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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 11:14:49 2023
Arch:   x86_64
Pid:    33283
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 181.61 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        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Au     Pd Au     Au  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 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 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 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 Pd     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 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 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 11:17:31  -151.426777
iter:   2 11:18:29  -142.022029  -1.32  -1.21
iter:   3 11:19:26  -145.995579  -1.47  -1.27
iter:   4 11:20:23  -162.549494  -0.96  -1.26
iter:   5 11:21:20  -140.449121  -0.58  -1.26
iter:   6 11:22:16  -125.439776  -1.72  -1.69
iter:   7 11:23:13  -119.655047  -1.63  -1.79
iter:   8 11:24:10  -119.358195  -2.56  -1.81
iter:   9 11:25:08  -120.009597  -2.15  -1.89
iter:  10 11:26:05  -117.583119  -2.42  -1.93
iter:  11 11:27:02  -117.457678  -2.54  -2.12
iter:  12 11:27:58  -117.598574c -3.08  -2.20
iter:  13 11:28:54  -117.250349  -3.07  -2.20
iter:  14 11:29:49  -117.195224  -3.06  -2.32
iter:  15 11:30:46  -117.246285c -3.50  -2.42
iter:  16 11:31:43  -117.212493c -3.68  -2.43
iter:  17 11:32:41  -117.153582c -3.72  -2.51
iter:  18 11:33:38  -117.157636c -3.92  -2.64
iter:  19 11:34:36  -117.149078c -3.93  -2.71
iter:  20 11:35:34  -117.143354c -4.19  -2.76
iter:  21 11:36:32  -117.142997c -4.22  -2.92
iter:  22 11:37:30  -117.135427c -4.48  -3.08
iter:  23 11:38:27  -117.132887c -5.08  -3.29
iter:  24 11:39:25  -117.132403c -5.63  -3.44
iter:  25 11:40:22  -117.131991c -5.13  -3.58
iter:  26 11:41:20  -117.132068c -6.00  -3.82
iter:  27 11:42:18  -117.132106c -6.64  -3.95
iter:  28 11:43:15  -117.132242c -6.89  -3.99
iter:  29 11:44:13  -117.132377c -6.44  -3.99
iter:  30 11:45:10  -117.132297c -6.60  -3.95
iter:  31 11:46:08  -117.132304c -7.01  -4.25c
iter:  32 11:47:06  -117.132234c -6.96  -4.32c
iter:  33 11:48:03  -117.132280c -7.50c -4.37c

Converged after 33 iterations.

Dipole moment: (-3.214653, 0.022015, 0.203605) |e|*Ang

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

Kinetic:       -182.775132
Potential:      +11.009077
External:        +0.000000
XC:             +58.857695
Entropy (-ST):   -2.284453
Local:           -3.081693
--------------------------
Free energy:   -118.274507
Extrapolated:  -117.132280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25991    1.33023
  0   307     -0.24060    1.24169
  0   308     -0.21830    1.13424
  0   309     -0.19853    1.03621

  1   306     -0.22615    1.17254
  1   307     -0.19301    1.00861
  1   308     -0.18488    0.96797
  1   309     -0.17367    0.91213


