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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 10:29:10 2023
Arch:   x86_64
Pid:    80194
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: 182.55 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      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Au     Au Au     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:31:36  -150.883327
iter:   2 10:32:22  -147.152667  -1.30  -1.21
iter:   3 10:33:09  -156.660160  -1.47  -1.24
iter:   4 10:34:00  -134.983942  -1.45  -1.21
iter:   5 10:34:44  -126.633634  -0.70  -1.33
iter:   6 10:35:34  -120.772673  -1.72  -1.65
iter:   7 10:36:27  -119.231792  -2.16  -1.78
iter:   8 10:37:15  -119.655268  -1.99  -1.84
iter:   9 10:38:06  -117.992771  -2.52  -1.91
iter:  10 10:39:00  -117.512911  -2.71  -1.98
iter:  11 10:39:47  -117.286559  -2.67  -2.07
iter:  12 10:40:41  -117.040834  -2.90  -2.18
iter:  13 10:41:33  -116.914851  -3.11  -2.34
iter:  14 10:42:21  -116.884212c -3.44  -2.53
iter:  15 10:43:14  -117.076036c -3.55  -2.66
iter:  16 10:44:06  -116.833675c -3.83  -2.45
iter:  17 10:44:53  -116.822713c -4.14  -2.91
iter:  18 10:45:45  -116.820422c -4.47  -3.09
iter:  19 10:46:38  -116.820574c -4.78  -3.12
iter:  20 10:47:25  -116.818387c -4.70  -3.19
iter:  21 10:48:18  -116.817772c -5.25  -3.50
iter:  22 10:49:11  -116.816833c -5.63  -3.71
iter:  23 10:49:57  -116.818007c -6.01  -3.64
iter:  24 10:50:49  -116.817277c -6.13  -3.70
iter:  25 10:51:41  -116.817147c -6.42  -3.85
iter:  26 10:52:30  -116.817027c -6.44  -3.93
iter:  27 10:53:22  -116.817118c -6.72  -4.02c
iter:  28 10:54:15  -116.817226c -6.69  -4.15c
iter:  29 10:55:02  -116.817077c -7.17  -4.36c
iter:  30 10:55:54  -116.817257c -7.34  -4.47c
iter:  31 10:56:46  -116.817094c -7.45c -4.56c

Converged after 31 iterations.

Dipole moment: (-3.209102, 0.016326, 0.056381) |e|*Ang

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

Kinetic:       -179.306396
Potential:      +11.435347
External:        +0.000000
XC:             +55.003341
Entropy (-ST):   -2.136099
Local:           -2.881337
--------------------------
Free energy:   -117.885144
Extrapolated:  -116.817094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34156    1.44740
  0   304     -0.31200    1.32180
  0   305     -0.28168    1.18004
  0   306     -0.23933    0.97027

  1   303     -0.33350    1.41456
  1   304     -0.31745    1.34599
  1   305     -0.27471    1.14611
  1   306     -0.22943    0.92093


