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

User:   lacmarco@node250.cluster
Date:   Mon Mar 27 11:11:19 2023
Arch:   x86_64
Pid:    80700
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: -8661686.411014

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: 182.54 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      AuAu      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    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 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999105    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     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:13:47  -152.197477
iter:   2 11:14:38  -142.952608  -1.30  -1.21
iter:   3 11:15:27  -149.603688  -1.51  -1.26
iter:   4 11:16:18  -153.698896  -1.16  -1.24
iter:   5 11:17:10  -137.596719  -0.67  -1.26
iter:   6 11:18:03  -127.742327  -1.41  -1.60
iter:   7 11:18:55  -120.837725  -1.73  -1.77
iter:   8 11:19:48  -119.857376  -2.25  -1.81
iter:   9 11:20:40  -119.741363  -2.27  -1.88
iter:  10 11:21:32  -118.100643  -2.22  -1.92
iter:  11 11:22:24  -117.921864  -3.09  -2.13
iter:  12 11:23:16  -117.762585  -3.05  -2.15
iter:  13 11:24:07  -117.657639c -2.94  -2.21
iter:  14 11:24:59  -117.564003c -2.86  -2.29
iter:  15 11:25:52  -118.440693  -2.87  -2.35
iter:  16 11:26:44  -117.517510  -3.15  -2.15
iter:  17 11:27:36  -117.391961  -3.46  -2.42
iter:  18 11:28:29  -117.377870c -3.81  -2.63
iter:  19 11:29:21  -117.370017c -4.16  -2.79
iter:  20 11:30:13  -117.365654c -4.17  -2.88
iter:  21 11:31:05  -117.362717c -4.31  -3.13
iter:  22 11:31:58  -117.362920c -5.27  -3.40
iter:  23 11:32:53  -117.361334c -5.39  -3.38
iter:  24 11:33:49  -117.361067c -5.31  -3.55
iter:  25 11:34:43  -117.360891c -5.77  -3.66
iter:  26 11:35:38  -117.360849c -6.29  -3.72
iter:  27 11:36:33  -117.360739c -6.31  -3.77
iter:  28 11:37:28  -117.360969c -6.27  -3.83
iter:  29 11:38:23  -117.360736c -6.24  -3.76
iter:  30 11:39:18  -117.360776c -6.80  -3.96
iter:  31 11:40:12  -117.360965c -6.38  -4.04c
iter:  32 11:41:07  -117.360974c -6.98  -4.14c
iter:  33 11:42:01  -117.360994c -6.94  -4.27c
iter:  34 11:42:55  -117.360993c -7.40c -4.38c

Converged after 34 iterations.

Dipole moment: (-5.313515, 0.030700, 0.178674) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -189.276923
Potential:      +16.089283
External:        +0.000000
XC:             +60.031682
Entropy (-ST):   -2.293613
Local:           -3.058229
--------------------------
Free energy:   -118.507800
Extrapolated:  -117.360993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28090    1.35972
  0   307     -0.25621    1.24784
  0   308     -0.22292    1.08645
  0   309     -0.21689    1.05649

  1   306     -0.23805    1.16091
  1   307     -0.20771    1.01064
  1   308     -0.19480    0.94615
  1   309     -0.15739    0.76360


