    0.00005    0.00110
 40 Pd    0.00103   -0.00668    0.01472

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.135    22.135   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    112.898   112.898   1.5% ||
Hamiltonian:                                16.346     0.083   0.0% |
 Atomic:                                     4.675     3.807   0.1% |
  XC Correction:                             0.867     0.867   0.0% |
 Calculate atomic Hamiltonians:              8.112     8.112   0.1% |
 Communicate:                                0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 3.399     3.399   0.0% |
LCAO initialization:                        76.899     0.400   0.0% |
 LCAO eigensolver:                           5.687     0.002   0.0% |
  Calculate projections:                     0.056     0.056   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.345     0.345   0.0% |
  Potential matrix:                          5.185     5.185   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              69.499    69.499   0.9% |
 Set positions (LCAO WFS):                   1.313     0.262   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.737     0.737   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.637     0.637   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                7167.700   412.753   5.6% |-|
 Davidson:                                5863.441  1239.858  16.7% |------|
  Apply H:                                 585.789   573.077   7.7% |--|
   HMM T:                                   12.713    12.713   0.2% |
  Subspace diag:                          1001.722     0.044   0.0% |
   calc_h_matrix:                          727.435   153.285   2.1% ||
    Apply H:                               574.149   560.941   7.5% |--|
     HMM T:                                 13.208    13.208   0.2% |
   diagonalize:                             22.868    22.868   0.3% |
   rotate_psi:                             251.375   251.375   3.4% ||
  calc. matrices:                         2095.370   956.517  12.9% |----|
   Apply H:                               1138.853  1112.656  15.0% |-----|
    HMM T:                                  26.197    26.197   0.4% |
  diagonalize:                             473.088   473.088   6.4% |--|
  rotate_psi:                              467.614   467.614   6.3% |--|
 Density:                                  555.094     0.009   0.0% |
  Atomic density matrices:                   1.860     1.860   0.0% |
  Mix:                                     221.076   221.076   3.0% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          332.033   332.025   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              313.751     2.003   0.0% |
  Atomic:                                   55.993    36.880   0.5% |
   XC Correction:                           19.112    19.112   0.3% |
  Calculate atomic Hamiltonians:           177.568   177.568   2.4% ||
  Communicate:                               0.081     0.081   0.0% |
  Poisson:                                   1.348     1.348   0.0% |
  XC 3D grid:                               76.758    76.758   1.0% |
 Orthonormalize:                            22.662     0.004   0.0% |
  calc_s_matrix:                             3.337     3.337   0.0% |
  inverse-cholesky:                          0.456     0.456   0.0% |
  projections:                              13.066    13.066   0.2% |
  rotate_psi_s:                              5.799     5.799   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.096    38.096   0.5% |
-------------------------------------------------------------------
Total:                                              7434.751 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 12:00:32 2023