Fermi level: -0.24527

No gap

Forces in eV/Ang:
  0 Pd    0.08544    0.03449    0.06499
  1 Pd   -0.12474   -0.00049    0.05848
  2 Pd    0.15266    0.00032   -0.19778
  3 Pd   -0.11450    0.10786   -0.32717
  4 Pd   -0.13225    0.00666    0.15328
  5 Au   -0.35973   -0.16383    0.16703
  6 Pd   -0.02904   -0.04571    0.30097
  7 Pd    0.00274   -0.00236    0.46173
  8 Pd   -0.02323    0.01011   -0.26309
  9 Pd   -0.00175   -0.13491    0.01504
 10 Pd    0.07422   -0.03949    0.05453
 11 Pd    0.00868    0.00276   -0.04879
 12 Au   -0.14709   -0.00285   -0.28711
 13 Pd   -0.24249   -0.10871   -0.48889
 14 Pd   -0.12718    0.00426    0.13442
 15 Au   -0.18405    0.16173    0.32896
 16 Pd   -0.13242    0.04076    0.21257
 17 Pd   -0.11006    0.00645    0.39263
 18 Pd   -0.15142   -0.00428   -0.04370
 19 Pd    0.00185    0.14836   -0.01767
 20 Au   -0.00153   -0.00954   -0.57888
 21 Pd   -0.07127   -0.09234   -0.06711
 22 Au    0.17695    0.00710   -0.50889
 23 Au   -0.20814   -0.16609   -0.47114
 24 Pd    0.11470   -0.16286   -0.11446
 25 Pd    0.13663   -0.14426    0.28866
 26 Au    0.35790   -0.17493    0.19026
 27 Pd    0.03732   -0.14670    0.47383
 28 Pd   -0.00810   -0.11982    0.19235
 29 Pd    0.02218   -0.00215   -0.24230
 30 Pd    0.00423   -0.01209   -0.20461
 31 Pd   -0.07548    0.08934   -0.10179
 32 Pd   -0.00710   -0.00319   -0.02538
 33 Au    0.15326    0.16598   -0.48523
 34 Pd    0.24528    0.16700   -0.22668
 35 Au    0.16879    0.18212    0.35899
 36 Pd    0.12623    0.12203    0.28898
 37 Pd    0.13328    0.14692    0.35923
 38 Pd    0.11233    0.11347    0.47168
 39 Pd    0.14589    0.00308   -0.02406
 40 Pd    0.00222    0.01546   -0.23930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996754    0.003449   10.006499    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981182    2.005398   10.005848    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003476    2.005479   11.985669    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982207    0.010786   11.972731    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974984    0.000666   14.026223    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.957683    1.989064   14.027598    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985305    2.000877   16.046439    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993931   -0.000236   16.062515    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985886    0.001011   17.995481    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993482    1.991956   18.023294    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995631    4.006946   10.005453    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994525    6.016619    9.995121    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.973500    6.016057   11.976737    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969407    4.000024   11.956559    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975491    4.011321   14.024337    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975251    6.032515   14.043791    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974967    6.020418   16.037599    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982651    4.011540   16.055605    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973067    4.010467   18.017419    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993842    6.031178   18.020022    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993504    4.009941   19.969349    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991977   -0.009234    9.993289    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.000457    2.006158    9.949111    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.978289    1.988838   11.958334    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994232   -0.016286   11.994001    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012767   -0.014426   14.039761    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.018551    1.987954   14.029921    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002836    1.990777   16.063726    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981952   -0.011982   16.035578    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001322   -0.000215   17.997560    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983184    2.004239   18.001328    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991556    4.019829    9.989821    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982051    6.016023    9.997462    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.014430    6.032941   11.956924    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.007289    4.027595   11.982779    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.015982    4.029107   14.046794    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995385    6.028545   14.039793    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012432    6.031034   16.052265    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993995    4.022242   16.063510    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013693    4.011203   18.019384    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982984    6.017888   17.997860    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:58:38  -140.834527  -1.17
iter:   2 10:59:32  -254.189575  -0.49  -1.53
iter:   3 11:00:27  -126.856407  -1.28  -1.12
iter:   4 11:01:17  -118.548363  -1.83  -1.88
iter:   5 11:02:11  -117.769384  -2.68  -2.15
iter:   6 11:03:06  -117.893052  -2.64  -2.26
iter:   7 11:03:54  -117.190299  -3.10  -2.20
iter:   8 11:04:48  -117.132018  -3.26  -2.56
iter:   9 11:05:43  -117.073466c -3.88  -2.65
iter:  10 11:06:34  -117.068801c -3.92  -2.85
iter:  11 11:07:27  -117.061964c -4.56  -2.97
iter:  12 11:08:22  -117.072220c -4.60  -3.08
iter:  13 11:09:16  -117.064438c -4.48  -3.04
iter:  14 11:10:09  -117.058878c -5.02  -3.05
iter:  15 11:11:03  -117.057782c -5.08  -3.36
iter:  16 11:11:59  -117.057607c -5.11  -3.41
iter:  17 11:12:49  -117.057903c -5.24  -3.57
iter:  18 11:13:42  -117.057257c -5.65  -3.66
iter:  19 11:14:35  -117.058547c -5.75  -3.74
iter:  20 11:15:20  -117.056157c -5.59  -3.68
iter:  21 11:16:13  -117.056878c -6.32  -3.89
iter:  22 11:17:10  -117.056614c -6.64  -4.17c
iter:  23 11:18:04  -117.056550c -6.71  -4.28c
iter:  24 11:18:56  -117.056689c -6.91  -4.37c
iter:  25 11:19:53  -117.056665c -7.00  -4.54c
iter:  26 11:20:50  -117.056886c -7.27  -4.51c
iter:  27 11:21:42  -117.056653c -7.52c -4.65c

Converged after 27 iterations.

Dipole moment: (-1.625602, 1.702880, 0.063630) |e|*Ang

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

Kinetic:       -183.030864
Potential:      +14.608009
External:        +0.000000
XC:             +55.316830
Entropy (-ST):   -2.159687
Local:           -2.870784
--------------------------
Free energy:   -118.136496
Extrapolated:  -117.056653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32757    1.39133
  0   304     -0.30086    1.27273
  0   305     -0.28226    1.18468
  0   306     -0.23757    0.96340

  1   303     -0.32626    1.38577
  1   304     -0.31415    1.33309
  1   305     -0.27618    1.15517
  1   306     -0.23316    0.94138