Fermi level: -0.20558

No gap

Forces in eV/Ang:
  0 Pd    0.21921    0.08001    0.06923
  1 Pd    0.00596   -0.00750    0.21726
  2 Pd    0.01560    0.12860   -0.19802
  3 Pd   -0.00150   -0.10658   -0.20725
  4 Pd    0.12998   -0.00912    0.12005
  5 Au   -0.17771   -0.34002   -0.20869
  6 Pd   -0.27551   -0.15322    0.16833
  7 Pd   -0.17154   -0.11356    0.17270
  8 Pd    0.12999    0.09191   -0.22133
  9 Pd   -0.07844   -0.02291    0.26306
 10 Pd    0.07437   -0.07702    0.18845
 11 Pd    0.00405    0.02007    0.21960
 12 Pd    0.42427   -0.13139   -0.06976
 13 Pd   -0.11699    0.09922   -0.40628
 14 Pd   -0.12201    0.01380   -0.14357
 15 Pd   -0.14083    0.24077   -0.18049
 16 Pd    0.13145    0.14997    0.04690
 17 Au   -0.17665    0.16443    0.36873
 18 Pd   -0.03025   -0.07138    0.22342
 19 Pd   -0.08234    0.00228    0.25932
 20 Pd    0.00500    0.00813   -1.09835
 21 Pd   -0.21092    0.07838    0.05127
 22 Pd   -0.00222    0.11941    0.08984
 23 Pd   -0.01171    0.00623   -0.34080
 24 Au   -0.00101    0.38942   -0.11872
 25 Pd   -0.13652   -0.00873    0.12079
 26 Pd    0.13260   -0.00500    0.12017
 27 Pd    0.26426   -0.12985    0.18528
 28 Pd    0.15182    0.27097   -0.05252
 29 Au   -0.13239    0.12130    0.32083
 30 Pd    0.09242    0.12898   -0.17021
 31 Pd   -0.08229   -0.08399    0.16368
 32 Au   -0.00473   -0.18777   -0.49915
 33 Pd   -0.41641   -0.00358   -0.21946
 34 Pd    0.11819   -0.28562   -0.22177
 35 Au    0.16404    0.00942   -0.19467
 36 Au    0.17829    0.00546    0.16899
 37 Pd   -0.12756    0.13343    0.06503
 38 Pd    0.13027   -0.29722    0.30904
 39 Pd    0.01200   -0.08590    0.26644
 40 Au    0.12614   -0.14278    0.34293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.010130    0.008001   10.006923    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994253    2.004698   10.021726    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989770    2.018307   11.985646    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993507   -0.010658   11.984723    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001207   -0.000912   14.022901    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.975886    1.971446   13.990026    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.960658    1.990126   16.033176    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976503   -0.011356   16.033613    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001209    0.009191   17.999658    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985813    2.003156   18.048096    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995647    4.003193   10.018845    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994062    6.018350   10.021960    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.030636    6.003204   11.998472    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981958    4.020818   11.964820    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976009    4.012276   13.996538    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979574    6.040419   13.992846    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001354    6.031340   16.021033    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.975992    4.027338   16.053216    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985185    4.003757   18.044132    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985423    6.016571   18.047722    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994157    4.011709   19.917403    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.978013    0.007838   10.005127    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982540    2.017389   10.008984    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997934    2.006070   11.971367    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982660    0.038942   11.993576    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985453   -0.000873   14.022974    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996022    2.004948   14.022912    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.025530    1.992462   16.034870    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997944    0.027097   16.011091    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.985865    0.012130   18.053873    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992004    2.018346   18.004770    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.990876    4.002496   10.016368    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982289    5.997566    9.950085    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.957464    6.015985   11.983502    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994581    3.982333   11.983271    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.015509    4.011837   13.991428    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.000591    6.016889   14.027795    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986348    6.029686   16.022846    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995789    3.981173   16.047247    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.000305    4.002305   18.048434    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.995376    6.002065   18.056083    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:44:17  -124.135462  -1.37
iter:   2 11:45:13  -124.197959  -1.48  -1.82
iter:   3 11:46:07  -124.983310  -1.94  -1.89
iter:   4 11:47:02  -118.429001  -2.46  -1.82
iter:   5 11:47:58  -118.105904  -3.00  -2.29
iter:   6 11:48:53  -117.823340  -3.14  -2.32
iter:   7 11:49:49  -117.681740  -3.57  -2.46
iter:   8 11:50:44  -117.653894c -3.48  -2.71
iter:   9 11:51:40  -117.649576c -4.14  -2.84
iter:  10 11:52:35  -117.637781c -4.09  -2.87
iter:  11 11:53:29  -117.635490c -4.56  -3.03
iter:  12 11:54:21  -117.644878c -4.46  -3.15
iter:  13 11:55:15  -117.637937c -4.83  -3.07
iter:  14 11:56:09  -117.635205c -5.12  -3.23
iter:  15 11:57:04  -117.635355c -5.20  -3.44
iter:  16 11:57:58  -117.634022c -5.58  -3.51
iter:  17 11:58:53  -117.633382c -5.26  -3.70
iter:  18 11:59:47  -117.633399c -5.78  -3.93
iter:  19 12:00:41  -117.633643c -6.17  -3.97
iter:  20 12:01:35  -117.633331c -6.51  -3.82
iter:  21 12:02:29  -117.633352c -6.55  -4.09c
iter:  22 12:03:24  -117.633329c -6.46  -4.25c
iter:  23 12:04:18  -117.633340c -7.13  -4.35c
iter:  24 12:05:13  -117.633320c -7.27  -4.44c
iter:  25 12:06:07  -117.633328c -7.27  -4.48c
iter:  26 12:07:01  -117.633297c -7.18  -4.37c
iter:  27 12:07:56  -117.633298c -7.48c -4.61c

Converged after 27 iterations.