Fermi level: -0.19129

No gap

Forces in eV/Ang:
  0 Au    0.00702   -0.00813   -0.31947
  1 Pd    0.08836   -0.03064    0.02432
  2 Pd   -0.12152    0.04409   -0.20028
  3 Pd    0.04371    0.12906   -0.24348
  4 Pd   -0.27724   -0.14445   -0.11023
  5 Au    0.00542    0.00729   -0.00755
  6 Pd   -0.15197    0.09341    0.29321
  7 Au   -0.23052    0.00387    0.33975
  8 Pd   -0.10556   -0.00252   -0.11700
  9 Pd   -0.07561    0.20413    0.27378
 10 Pd   -0.12285    0.00812    0.11236
 11 Pd   -0.04042    0.03279   -0.07834
 12 Pd   -0.23882   -0.03731   -0.07311
 13 Au   -0.16779   -0.18224   -0.49303
 14 Pd   -0.24529    0.14005    0.15847
 15 Au   -0.16851   -0.01030    0.17404
 16 Pd   -0.26222   -0.10382    0.18658
 17 Pd    0.00403   -0.00309    0.29291
 18 Pd    0.02688    0.00776    0.06027
 19 Pd   -0.08315   -0.20760    0.24694
 20 Pd    0.00355   -0.00336   -1.12157
 21 Pd    0.00332    0.13069    0.11524
 22 Pd   -0.10744    0.09754    0.16202
 23 Pd    0.12606   -0.12102   -0.32760
 24 Pd   -0.03973    0.00636   -0.10255
 25 Pd    0.27858   -0.00914    0.01115
 26 Au   -0.00271   -0.00591   -0.00288
 27 Pd    0.14946    0.25777    0.19461
 28 Pd    0.14654   -0.11539    0.03752
 29 Au    0.18253    0.00758    0.47703
 30 Pd    0.08474    0.09506   -0.14947
 31 Pd    0.11544   -0.11778   -0.01901
 32 Pd    0.02554   -0.08423    0.06566
 33 Au    0.33925    0.16356   -0.29393
 34 Pd    0.12470   -0.01402   -0.17953
 35 Pd    0.24458    0.00764    0.21899
 36 Pd    0.13443    0.01040    0.13449
 37 Pd    0.26775   -0.26747    0.09263
 38 Pd    0.00600    0.11635    0.29019
 39 Pd   -0.03643    0.00158    0.05640
 40 Pd    0.08357   -0.09638   -0.18158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988912   -0.000813    9.968053    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002492    2.002383   10.002432    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976057    2.009856   11.985419    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998027    0.012906   11.981099    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.960485   -0.014445   13.999872    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994199    2.006176   14.010140    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973012    2.014788   16.045663    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.970604    0.000387   16.050317    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977653   -0.000252   18.010090    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.986096    2.025861   18.049168    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975924    4.011706   10.011236    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989614    6.019621    9.992166    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.964327    6.012611   11.998137    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.976877    3.992671   11.956144    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.963680    4.024900   14.026742    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976805    6.015312   14.028299    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.961987    6.005960   16.035001    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994059    4.010586   16.045633    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990897    4.011671   18.027817    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985342    5.995582   18.046483    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994012    4.010558   19.915080    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999436    0.013069   10.011524    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.972018    2.015201   10.016202    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011709    1.993345   11.972688    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978789    0.000636   11.995193    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.026962   -0.000914   14.012010    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982491    2.004856   14.010607    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014050    2.031224   16.035803    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997416   -0.011539   16.020094    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.017357    0.000758   18.069493    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991235    2.014953   18.006843    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.010647    3.999117    9.998099    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.985316    6.007919   10.006566    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.033029    6.032698   11.976054    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995231    4.009493   11.987495    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.023562    4.011659   14.032793    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996205    6.017382   14.024344    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.025879    5.989595   16.025605    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983362    4.022530   16.045361    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.995461    4.011053   18.027429    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.991119    6.006704   18.003632    ( 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 11:49:30  -127.693475  -1.36
iter:   2 11:50:28  -174.355302  -1.00  -1.74
iter:   3 11:51:27  -123.786932  -1.47  -1.35
iter:   4 11:52:27  -119.189891  -2.07  -1.88
iter:   5 11:53:28  -118.463500  -2.53  -2.14
iter:   6 11:54:28  -117.788647  -3.54  -2.17
iter:   7 11:55:28  -117.523468  -2.80  -2.43
iter:   8 11:56:27  -117.433207  -3.87  -2.56
iter:   9 11:57:27  -117.419182c -3.51  -2.74
iter:  10 11:58:28  -117.392457c -4.20  -2.83
iter:  11 11:59:28  -117.401581c -4.39  -2.99
iter:  12 12:00:29  -117.390560c -4.63  -2.95
iter:  13 12:01:29  -117.388343c -4.95  -3.08
iter:  14 12:02:29  -117.387946c -4.71  -3.19
iter:  15 12:03:30  -117.386708c -4.59  -3.23
iter:  16 12:04:30  -117.386721c -5.22  -3.49
iter:  17 12:05:31  -117.385885c -5.16  -3.61
iter:  18 12:06:31  -117.389313c -5.32  -3.70
iter:  19 12:07:32  -117.385522c -5.78  -3.39
iter:  20 12:08:33  -117.385634c -6.45  -3.91
iter:  21 12:09:34  -117.385484c -6.10  -3.90
iter:  22 12:10:34  -117.385451c -6.31  -4.09c
iter:  23 12:11:34  -117.385464c -6.55  -4.24c
iter:  24 12:12:34  -117.385444c -6.87  -4.36c
iter:  25 12:13:33  -117.385587c -7.01  -4.27c
iter:  26 12:14:33  -117.385486c -7.36  -4.28c
iter:  27 12:15:32  -117.385489c -7.07  -4.58c
iter:  28 12:16:31  -117.385485c -7.59c -4.74c