Fermi level: -0.24489

No gap

Forces in eV/Ang:
  0 Pd    0.02675    0.02163   -0.09577
  1 Pd   -0.11140   -0.01502   -0.19404
  2 Pd   -0.08067   -0.01573   -0.06206
  3 Pd   -0.04959   -0.09430    0.02354
  4 Pd   -0.00438   -0.09873    0.05953
  5 Au    0.11146    0.03296    0.08426
  6 Pd    0.00668    0.00185    0.18091
  7 Pd   -0.01127    0.01169    0.15464
  8 Pd   -0.05628   -0.00168   -0.02607
  9 Pd   -0.01988   -0.11465    0.08689
 10 Pd    0.01414   -0.02524   -0.15771
 11 Pd   -0.02981    0.01361   -0.13508
 12 Au    0.10186    0.03023    0.06709
 13 Pd    0.05228    0.06940    0.06124
 14 Pd   -0.01583    0.07107    0.07352
 15 Au    0.01130   -0.00322   -0.04448
 16 Pd   -0.00063    0.00242    0.11633
 17 Pd   -0.01010   -0.01076    0.15137
 18 Pd   -0.11072    0.00637    0.06527
 19 Pd   -0.01660    0.11506    0.04092
 20 Au   -0.00526   -0.00267   -0.38009
 21 Pd    0.00097   -0.01129   -0.23088
 22 Au    0.06072   -0.00417   -0.28480
 23 Au    0.13852    0.07352    0.13318
 24 Pd    0.01754    0.11861   -0.05166
 25 Pd   -0.00026    0.02396    0.04259
 26 Au   -0.12319    0.05573   -0.05609
 27 Pd   -0.00512    0.01889    0.02931
 28 Pd    0.01847   -0.00240    0.08402
 29 Pd    0.05290   -0.01278    0.03635
 30 Pd    0.02417   -0.04768    0.00014
 31 Pd    0.00075    0.01209   -0.13264
 32 Pd    0.03882    0.00494   -0.23119
 33 Au   -0.10694   -0.06560    0.15563
 34 Pd   -0.06943   -0.12922    0.00027
 35 Au   -0.00861   -0.07454   -0.02804
 36 Pd    0.03035    0.00260    0.07809
 37 Pd   -0.02426    0.00193    0.14356
 38 Pd    0.02501   -0.02518    0.13250
 39 Pd    0.11598    0.01419    0.03064
 40 Pd    0.02061    0.05188    0.04180

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001618    0.006591    9.997567    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.966209    2.003753    9.986074    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998191    2.003774   11.974393    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.974192    0.002994   11.967808    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971482   -0.009924   14.036207    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.961582    1.988903   14.040586    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985367    2.000032   16.073006    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992768    0.000981   16.089902    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979232    0.001060   17.986626    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991279    1.976396   18.033091    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998867    4.003297    9.989541    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991480    6.018162    9.979308    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.981218    6.019280   11.977469    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969548    4.005088   11.952038    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970859    4.019151   14.035411    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.972271    6.035865   14.046477    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971869    6.021614   16.055118    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979034    4.010518   16.081055    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.957556    4.011061   18.023521    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992078    6.047090   18.024070    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992897    4.009432   19.914753    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990453   -0.012575    9.966634    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.011111    2.005866    9.906484    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.988599    1.993038   11.962047    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.998764   -0.007107   11.985763    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.015864   -0.015119   14.050998    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.013334    1.990016   14.028171    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003132    1.989476   16.077754    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983776   -0.014983   16.049119    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007585   -0.001655   17.995972    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985911    1.998774   17.996663    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.989911    4.023188    9.973060    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.986113    6.016487    9.971728    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.006301    6.029600   11.962758    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.005346    4.017355   11.977623    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.018907    4.025162   14.051955    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.001574    6.031619   14.054899    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012841    6.034605   16.076103    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.999286    4.022098   16.088716    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.029648    4.012818   18.022167    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985277    6.023886   17.996933    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:23:04  -132.604462  -1.70
iter:   2 11:23:55  -219.988239  -0.74  -1.63
iter:   3 11:24:50  -124.654109  -1.45  -1.20
iter:   4 11:25:45  -117.759991  -1.99  -1.93
iter:   5 11:26:35  -117.393170  -2.92  -2.39
iter:   6 11:27:30  -117.391822  -3.25  -2.51
iter:   7 11:28:25  -117.175794c -3.44  -2.45
iter:   8 11:29:15  -117.169202c -3.70  -2.81
iter:   9 11:30:09  -117.140007c -4.19  -2.79
iter:  10 11:31:04  -117.132965c -4.25  -3.00
iter:  11 11:31:58  -117.125755c -4.84  -3.14
iter:  12 11:32:48  -117.130891c -5.13  -3.36
iter:  13 11:33:44  -117.123842c -5.02  -3.28
iter:  14 11:34:38  -117.124564c -5.50  -3.58
iter:  15 11:35:27  -117.122921c -5.65  -3.75
iter:  16 11:36:23  -117.122599c -5.84  -3.50
iter:  17 11:37:17  -117.123026c -5.89  -3.77
iter:  18 11:38:06  -117.122774c -6.33  -4.14c
iter:  19 11:39:00  -117.123485c -6.40  -4.06c
iter:  20 11:39:55  -117.123169c -6.73  -4.21c
iter:  21 11:40:50  -117.123314c -7.07  -4.44c
iter:  22 11:41:40  -117.123054c -7.17  -4.49c
iter:  23 11:42:35  -117.123197c -7.42c -4.58c

Converged after 23 iterations.