Dipole moment: (-4.901497, -3.562023, 0.170494) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -191.855163
Potential:      +18.067142
External:        +0.000000
XC:             +60.378967
Entropy (-ST):   -2.302427
Local:           -3.073030
--------------------------
Free energy:   -118.784511
Extrapolated:  -117.633298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27853    1.33229
  0   307     -0.25593    1.22833
  0   308     -0.22560    1.08058
  0   309     -0.21740    1.03974

  1   306     -0.24392    1.17065
  1   307     -0.21467    1.02611
  1   308     -0.20608    0.98313
  1   309     -0.16281    0.77094


Fermi level: -0.20945

No gap

Forces in eV/Ang:
  0 Pd    0.06120   -0.00326    0.01232
  1 Pd   -0.01143   -0.02132    0.02274
  2 Pd    0.04962    0.00069   -0.03127
  3 Pd   -0.01572    0.04129   -0.06194
  4 Pd   -0.04222   -0.02680   -0.08303
  5 Au    0.03867    0.14501    0.05677
  6 Pd    0.10885    0.05029    0.02052
  7 Pd    0.02970    0.04605    0.16912
  8 Pd    0.03356    0.02465   -0.02082
  9 Pd   -0.04156   -0.14449    0.02658
 10 Pd    0.01706   -0.01846   -0.03388
 11 Pd   -0.01357    0.03066   -0.08459
 12 Pd   -0.12742    0.04913   -0.06786
 13 Pd    0.02455   -0.08741    0.02625
 14 Pd    0.07336   -0.04392    0.01877
 15 Pd    0.01571   -0.05849    0.01294
 16 Pd   -0.03460   -0.00498    0.08161
 17 Au    0.02605   -0.11730   -0.08751
 18 Pd   -0.15321   -0.03661    0.10994
 19 Pd   -0.02676    0.16784    0.15156
 20 Pd    0.00069    0.00986   -0.53538
 21 Pd   -0.05831   -0.00490   -0.04492
 22 Pd    0.01424    0.05919   -0.12227
 23 Pd   -0.08005    0.02188    0.00314
 24 Au    0.01926   -0.17951   -0.03072
 25 Pd    0.02180   -0.02379   -0.00006
 26 Pd    0.01986    0.00865   -0.01939
 27 Pd   -0.11865    0.03003    0.00757
 28 Pd   -0.05040   -0.08049    0.09068
 29 Au    0.00078    0.00112    0.19941
 30 Pd    0.03818    0.01701    0.09002
 31 Pd   -0.02536   -0.02363    0.00860
 32 Au    0.01131   -0.00876   -0.12119
 33 Pd    0.12172    0.04245   -0.04495
 34 Pd    0.00905    0.07768   -0.06310
 35 Au   -0.12352   -0.04739    0.01528
 36 Au   -0.00671    0.04655   -0.09267
 37 Pd    0.03402    0.02517    0.09479
 38 Pd    0.01266    0.05287    0.13527
 39 Pd    0.13566   -0.02878    0.05164
 40 Au    0.01850    0.01289    0.11441

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 AuAu   Pd |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    Pd     Pd Au   |  
 |   Pd     Pd        Pd  |  
 |    |        Au         |  
 |    Pd        Pd        |  
 |    |Au Pd     Pd Pd    |  
 | Au |    Pd        Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |  Pd       Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.021064    0.009198   10.009611    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993121    2.002225   10.028426    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995487    2.020879   11.978389    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991763   -0.008222   11.973940    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999123   -0.004013   14.016172    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976655    1.980667   13.992169    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.967186    1.992638   16.038683    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976413   -0.008536   16.055420    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007395    0.013665   17.993089    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979755    1.986946   18.056104    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998952    3.999683   10.018806    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992659    6.022085   10.016994    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.024970    6.006014   11.989713    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982365    4.013206   11.959796    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.981645    4.007751   13.995798    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978555    6.038712   13.990754    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000131    6.033709   16.030849    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.975404    4.017731   16.050825    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967879    3.998376   18.060466    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980904    6.034929   18.069295    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994329    4.012943   19.837660    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.967555    0.008825   10.001221    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984051    2.026165    9.997387    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988972    2.008579   11.965093    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984742    0.026915   11.987918    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985181   -0.003638   14.025313    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.000763    2.005794   14.023130    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.017715    1.993218   16.039293    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995392    0.023574   16.019966    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.983381    0.014607   18.081861    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.997964    2.022706   18.011288    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986511    3.998287   10.020485    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.983431    5.992965    9.927171    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.962660    6.020547   11.974336    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997863    3.985264   11.972080    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.005216    4.006849   13.989316    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.003321    6.022073   14.020964    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987584    6.035023   16.034451    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.999700    3.981171   16.068007    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.015341    3.997497   18.059242    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.999844    6.000700   18.075225    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:09:17  -119.742018  -2.03
iter:   2 12:10:12  -127.366381  -1.80  -2.05
iter:   3 12:11:06  -120.292329  -2.11  -1.80
iter:   4 12:12:01  -118.055818  -2.85  -2.06
iter:   5 12:12:54  -117.734837  -3.37  -2.49
iter:   6 12:13:48  -117.721587  -4.17  -2.90
iter:   7 12:14:43  -117.707534c -4.05  -2.96
iter:   8 12:15:37  -117.701795c -4.41  -3.12
iter:   9 12:16:32  -117.703395c -4.88  -3.29
iter:  10 12:17:27  -117.700278c -5.26  -3.28
iter:  11 12:18:21  -117.700432c -5.47  -3.47
iter:  12 12:19:15  -117.700335c -5.17  -3.56
iter:  13 12:20:10  -117.700247c -5.77  -3.67
iter:  14 12:21:03  -117.700094c -6.02  -3.82
iter:  15 12:21:56  -117.699875c -5.72  -3.90
iter:  16 12:22:48  -117.700073c -6.27  -4.06c
iter:  17 12:23:38  -117.699699c -6.41  -3.91
iter:  18 12:24:31  -117.699703c -6.94  -4.23c
iter:  19 12:25:26  -117.699674c -7.02  -4.31c
iter:  20 12:26:20  -117.699700c -7.05  -4.36c
iter:  21 12:27:14  -117.699694c -7.31  -4.52c
iter:  22 12:28:07  -117.699703c -7.37  -4.58c
iter:  23 12:29:00  -117.699720c -7.56c -4.68c