Converged after 28 iterations.

Dipole moment: (-1.186854, 0.047037, 0.197039) |e|*Ang

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

Kinetic:       -187.149198
Potential:      +14.737973
External:        +0.000000
XC:             +59.267381
Entropy (-ST):   -2.301452
Local:           -3.090914
--------------------------
Free energy:   -118.536211
Extrapolated:  -117.385485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26282    1.32266
  0   307     -0.24330    1.23265
  0   308     -0.22261    1.13277
  0   309     -0.20310    1.03598

  1   306     -0.23582    1.19699
  1   307     -0.20095    1.02522
  1   308     -0.18419    0.94154
  1   309     -0.18216    0.93143


Fermi level: -0.19590

No gap

Forces in eV/Ang:
  0 Au   -0.02908   -0.00032   -0.22825
  1 Pd    0.02654   -0.06579   -0.14200
  2 Pd   -0.04761   -0.06334   -0.03756
  3 Pd   -0.03579   -0.03690   -0.00306
  4 Pd   -0.01014    0.00807   -0.05591
  5 Au   -0.01520    0.00751    0.02918
  6 Pd   -0.01519    0.05498    0.03665
  7 Au    0.09398    0.00927    0.16203
  8 Pd   -0.09682   -0.01243    0.06045
  9 Pd   -0.01205   -0.11195    0.07814
 10 Pd   -0.12525    0.01325   -0.09193
 11 Pd   -0.01422    0.02948   -0.04765
 12 Pd   -0.00471    0.03394   -0.03621
 13 Au    0.08338    0.10103    0.05749
 14 Pd   -0.01795   -0.01082    0.06126
 15 Au    0.07304   -0.03809   -0.07637
 16 Pd   -0.00649   -0.05241    0.10966
 17 Pd   -0.02910   -0.01054    0.07190
 18 Pd   -0.15245    0.01223    0.05479
 19 Pd   -0.01592    0.11202    0.03137
 20 Pd    0.00083   -0.00049   -0.50546
 21 Pd    0.01972    0.07628   -0.08188
 22 Pd   -0.02619    0.03331   -0.02511
 23 Pd    0.02503    0.03643    0.01114
 24 Pd    0.09391    0.04695   -0.09724
 25 Pd   -0.02860   -0.04619    0.11807
 26 Au    0.02862    0.04036    0.01965
 27 Pd   -0.01001   -0.04818    0.13627
 28 Pd   -0.04259    0.01280    0.06321
 29 Au    0.06057   -0.00466    0.20229
 30 Pd    0.03655    0.04776    0.01470
 31 Pd    0.07914   -0.03928   -0.08300
 32 Pd    0.06359   -0.03207   -0.12521
 33 Au   -0.10388   -0.10529    0.08076
 34 Pd   -0.01330   -0.02071    0.02004
 35 Pd   -0.01449    0.06642   -0.11121
 36 Pd   -0.00870   -0.03291    0.00790
 37 Pd   -0.02032    0.05481    0.09244
 38 Pd    0.03973   -0.02983    0.15775
 39 Pd    0.14623    0.00841    0.05412
 40 Pd    0.03423   -0.04312    0.05615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.985599   -0.001038    9.933475    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007685    1.993824    9.986029    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.967589    2.003301   11.976347    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994754    0.011454   11.975158    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.952925   -0.016789   13.990670    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992508    2.007240   14.013452    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.967718    2.023494   16.056755    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.976550    0.001583   16.077450    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.963672   -0.001795   18.014631    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982924    2.017164   18.064771    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.958151    4.013474   10.002829    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986990    6.023893    9.984681    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.958296    6.015810   11.992138    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.982994    4.000564   11.951720    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.955919    4.026814   14.037687    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.981670    6.010527   14.023163    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.955207    5.997323   16.052372    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990675    