Dipole moment: (-1.065970, 2.324778, 0.063940) |e|*Ang

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

Kinetic:       -187.464627
Potential:      +18.290080
External:        +0.000000
XC:             +56.015659
Entropy (-ST):   -2.161820
Local:           -2.883399
--------------------------
Free energy:   -118.204107
Extrapolated:  -117.123197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32783    1.38056
  0   304     -0.30294    1.26943
  0   305     -0.28239    1.17176
  0   306     -0.23903    0.95672

  1   303     -0.32514    1.36897
  1   304     -0.31340    1.31722
  1   305     -0.27976    1.15900
  1   306     -0.23747    0.94892


Fermi level: -0.24769

No gap

Forces in eV/Ang:
  0 Pd   -0.00285   -0.02080   -0.10187
  1 Pd    0.00775   -0.00989   -0.07216
  2 Pd   -0.02207    0.01477    0.03066
  3 Pd    0.06299    0.04271    0.03496
  4 Pd    0.01597    0.04272    0.05474
  5 Au    0.01304    0.01730    0.01922
  6 Pd    0.00262    0.01752   -0.03872
  7 Pd    0.00077   -0.00052   -0.04469
  8 Pd   -0.05637   -0.01480    0.12023
  9 Pd    0.00713   -0.10455    0.07701
 10 Pd   -0.00325    0.02657   -0.09336
 11 Pd   -0.01181    0.00379   -0.10412
 12 Au   -0.05282   -0.04282   -0.00967
 13 Pd    0.04383   -0.02259    0.06325
 14 Pd    0.01500   -0.01543    0.05020
 15 Au    0.07020   -0.04317    0.06953
 16 Pd    0.06751   -0.02622    0.03501
 17 Pd    0.02638    0.01421    0.05757
 18 Pd   -0.09011    0.01764    0.08602
 19 Pd   -0.02116    0.09171    0.05274
 20 Au    0.00027    0.00677   -0.14807
 21 Pd    0.00873    0.02071   -0.07304
 22 Au   -0.02813   -0.00367   -0.16744
 23 Au    0.00623   -0.01327   -0.05622
 24 Pd   -0.04445    0.02260   -0.08109
 25 Pd   -0.02437    0.00699    0.00868
 26 Au   -0.00214    0.02648    0.04904
 27 Pd   -0.00708    0.04770   -0.03435
 28 Pd   -0.00095    0.05856   -0.03436
 29 Pd    0.05630    0.01088    0.13946
 30 Pd   -0.00584   -0.05315    0.10528
 31 Pd    0.01086   -0.01746   -0.06172
 32 Pd    0.01955    0.00036   -0.06436
 33 Au    0.03495   -0.00120    0.04804
 34 Pd   -0.02917   -0.01445   -0.05028
 35 Au   -0.03396    0.01294    0.05099
 36 Pd   -0.04641   -0.03889   -0.00639
 37 Pd   -0.06127   -0.06445   -0.03023
 38 Pd   -0.03195   -0.04166   -0.05248
 39 Pd    0.09694   -0.00184    0.03289
 40 Pd    0.01729    0.04783    0.15472