Converged after 23 iterations.

Dipole moment: (-4.846359, -3.236819, 0.157049) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -193.961633
Potential:      +19.735780
External:        +0.000000
XC:             +60.744764
Entropy (-ST):   -2.295767
Local:           -3.070748
--------------------------
Free energy:   -118.847604
Extrapolated:  -117.699720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28277    1.32137
  0   307     -0.26263    1.22838
  0   308     -0.23369    1.08755
  0   309     -0.22109    1.02476

  1   306     -0.25001    1.16775
  1   307     -0.22190    1.02880
  1   308     -0.21421    0.99036
  1   309     -0.16916    0.76932


Fermi level: -0.21614

No gap

Forces in eV/Ang:
  0 Pd   -0.01025   -0.00416   -0.02918
  1 Pd   -0.00900   -0.00382   -0.06702
  2 Pd   -0.03967   -0.04003    0.02258
  3 Pd    0.00688    0.01081    0.07428
  4 Pd    0.02689    0.02055   -0.01492
  5 Au    0.00928   -0.04061    0.03813
  6 Pd    0.03728    0.01592   -0.02809
  7 Pd    0.05704    0.01223    0.00276
  8 Pd   -0.05501    0.00511    0.05321
  9 Pd   -0.01117   -0.12938   -0.04726
 10 Pd    0.02090    0.00878   -0.06314
 11 Pd   -0.00737   -0.01170   -0.06663
 12 Pd   -0.06772   -0.00177   -0.04517
 13 Pd    0.00979    0.03174    0.03579
 14 Pd   -0.01461    0.02516    0.01905
 15 Pd    0.01514   -0.01536    0.02546
 16 Pd   -0.01616   -0.04599    0.03573
 17 Au    0.01981    0.03599    0.10947
 18 Pd   -0.11738   -0.00309   -0.03011
 19 Pd   -0.01299    0.13529   -0.04026
 20 Pd    0.00404   -0.00713   -0.11912
 21 Pd    0.01254   -0.00163   -0.04604
 22 Pd    0.00202   -0.01094   -0.04854
 23 Pd    0.05198   -0.04390    0.04711
 24 Au   -0.02426   -0.01982   -0.08970
 25 Pd   -0.00947    0.00965   -0.00822
 26 Pd   -0.01726    0.01185   -0.02358
 27 Pd   -0.03006   -0.01567    0.02924
 28 Pd   -0.05782   -0.03974    0.08180
 29 Au    0.07397    0.00386    0.13650
 30 Pd   -0.00094   -0.06594    0.07981
 31 Pd   -0.01589    0.00722   -0.02854
 32 Au    0.00244    0.01334   -0.08743
 33 Pd    0.08079   -0.00095   -0.00859
 34 Pd   -0.02524    0.05677    0.01978
 35 Au    0.04861    0.05034    0.03237
 36 Au   -0.05006   -0.08512    0.00628
 37 Pd    0.02514   -0.01734    0.07605
 38 Pd   -0.02774    0.07946   -0.02775
 39 Pd    0.13071   -0.00578   -0.07593
 40 Au   -0.00878    0.07459    0.09383