4.009256   16.060929    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973304    4.013309   18.035741    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981537    6.004208   18.055885    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994192    4.010423   19.829024    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001867    0.025173   10.004383    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966429    2.021413   10.016913    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.017586    1.994925   11.966516    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.989096    0.006389   11.981229    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.029926   -0.006641   14.026368    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.985847    2.009541   14.012888    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016277    2.031373   16.056535    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995685   -0.012653   16.028503    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.028772    0.000374   18.104578    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.997541    2.022834   18.005176    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.022743    3.991728    9.987750    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.993496    6.002159    9.993115    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.028391    6.023867   11.978969    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.996498    4.006699   11.985777    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.027432    4.019767   14.024525    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998244    6.013689   14.028367    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.029584    5.990017   16.038767    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.988244    4.021631   16.070848    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012093    4.012093   18.035184    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.997122    5.999347   18.006180    ( 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 12:17:58  -124.357446  -1.84
iter:   2 12:18:56  -176.909717  -1.10  -1.81
iter:   3 12:19:55  -122.884326  -1.68  -1.35
iter:   4 12:20:52  -118.066707  -2.20  -2.00
iter:   5 12:21:51  -117.615878  -2.95  -2.44
iter:   6 12:22:50  -117.619280  -3.61  -2.62
iter:   7 12:23:49  -117.487714c -3.49  -2.61
iter:   8 12:24:48  -117.473224c -4.47  -2.84
iter:   9 12:25:47  -117.459464c -4.25  -2.93
iter:  10 12:26:47  -117.455123c -4.27  -3.11
iter:  11 12:27:46  -117.453821c -5.11  -3.28
iter:  12 12:28:46  -117.454107c -4.99  -3.37
iter:  13 12:29:45  -117.454598c -5.41  -3.35
iter:  14 12:30:44  -117.453346c -5.20  -3.42
iter:  15 12:31:43  -117.452666c -5.54  -3.48
iter:  16 12:32:42  -117.452273c -5.82  -3.65
iter:  17 12:33:40  -117.452040c -5.74  -3.78
iter:  18 12:34:39  -117.452015c -6.01  -3.97
iter:  19 12:35:37  -117.451805c -6.18  -3.98
iter:  20 12:36:35  -117.451811c -6.32  -3.87
iter:  21 12:37:33  -117.451602c -6.56  -4.15c
iter:  22 12:38:31  -117.451583c -6.83  -4.42c
iter:  23 12:39:30  -117.451592c -7.23  -4.52c
iter:  24 12:40:29  -117.451621c -7.51c -4.60c

Converged after 24 iterations.

Dipole moment: (-0.325226, -0.235998, 0.185353) |e|*Ang

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

Kinetic:       -190.161646
Potential:      +17.157201
External:        +0.000000
XC:             +59.795730
Entropy (-ST):   -2.302012
Local:           -3.091899
--------------------------
Free energy:   -118.602626
Extrapolated:  -117.451621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27019    1.32596
  0   307     -0.24944    1.23033
  0   308     -0.22996    1.13627
  0   309     -0.21065    1.04057

  1   306     -0.24431    1.20590
  1   307     -0.20968    1.03573
  1   308     -0.18991    0.93698
  1   309     -0.18456    0.91039