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

Positions:
   0 Pd     3.003935    0.005439    9.980994    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960022    2.001767    9.968837    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994288    2.005005   11.972182    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.978228    0.006196   11.967795    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971089   -0.008673   14.048737    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.962110    1.989827   14.049813    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985510    2.001623   16.081327    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992406    0.001401   16.099035    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968887   -0.000783   17.996663    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991284    1.955155   18.047388    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000367    4.004955    9.971098    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988731    6.019323    9.958690    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.976353    6.014981   11.974266    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.973466    4.003383   11.954643    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.969908    4.020417   14.047652    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978805    6.032856   14.059280    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978404    6.018990   16.068658    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980131    4.012007   16.102258    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.938101    4.013589   18.037004    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988583    6.066899   18.032535    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992668    4.010035   19.868100    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990409   -0.011969    9.945438    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.013233    2.005319    9.862815    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.992084    1.991748   11.952543    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995712   -0.001593   11.970804    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.015020   -0.015616   14.059063    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.013673    1.992984   14.035359    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002618    1.994049   16.082779    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984347   -0.009484   16.051745    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.017749   -0.000844   18.011718    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.986312    1.989433   18.006939    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.990062    4.022992    9.957197    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990311    6.016703    9.952380    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.008698    6.029347   11.967704    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.002623    4.012502   11.967114    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.016985    4.026639   14.063591    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999046    6.028747   14.062599    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006013    6.028782   16.084856    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998171    4.017458   16.095997    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.050141    4.013272   18.027452    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.988515    6.032777   18.014980    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:43:56  -123.544779  -1.96
iter:   2 11:44:50  -172.319484  -1.17  -1.83
iter:   3 11:45:41  -121.595944  -1.82  -1.36
iter:   4 11:46:35  -117.411744  -2.26  -2.01
iter:   5 11:47:32  -117.271264  -3.28  -2.53
iter:   6 11:48:28  -117.281746c -3.57  -2.66
iter:   7 11:49:19  -117.183562c -3.87  -2.61
iter:   8 11:50:15  -117.181170c -4.02  -2.96
iter:   9 11:51:13  -117.168535c -4.47  -2.98
iter:  10 11:52:07  -117.164119c -4.80  -3.17
iter:  11 11:53:00  -117.160773c -5.02  -3.31
iter:  12 11:53:56  -117.159462c -5.17  -3.58
iter:  13 11:54:52  -117.164430c -5.49  -3.54
iter:  14 11:55:43  -117.158920c -5.68  -3.47
iter:  15 11:56:38  -117.158940c -5.94  -3.70
iter:  16 11:57:34  -117.159065c -6.29  -3.89
iter:  17 11:58:31  -117.159408c -6.38  -4.07c
iter:  18 11:59:23  -117.159495c -6.66  -4.19c
iter:  19 12:00:21  -117.158910c -6.60  -4.29c
iter:  20 12:01:18  -117.159472c -6.84  -4.22c
iter:  21 12:02:12  -117.159220c -7.31  -4.40c
iter:  22 12:03:04  -117.159197c -7.37  -4.65c
iter:  23 12:03:59  -117.159214c -7.67c -4.82c

Converged after 23 iterations.

Dipole moment: (-0.781549, 1.681453, 0.061708) |e|*Ang

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

Kinetic:       -193.394015
Potential:      +23.221352
External:        +0.000000
XC:             +56.993979
Entropy (-ST):   -2.158781
Local:           -2.901139
--------------------------
Free energy:   -118.238605
Extrapolated:  -117.159214

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33343    1.37591
  0   304     -0.31257    1.28303
  0   305     -0.28680    1.16070
  0   306     -0.24438    0.95006

  1   303     -0.33418    1.37911
  1   304     -0.30793    1.26155
  1   305     -0.28736    1.16343
  1   306     -0.24580    0.95715


Fermi level: -0.25438

No gap

Forces in eV/Ang:
  0 Pd   -0.00100   -0.02223   -0.03147
  1 Pd    0.02759    0.00438   -0.00225
  2 Pd   -0.01433    0.00819   -0.00085
  3 Pd    0.01857    0.00198    0.01425
  4 Pd    0.01610    0.00015   -0.03327
  5 Au    0.00936    0.02517   -0.03019
  6 Pd    0.02221    0.02059   -0.01586
  7 Pd    0.01769    0.01767   -0.05299
  8 Pd   -0.03349    0.00174    0.11338
  9 Pd    0.00660   -0.08323    0.00405
 10 Pd    0.00603    0.01553   -0.02498
 11 Pd    0.01349   -0.00199    0.00670
 12 Au    0.00092    0.00267    0.01169
 13 Pd    0.01451   -0.01162    0.01193
 14 Pd    0.02753   -0.00543   -0.00417
 15 Au   -0.02109   -0.01461   -0.01800
 16 Pd   -0.00372   -0.01257   -0.00375
 17 Pd    0.00491   -0.02370    0.07080
 18 Pd   -0.07771   -0.00467    0.02483
 19 Pd    0.00174    0.07372    0.03536
 20 Au    0.01524    0.01308    0.05011
 21 Pd   -0.00105   -0.00429   -0.00263
 22 Au   -0.02386    0.00347   -0.04749
 23 Au    0.00127    0.00070   -0.05673
 24 Pd   -0.01175    0.00900   -0.04033
 25 Pd   -0.00146    0.02660   -0.02764
 26 Au   -0.01688    0.00645   -0.03099
 27 Pd   -0.02034    0.00083   -0.00013
 28 Pd   -0.02661   -0.01271   -0.02406
 29 Pd    0.03671    0.00299    0.08564
 30 Pd   -0.00857   -0.03071    0.10306
 31 Pd   -0.00119   -0.00136   -0.00537
 32 Pd   -0.01460   -0.00156    0.00115
 33 Au    0.02326    0.01021   -0.06222
 34 Pd   -0.02091   -0.01787   -0.04374
 35 Au   -0.01554   -0.03047   -0.02621
 36 Pd   -0.01072   -0.00814   -0.03033
 37 Pd    0.01950    0.00316    0.01326
 38 Pd   -0.01033    0.01369   -0.04551
 39 Pd    0.06839   -0.00475    0.02152
 40 Pd   -0.00878    0.02976    0.08563