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.024823    0.009565   10.007275    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991640    2.000856   10.023590    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992542    2.017496   11.977562    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992024   -0.006673   11.978357    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002575   -0.002541   14.012723    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977015    1.976660   13.996440    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972445    1.994576   16.038041    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982523   -0.006718   16.064244    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.003368    0.016386   17.996209    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.975812    1.965008   18.054474    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003155    3.999126   10.011986    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991278    6.022009   10.008241    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.017072    6.005960   11.980625    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983031    4.015198   11.960140    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.980996    4.009455   13.997078    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979264    6.037647   13.992157    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998472    6.029635   16.038972    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.976633    4.019969   16.065994    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.947032    3.995723   18.063593    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.977234    6.058220   18.073150    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994926    4.012516   19.788874    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.964296    0.009429    9.994407    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984807    2.028501    9.987867    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.992381    2.003950   11.966829    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982396    0.022661   11.973994    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983076   -0.003419   14.025803    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.001007    2.007542   14.020963    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012858    1.990725   16.045594    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.988163    0.019005   16.032964    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.991039    0.016667   18.110503    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.000434    2.016676   18.022524    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.982529    3.997254   10.019284    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.984099    5.991943    9.905358    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.972089    6.021962   11.968810    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.996519    3.991686   11.969417    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.008804    4.011534   13.991496    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.999029    6.013170   14.020440    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990400    6.035465   16.048365    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998329    3.989376   16.073456    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036980    3.994613   18.054982    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.001022    6.008757   18.095617    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:30:16  -118.976599  -2.28
iter:   2 12:31:08  -130.867992  -1.89  -2.16
iter:   3 12:32:02  -118.621872  -2.29  -1.71
iter:   4 12:32:55  -117.841632  -2.94  -2.32
iter:   5 12:33:50  -117.759368  -3.63  -2.71
iter:   6 12:34:45  -117.788987c -4.12  -2.97
iter:   7 12:35:39  -117.741931c -4.41  -2.82
iter:   8 12:36:33  -117.734548c -4.44  -3.14
iter:   9 12:37:27  -117.734212c -5.21  -3.39
iter:  10 12:38:19  -117.733195c -5.50  -3.42
iter:  11 12:39:12  -117.733470c -5.53  -3.58
iter:  12 12:40:03  -117.732693c -5.63  -3.63
iter:  13 12:40:57  -117.732658c -5.77  -3.84
iter:  14 12:41:49  -117.732711c -6.20  -3.96
iter:  15 12:42:43  -117.732572c -6.34  -4.12c
iter:  16 12:43:37  -117.732661c -6.30  -4.08c
iter:  17 12:44:32  -117.732584c -6.94  -4.21c
iter:  18 12:45:27  -117.732567c -7.12  -4.29c
iter:  19 12:46:21  -117.732547c -7.03  -4.36c
iter:  20 12:47:16  -117.732496c -7.17  -4.47c
iter:  21 12:48:10  -117.732519c -7.67c -4.64c

Converged after 21 iterations.

Dipole moment: (-4.631715, -3.336877, 0.145656) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -196.691180
Potential:      +21.971698
External:        +0.000000
XC:             +61.200689
Entropy (-ST):   -2.289124
Local:           -3.069163
--------------------------
Free energy:   -118.877081
Extrapolated:  -117.732519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29105    1.32526
  0   307     -0.27235    1.23928
  0   308     -0.24212    1.09260
  0   309     -0.22649    1.01474

  1   306     -0.25756    1.16846
  1   307     -0.22808    1.02267
  1   308     -0.22348    0.99969
  1   309     -0.17503    0.76205


Fermi level: -0.22354

No gap

Forces in eV/Ang:
  0 Pd   -0.00757   -0.00265   -0.03564
  1 Pd    0.00204    0.00147   -0.02974
  2 Pd   -0.03005    0.00200    0.01471
  3 Pd    0.01444   -0.02991    0.02049
  4 Pd   -0.05752   -0.03846    0.02812
  5 Au    0.02398    0.04357    0.02196
  6 Pd   -0.04244   -0.00351   -0.02971
  7 Pd    0.03300   -0.03024   -0.04439
  8 Pd   -0.06780    0.00112    0.04837
  9 Pd    0.00254   -0.04876   -0.04059
 10 Pd    0.00633   -0.00123   -0.03373
 11 Pd    0.00606   -0.00185   -0.01829
 12 Pd   -0.01959   -0.00142   -0.00963
 13 Pd    0.00503    0.01759    0.04063
 14 Pd    0.01949    0.01226    0.01720
 15 Pd    0.00588   -0.01862    0.02841
 16 Pd   -0.02570    0.00705   -0.01074
 17 Au    0.02007    0.03496    0.08991
 18 Pd   -0.05567   -0.00094   -0.05414
 19 Pd   -0.00346    0.07637   -0.05779
 20 Pd    0.01401   -0.01293    0.03146
 21 Pd    0.00115   -0.00178   -0.03582
 22 Pd   -0.00192   -0.00029   -0.01615
 23 Pd    0.03231   -0.00218    0.02820
 24 Au   -0.00532   -0.01005   -0.01310
 25 Pd    0.04541   -0.01913    0.00069
 26 Pd   -0.02081   -0.02914    0.01043
 27 Pd    0.02894   -0.01553    0.01326
 28 Pd   -0.01206   -0.01029   -0.01027
 29 Au    0.06052    0.00557    0.08514
 30 Pd    0.00010   -0.05502    0.02923
 31 Pd   -0.00445    0.00119   -0.01917
 32 Au   -0.00283    0.00105   -0.05352
 33 Pd    0.01062   -0.00149   -0.01656
 34 Pd   -0.00681    0.00724   -0.02532
 35 Au   -0.02695   -0.00858    0.04286
 36 Au    0.00839    0.05659    0.02648
 37 Pd    0.00940    0.01101    0.04461
 38 Pd   -0.01501    0.00329   -0.04334
 39 Pd    0.06638   -0.00609   -0.05964
 40 Au   -0.00302    0.06364    0.07270

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.027006    0.009591   10.001716    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991220    2.000184   10.018712    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987939    2.017046   11.978078    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993955   -0.010195   11.981154    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995404   -0.008018   14.014661    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.980515    1.982390   14.001281    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.968894    1.994975   16.034510    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989372   -0.010140   16.064533    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993105    0.018337   18.003152    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.973716    1.947309   18.049478    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.006225    3.998132   10.004766    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991436    6.022282   10.001848    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010962    6.005984   11.974450    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983926    4.017503   11.964917    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.984247    4.011226   13.999764    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980060    6.034597   13.996268    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994112    6.029654   16.041962    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.979697    4.024670   16.084811    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.928575    3.993716   18.059593    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.974593    6.080711   18.069703    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.997209    4.010675   19.762095    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.961452    0.009639    9.986153    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985031    2.030764    9.980367    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997015    2.002270   11.970227    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981046    0.018328   11.965892    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.988648   -0.006520   14.026576    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998942    2.004099   14.021837    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014403    1.987491   16.050754    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983514    0.015616   16.037596    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.002152    0.018758   18.138072    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002361    2.007241   18.031721    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.979650    3.996321   10.016861    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.984102    5.990809    9.885454    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.977418    6.022941   11.962729    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995653    3.995225   11.962844    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.004950    4.011337   13.997971    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.999247    6.018776   14.023285    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.992842    6.038167   16.061827    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996372    3.992572   16.072643    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.056932    3.991840   18.046655    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.001835    6.020621   18.117020    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:49:24  -118.438502  -2.47
iter:   2 12:50:16  -127.217759  -2.10  -2.29
iter:   3 12:51:07  -118.147617  -2.54  -1.78
iter:   4 12:51:59  -117.773408  -3.19  -2.51
iter:   5 12:52:54  -117.765356  -4.06  -3.03
iter:   6 12:53:48  -117.757517c -4.23  -3.08
iter:   7 12:54:41  -117.756480c -4.63  -3.21
iter:   8 12:55:37  -117.751334c -5.10  -3.24
iter:   9 12:56:31  -117.751032c -5.50  -3.50
iter:  10 12:57:23  -117.750770c -5.42  -3.59
iter:  11 12:58:17  -117.750856c -5.68  -3.75
iter:  12 12:59:48  -117.750616c -5.90  -3.76
iter:  13 13:00:39  -117.750528c -6.26  -3.90
iter:  14 13:01:31  -117.750349c -6.41  -4.09c
iter:  15 13:02:24  -117.750431c -6.35  -4.04c
iter:  16 13:03:18  -117.750265c -6.72  -4.29c
iter:  17 13:04:16  -117.750271c -7.00  -4.47c
iter:  18 13:05:13  -117.750254c -7.46c -4.56c

Converged after 18 iterations.

Dipole moment: (-4.313514, -2.456155, 0.139992) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -199.542062
Potential:      +24.353242
External:        +0.000000
XC:             +61.654284
Entropy (-ST):   -2.282407
Local:           -3.074514
--------------------------
Free energy:   -118.891457
Extrapolated:  -117.750254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29989    1.33428
  0   307     -0.28045    1.24529
  0   308     -0.25188    1.10717
  0   309     -0.23208    1.00855

  1   306     -0.26550    1.17389
  1   307     -0.23311    1.01374
  1   308     -0.23186    1.00749
  1   309     -0.18028    0.75467