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

Positions:
   0 Pd     3.005123    0.002642    9.971472    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960007    2.001624    9.961600    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990862    2.006186   11.969819    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980558    0.006383   11.968687    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972524   -0.009704   14.049008    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.963607    1.993204   14.050052    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988468    2.004601   16.085146    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994510    0.004008   16.098419    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.960899   -0.001008   18.012837    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991871    1.936492   18.052888    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002053    4.006922    9.961037    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989428    6.019561    9.952173    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.976072    6.014649   11.974779    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976152    4.001947   11.955776    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972573    4.021046   14.051829    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.977099    6.030757   14.060886    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.979043    6.016849   16.074148    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980474    4.009121   16.120828    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.920618    4.013691   18.044505    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987689    6.083993   18.039905    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994549    4.011848   19.855029    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989983   -0.012918    9.936103    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.012193    2.005608    9.839203    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.994264    1.991878   11.942555    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994084    0.002036   11.960420    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.015161   -0.012463   14.059243    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.011230    1.994681   14.033074    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999868    1.995006   16.086391    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981194   -0.010277   16.051201    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.026067   -0.000429   18.026648    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985639    1.982238   18.022413    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.989647    4.023295    9.950119    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.989975    6.016609    9.944186    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.011505    6.030380   11.960960    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999163    4.007732   11.957699    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.014994    4.022660   14.064164    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997918    6.027463   14.062834    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007042    6.028330   16.092355    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997325    4.018185   16.095625    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.066707    4.012972   18.032000    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.988484    6.039803   18.030588    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:05:19  -117.915992  -2.43
iter:   2 12:06:15  -119.631261  -2.37  -2.26
iter:   3 12:07:06  -118.724140  -2.59  -2.02
iter:   4 12:08:01  -117.203795  -3.43  -2.16
iter:   5 12:08:57  -117.182792  -4.06  -3.01
iter:   6 12:09:53  -117.182065c -4.62  -3.14
iter:   7 12:10:40  -117.175985c -4.85  -3.21
iter:   8 12:11:33  -117.175674c -4.86  -3.39
iter:   9 12:12:26  -117.173527c -5.40  -3.51
iter:  10 12:13:16  -117.174837c -5.61  -3.60
iter:  11 12:14:12  -117.173702c -5.83  -3.71
iter:  12 12:15:06  -117.173534c -5.96  -3.85
iter:  13 12:15:57  -117.173709c -6.16  -3.93
iter:  14 12:16:52  -117.173527c -6.39  -4.09c
iter:  15 12:17:45  -117.173934c -6.32  -4.16c
iter:  16 12:18:41  -117.173468c -6.80  -4.18c
iter:  17 12:19:31  -117.173691c -6.99  -4.33c
iter:  18 12:20:26  -117.173613c -7.47c -4.37c

Converged after 18 iterations.

Dipole moment: (-0.665071, 1.484739, 0.057407) |e|*Ang

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

Kinetic:       -197.355977
Potential:      +26.490909
External:        +0.000000
XC:             +57.695686
Entropy (-ST):   -2.154773
Local:           -2.926844
--------------------------
Free energy:   -118.251000
Extrapolated:  -117.173613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33982    1.37537
  0   304     -0.32101    1.29187
  0   305     -0.29247    1.15661
  0   306     -0.25004    0.94582

  1   303     -0.34336    1.39046
  1   304     -0.31076    1.24432
  1   305     -0.29475    1.16774
  1   306     -0.25338    0.96249


Fermi level: -0.26089

No gap

Forces in eV/Ang:
  0 Pd    0.00556   -0.01664    0.00945
  1 Pd    0.01791    0.00330    0.02410
  2 Pd    0.00529    0.00126   -0.02305
  3 Pd    0.00037    0.00295   -0.00773
  4 Pd   -0.00717    0.01935   -0.03105
  5 Au   -0.00609    0.01155   -0.03711
  6 Pd   -0.02494   -0.02010   -0.00182
  7 Pd   -0.00200   -0.01151   -0.03019
  8 Pd   -0.01186    0.00699    0.04245
  9 Pd    0.00321   -0.00948    0.02615
 10 Pd    0.01069    0.01616    0.01813
 11 Pd    0.00504   -0.00520    0.03575
 12 Au   -0.01136   -0.00590   -0.01793
 13 Pd   -0.00688    0.00338   -0.01797
 14 Pd    0.00514   -0.01216   -0.02595
 15 Au    0.02230   -0.01855   -0.00429
 16 Pd   -0.01332    0.01984    0.00778
 17 Pd    0.01259    0.00843    0.04334
 18 Pd   -0.01196   -0.00768    0.02769
 19 Pd    0.00408    0.01917    0.02197
 20 Au    0.01228    0.00181    0.04144
 21 Pd   -0.01088   -0.00462    0.00732
 22 Au   -0.00621    0.00154   -0.00016
 23 Au   -0.01156   -0.00790   -0.03829
 24 Pd    0.01140   -0.00770   -0.01306
 25 Pd   -0.00558   -0.00361   -0.04448
 26 Au    0.01266   -0.01001   -0.01344
 27 Pd    0.01756   -0.01308    0.02184
 28 Pd    0.00860    0.00521   -0.00160
 29 Pd    0.01153    0.00351    0.04247
 30 Pd   -0.00447   -0.01067    0.03950
 31 Pd   -0.01268    0.00515   -0.00395
 32 Pd   -0.00020   -0.00418    0.02159
 33 Au    0.00630    0.00096   -0.02138
 34 Pd    0.01240    0.01374   -0.01986
 35 Au   -0.01659    0.01878   -0.02604
 36 Pd   -0.01435   -0.00484   -0.04966
 37 Pd    0.00455    0.00818   -0.00807
 38 Pd   -0.00767    0.00102   -0.02545
 39 Pd    0.01004   -0.00766    0.03310
 40 Pd   -0.00590    0.00950    0.03999