Fermi level: -0.23037

No gap

Forces in eV/Ang:
  0 Pd   -0.00845    0.00214   -0.03151
  1 Pd    0.00735    0.00614    0.00528
  2 Pd    0.00691   -0.00050    0.01055
  3 Pd   -0.00265   -0.00243    0.01619
  4 Pd    0.02190    0.01539    0.01301
  5 Au   -0.01659   -0.02509    0.00886
  6 Pd   -0.02384   -0.02257   -0.01680
  7 Pd   -0.00542   -0.00100   -0.05166
  8 Pd   -0.03845    0.00866    0.01347
  9 Pd    0.00341    0.01289   -0.02822
 10 Pd    0.01111   -0.00197   -0.01840
 11 Pd    0.00414   -0.00841   -0.00352
 12 Pd    0.01306   -0.01097   -0.00612
 13 Pd   -0.00530    0.00669   -0.00790
 14 Pd   -0.00785    0.01365    0.01166
 15 Pd    0.00598   -0.00006    0.01663
 16 Pd   -0.01968    0.01447    0.00609
 17 Au   -0.00640    0.00951    0.05848
 18 Pd    0.01917    0.00833   -0.02787
 19 Pd   -0.00515   -0.00371   -0.00837
 20 Pd    0.01415   -0.00069    0.02079
 21 Pd    0.00614    0.00704   -0.02818
 22 Pd   -0.00616   -0.01147   -0.00865
 23 Pd    0.00348    0.00417   -0.00506
 24 Au    0.00426    0.01231   -0.02820
 25 Pd   -0.00214   -0.00608   -0.00721
 26 Pd   -0.01727    0.00045   -0.00476
 27 Pd    0.02887   -0.03028    0.01239
 28 Pd    0.00170    0.01043    0.00454
 29 Au    0.02201    0.01551    0.03060
 30 Pd    0.00421   -0.03074   -0.00006
 31 Pd   -0.00853   -0.00508   -0.02314
 32 Au   -0.00341    0.00206   -0.03013
 33 Pd   -0.01048   -0.02203   -0.00067
 34 Pd   -0.00766    0.00542    0.00879
 35 Au    0.02462    0.02728    0.02168
 36 Au   -0.02217   -0.02403   -0.00035
 37 Pd    0.02339    0.01451    0.01496
 38 Pd   -0.00622   -0.00187   -0.04465
 39 Pd    0.00027   -0.00113   -0.00160
 40 Au    0.00677    0.01678    0.03035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.027055    0.009845    9.996446    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991945    2.000600   10.018382    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988098    2.016906   11.979244    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993972   -0.011049   11.983307    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995938   -0.007734   14.016077    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.979650    1.981998   14.004112    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.965906    1.992660   16.031690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990664   -0.010748   16.059591    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985961    0.020148   18.006404    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.973246    1.943205   18.044912    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008553    3.997456   10.000341    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991883    6.021571    9.999067    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009972    6.005039   11.971523    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983694    4.018144   11.965342    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.984747    4.012997   14.002073    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981144    6.033306   13.999513    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990219    6.031477   16.044198    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.979887    4.026015   16.096174    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.924982    3.993928   18.056052    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.973036    6.087405   18.069141    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999583    4.010208   19.753158    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.960965    0.010541    9.980116    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984437    2.030433    9.976306    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997897    2.002589   11.970447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981425    0.017203   11.960044    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.990004   -0.008300   14.025874    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996425    2.003340   14.021309    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.017420    1.983114   16.053693    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982134    0.015385   16.040102    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.007731    0.021262   18.150685    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.003728    2.001144   18.034809    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977619    3.995223   10.013420    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.983772    5.990686    9.875521    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.978473    6.020789   11.960686    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994566    3.997457   11.961689    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.005943    4.014274   14.002475    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.996487    6.017654   14.023150    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996701    6.040930   16.067956    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995221    3.993561   16.068027    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.063195    3.990732   18.044835    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.003072    6.025839   18.127296    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 13:06:35  -118.170985  -3.12
iter:   2 13:07:31  -126.927179  -2.21  -2.37
iter:   3 13:08:25  -118.150273  -2.69  -1.78
iter:   4 13:09:16  -117.765943  -3.36  -2.46
iter:   5 13:10:06  -117.758291  -4.19  -3.16
iter:   6 13:10:58  -117.756494c -4.83  -3.40
iter:   7 13:11:52  -117.754868c -5.32  -3.45
iter:   8 13:12:46  -117.754563c -5.54  -3.71
iter:   9 13:13:42  -117.754426c -6.02  -3.82
iter:  10 13:14:38  -117.754480c -6.19  -3.92
iter:  11 13:15:32  -117.754293c -6.19  -3.96
iter:  12 13:16:28  -117.754415c -6.59  -4.17c
iter:  13 13:17:23  -117.754225c -6.85  -4.21c
iter:  14 13:18:15  -117.754219c -6.70  -4.20c
iter:  15 13:19:07  -117.754181c -7.05  -4.48c
iter:  16 13:20:01  -117.754164c -7.35  -4.58c
iter:  17 13:20:52  -117.754156c -7.49c -4.74c

Converged after 17 iterations.

Dipole moment: (-4.177184, -2.505366, 0.137054) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -200.959987
Potential:      +25.549175
External:        +0.000000
XC:             +61.883360
Entropy (-ST):   -2.280206
Local:           -3.086600
--------------------------
Free energy:   -118.894259
Extrapolated:  -117.754156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30304    1.33987
  0   307     -0.28270    1.24702
  0   308     -0.25572    1.11679
  0   309     -0.23383    1.00786

  1   306     -0.26772    1.17552
  1   307     -0.23596    1.01855
  1   308     -0.23319    1.00466
  1   309     -0.18201    0.75393


Fermi level: -0.23225

No gap

Forces in eV/Ang:
  0 Pd    0.00076    0.00289   -0.00803
  1 Pd    0.00276   -0.00174    0.01858
  2 Pd   -0.00171    0.00487    0.00143
  3 Pd   -0.00105   -0.00710   -0.00630
  4 Pd   -0.00429   -0.00469   -0.00928
  5 Au    0.00716    0.00364    0.00213
  6 Pd   -0.01540   -0.00549   -0.00425
  7 Pd   -0.00519   -0.00666   -0.00014
  8 Pd    0.00664    0.00705    0.00380
  9 Pd    0.00268    0.00241   -0.01377
 10 Pd   -0.00216   -0.00308    0.00316
 11 Pd    0.00395   -0.00066    0.01187
 12 Pd    0.01452   -0.00326    0.00505
 13 Pd   -0.00128    0.00104    0.00217
 14 Pd   -0.00500    0.00623    0.00715
 15 Pd   -0.00179   -0.00137    0.01016
 16 Pd   -0.01032    0.01068   -0.00043
 17 Au   -0.00061    0.00513    0.00091
 18 Pd    0.00846    0.00567   -0.01251
 19 Pd    0.00088    0.00642   -0.00179
 20 Pd    0.00702   -0.00025    0.01803
 21 Pd    0.00078    0.00168   -0.00036
 22 Pd   -0.00083   -0.00169    0.01138
 23 Pd   -0.00285    0.00650   -0.00222
 24 Au    0.00590    0.00843   -0.00587
 25 Pd   -0.00343   -0.00054   -0.01340
 26 Pd   -0.00473   -0.00328   -0.01890
 27 Pd    0.00903   -0.01475   -0.00068
 28 Pd    0.00200   -0.00370   -0.01520
 29 Au   -0.01826    0.00465    0.00725
 30 Pd    0.00683    0.01220   -0.00536
 31 Pd    0.00112   -0.00184   -0.00985
 32 Au   -0.00340   -0.00601   -0.00272
 33 Pd   -0.01685   -0.00712   -0.00891
 34 Pd    0.00357   -0.00984   -0.00576
 35 Au   -0.01369   -0.00602    0.00960
 36 Au    0.01008    0.00954   -0.01290
 37 Pd    0.00675    0.01641    0.01458
 38 Pd    0.00740   -0.00778    0.00506
 39 Pd    0.00834    0.00139    0.01001
 40 Au    0.00318   -0.01888    0.01370

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.312    18.312   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.966    96.966   1.2% |
Hamiltonian:                                14.153     0.062   0.0% |
 Atomic:                                     2.425     1.276   0.0% |
  XC Correction:                             1.149     1.149   0.0% |
 Calculate atomic Hamiltonians:              7.318     7.318   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 4.300     4.300   0.1% |
LCAO initialization:                        79.465     0.500   0.0% |
 LCAO eigensolver:                           8.332     0.004   0.0% |
  Calculate projections:                     0.069     0.069   0.0% |
  DenseAtomicCorrection:                     0.062     0.062   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.874     0.874   0.0% |
  Potential matrix:                          7.240     7.240   0.1% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                              69.009    69.009   0.9% |
 Set positions (LCAO WFS):                   1.623     0.380   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.867     0.867   0.0% |
  ST tci:                                    0.289     0.289   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                0.703     0.703   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                7537.971   237.061   3.0% ||
 Davidson:                                6437.873  1379.928  17.7% |------|
  Apply H:                                 589.723   578.403   7.4% |--|
   HMM T:                                   11.320    11.320   0.1% |
  Subspace diag:                          1082.567     0.041   0.0% |
   calc_h_matrix:                          736.471   175.453   2.3% ||
    Apply H:                               561.018   549.334   7.1% |--|
     HMM T:                                 11.684    11.684   0.1% |
   diagonalize:                             65.057    65.057   0.8% |
   rotate_psi:                             280.998   280.998   3.6% ||
  calc. matrices:                         2261.601  1136.960  14.6% |-----|
   Apply H:                               1124.642  1102.406  14.2% |-----|
    HMM T:                                  22.235    22.235   0.3% |
  diagonalize:                             589.694   589.694   7.6% |--|
  rotate_psi:                              534.360   534.360   6.9% |--|
 Density:                                  520.508     0.008   0.0% |
  Atomic density matrices:                   1.950     1.950   0.0% |
  Mix:                                     205.170   205.170   2.6% ||
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                          313.239   313.231   4.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              318.572     1.646   0.0% |
  Atomic:                                   55.380    29.973   0.4% |
   XC Correction:                           25.408    25.408   0.3% |
  Calculate atomic Hamiltonians:           163.002   163.002   2.1% ||
  Communicate:                               0.080     0.080   0.0% |
  Poisson:                                   1.144     1.144   0.0% |
  XC 3D grid:                               97.319    97.319   1.2% |
 Orthonormalize:                            23.956     0.003   0.0% |
  calc_s_matrix:                             3.783     3.783   0.0% |
  inverse-cholesky:                          0.534     0.534   0.0% |
  projections:                              13.433    13.433   0.2% |
  rotate_psi_s:                              6.203     6.203   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      43.006    43.006   0.6% |
-------------------------------------------------------------------
Total:                                              7790.606 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 13:21:10 2023