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

Positions:
   0 Pd     3.006240   -0.000075    9.969646    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.961697    2.001903    9.961671    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990166    2.006562   11.966071    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981032    0.006307   11.968223    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971989   -0.007952   14.045515    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.963978    1.995760   14.045835    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986009    2.002778   16.086696    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994677    0.003206   16.095073    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.957060   -0.000210   18.022254    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992319    1.930050   18.058214    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003873    4.009379    9.959855    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990030    6.019038    9.954221    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.975079    6.013897   11.973062    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976380    4.002441   11.954393    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973833    4.020017   14.049979    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979850    6.027718   14.060500    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977672    6.018841   16.077132    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982205    4.009498   16.131628    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.914195    4.012807   18.050406    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987857    6.091283   18.044811    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996534    4.012505   19.854888    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.988534   -0.013724    9.933351    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.011396    2.005837    9.831766    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.994190    1.991354   11.936124    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995137    0.002700   11.955869    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014378   -0.011988   14.053756    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.011437    1.994237   14.030533    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001424    1.993816   16.089986    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981674   -0.009637   16.051231    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.029920    0.000067   18.036187    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985038    1.978792   18.031393    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987975    4.024032    9.947065    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990149    6.016081    9.943535    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.012363    6.030300   11.957830    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999393    4.007532   11.952914    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.012220    4.023674   14.060791    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995849    6.026432   14.056871    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007540    6.029094   16.093739    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996185    4.018205   16.092792    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.072720    4.011998   18.037574    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987880    6.043072   18.040033    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:21:46  -118.378954  -2.88
iter:   2 12:22:40  -138.691401  -1.70  -2.13
iter:   3 12:23:28  -119.046911  -2.28  -1.59
iter:   4 12:24:23  -117.310032  -2.80  -2.17
iter:   5 12:25:11  -117.189522  -3.58  -2.73
iter:   6 12:25:58  -117.207503c -4.46  -3.17
iter:   7 12:26:52  -117.185855c -4.90  -3.06
iter:   8 12:27:45  -117.178972c -4.83  -3.36
iter:   9 12:28:34  -117.178257c -5.38  -3.42
iter:  10 12:29:28  -117.178328c -5.73  -3.69
iter:  11 12:30:23  -117.178181c -6.12  -3.85
iter:  12 12:31:14  -117.178881c -5.97  -3.94
iter:  13 12:32:06  -117.178405c -6.46  -4.05c
iter:  14 12:32:58  -117.178649c -6.72  -4.24c
iter:  15 12:33:53  -117.178242c -6.67  -4.14c
iter:  16 12:34:42  -117.178189c -7.08  -4.49c
iter:  17 12:35:36  -117.178127c -7.37  -4.61c
iter:  18 12:36:30  -117.178019c -7.48c -4.71c

Converged after 18 iterations.

Dipole moment: (-0.630451, 1.463030, 0.056626) |e|*Ang

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

Kinetic:       -199.234998
Potential:      +28.053539
External:        +0.000000
XC:             +57.997696
Entropy (-ST):   -2.154107
Local:           -2.917202
--------------------------
Free energy:   -118.255072
Extrapolated:  -117.178019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34150    1.37583
  0   304     -0.32292    1.29342
  0   305     -0.29462    1.15943
  0   306     -0.25140    0.94474

  1   303     -0.34603    1.39511
  1   304     -0.31262    1.24566
  1   305     -0.29697    1.17086
  1   306     -0.25600    0.96772


Fermi level: -0.26246

No gap

Forces in eV/Ang:
  0 Pd    0.00334   -0.00027   -0.00299
  1 Pd    0.00229    0.00072    0.00453
  2 Pd    0.00361    0.00100   -0.02702
  3 Pd   -0.00772    0.00225   -0.01040
  4 Pd    0.00323   -0.00080   -0.02028
  5 Au   -0.00922    0.00389    0.00212
  6 Pd   -0.00144   -0.00736    0.00340
  7 Pd   -0.00264    0.00463   -0.00135
  8 Pd    0.00241    0.00597    0.01258
  9 Pd   -0.00242   -0.00047    0.00975
 10 Pd    0.00343   -0.00109   -0.00108
 11 Pd    0.00235   -0.00137    0.01083
 12 Au    0.00162    0.00125    0.00014
 13 Pd   -0.00829   -0.00424   -0.02015
 14 Pd    0.00079   -0.00446   -0.00395
 15 Au   -0.01469    0.00000    0.00790
 16 Pd   -0.01393    0.00732   -0.00141
 17 Pd   -0.00290   -0.00257    0.02189
 18 Pd    0.00173   -0.00529    0.00984
 19 Pd    0.00348    0.00344    0.01436
 20 Au    0.00570    0.00219    0.02214
 21 Pd   -0.00424   -0.00307   -0.00582
 22 Au    0.00505    0.00156    0.00620
 23 Au    0.00579   -0.00003   -0.01721
 24 Pd    0.00392    0.00214   -0.01396
 25 Pd    0.00444    0.00305   -0.02003
 26 Au   -0.00279   -0.00022   -0.01587
 27 Pd    0.00601   -0.01154    0.00572
 28 Pd   -0.00386   -0.00969   -0.00251
 29 Pd   -0.00089   -0.00195    0.01022
 30 Pd   -0.00057    0.00208    0.01466
 31 Pd   -0.00516    0.00142   -0.01530
 32 Pd   -0.00124   -0.00237   -0.00181
 33 Au    0.00564    0.00380   -0.01858
 34 Pd    0.00443   -0.00575   -0.01652
 35 Au    0.00534   -0.00841   -0.00287
 36 Pd    0.00145    0.00629   -0.01471
 37 Pd    0.01728    0.01351    0.00627
 38 Pd   -0.00114    0.00692    0.00321
 39 Pd    0.00515   -0.00077    0.01954
 40 Pd   -0.00651   -0.00213    0.00666

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.146    26.146   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    100.099   100.099   1.3% ||
Hamiltonian:                                14.939     0.080   0.0% |
 Atomic:                                     3.900     3.123   0.0% |
  XC Correction:                             0.777     0.777   0.0% |
 Calculate atomic Hamiltonians:              7.107     7.107   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.796     3.796   0.0% |
LCAO initialization:                        81.125     0.373   0.0% |
 LCAO eigensolver:                           6.637     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.394     0.394   0.0% |
  Potential matrix:                          6.097     6.097   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                              72.675    72.675   0.9% |
 Set positions (LCAO WFS):                   1.440     0.321   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.791     0.791   0.0% |
  ST tci:                                    0.252     0.252   0.0% |
  mktci:                                     0.074     0.074   0.0% |
PWDescriptor:                                0.504     0.504   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                7396.344   125.685   1.6% ||
 Davidson:                                6355.008  1169.167  15.3% |-----|
  Apply H:                                 662.893   648.790   8.5% |--|
   HMM T:                                   14.104    14.104   0.2% |
  Subspace diag:                          1126.504     0.040   0.0% |
   calc_h_matrix:                          850.105   176.270   2.3% ||
    Apply H:                               673.834   659.002   8.6% |--|
     HMM T:                                 14.832    14.832   0.2% |
   diagonalize:                             30.937    30.937   0.4% |
   rotate_psi:                             245.422   245.422   3.2% ||
  calc. matrices:                         2425.131  1095.148  14.3% |-----|
   Apply H:                               1329.984  1302.342  17.0% |------|
    HMM T:                                  27.641    27.641   0.4% |
  diagonalize:                             533.381   533.381   7.0% |--|
  rotate_psi:                              437.932   437.932   5.7% |-|
 Density:                                  581.331     0.008   0.0% |
  Atomic density matrices:                   1.583     1.583   0.0% |
  Mix:                                     222.131   222.131   2.9% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          357.483   357.475   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              314.839     2.072   0.0% |
  Atomic:                                   45.326    25.484   0.3% |
   XC Correction:                           19.842    19.842   0.3% |
  Calculate atomic Hamiltonians:           173.078   173.078   2.3% ||
  Communicate:                               0.040     0.040   0.0% |
  Poisson:                                   1.295     1.295   0.0% |
  XC 3D grid:                               93.028    93.028   1.2% |
 Orthonormalize:                            19.481     0.003   0.0% |
  calc_s_matrix:                             3.548     3.548   0.0% |
  inverse-cholesky:                          0.485     0.485   0.0% |
  projections:                              10.467    10.467   0.1% |
  rotate_psi_s:                              4.977     4.977   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.824    35.824   0.5% |
-------------------------------------------------------------------
Total:                                              7655.020 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:36:45 2023