Fermi level: -0.20253

No gap

Forces in eV/Ang:
  0 Au   -0.00882    0.01119   -0.15010
  1 Pd   -0.01469   -0.00052   -0.05460
  2 Pd    0.08220    0.00263   -0.04070
  3 Pd   -0.02426   -0.00610    0.00220
  4 Pd    0.07977   -0.00248    0.06796
  5 Au   -0.00036   -0.01410    0.03175
  6 Pd    0.05765   -0.04662   -0.03106
  7 Au    0.02837   -0.01208   -0.00800
  8 Pd   -0.07269    0.00098    0.06765
  9 Pd   -0.00978   -0.21291   -0.06108
 10 Pd   -0.01987   -0.01136   -0.04624
 11 Pd   -0.00078    0.01577   -0.03054
 12 Pd    0.03153    0.01439   -0.03986
 13 Au   -0.04437   -0.04406   -0.01734
 14 Pd    0.05281   -0.01002   -0.00595
 15 Au   -0.02654    0.04137    0.06868
 16 Pd    0.09689    0.05055   -0.02552
 17 Pd    0.02087    0.00176    0.03321
 18 Pd   -0.14347   -0.00171    0.02286
 19 Pd    0.00519    0.20157   -0.08326
 20 Pd   -0.00060    0.01103   -0.02784
 21 Pd    0.02758   -0.01661   -0.03214
 22 Pd    0.01305    0.00290   -0.08865
 23 Pd   -0.04722    0.00140    0.09214
 24 Pd   -0.02305   -0.03692   -0.05308
 25 Pd   -0.03159    0.00840    0.03894
 26 Au   -0.04357    0.00143    0.05449
 27 Pd   -0.03243   -0.04277    0.02421
 28 Pd   -0.03707    0.02808    0.03321
 29 Au    0.06064   -0.00973    0.13223
 30 Pd    0.00580   -0.02451    0.09834
 31 Pd    0.02313    0.00964   -0.06646
 32 Pd   -0.01622    0.00347   -0.06778
 33 Au    0.01827    0.04692   -0.04380
 34 Pd   -0.00524    0.02086    0.03954
 35 Pd   -0.01072   -0.03165    0.02621
 36 Pd   -0.02182   -0.00440   -0.00029
 37 Pd   -0.05856    0.04707    0.06068
 38 Pd   -0.05044   -0.03368   -0.03106
 39 Pd    0.16183    0.01459   -0.02197
 40 Pd   -0.01436    0.02659    0.13220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.983495    0.000157    9.901876    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008300    1.990687    9.974245    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973650    2.001732   11.967080    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991091    0.011153   11.971720    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.957907   -0.018883   13.994877    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991938    2.005976   14.018271    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971714    2.021533   16.058842    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.980278    0.000578   16.087958    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.949639   -0.002212   18.023345    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980173    1.990450   18.064669    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.948992    4.012775    9.995328    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985736    6.027421    9.978008    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.958338    6.018322   11.984893    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.978596    3.996695   11.944716    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.957861    4.027251   14.041755    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978963    6.013762   14.030815    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.962585    5.999700   16.056463    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992047    4.008998   16.072039    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.950604    4.013709   18.041524    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980295    6.029529   18.050892    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994207    4.011661   19.789076    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.005973    0.028168    9.998997    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965353    2.024519   10.007780    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014838    1.994767   11.973073    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.989528    0.003979   11.969549    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.029131   -0.007623   14.035861    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.981784    2.011235   14.020092    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014227    2.028165   16.067703    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.991743   -0.010509   16.035514    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.041061   -0.000855   18.135336    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.000933    2.023231   18.015228    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.030340    3.989573    9.976279    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.994486    6.000054    9.981046    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.031395    6.027630   11.972681    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997178    4.008140   11.988628    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.029175    4.018777   14.026410    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997284    6.012007   14.030623    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.025763    5.993856   16.051011    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983938    4.018156   16.077724    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036581    4.014182   18.035568    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.998012    5.999362   18.021429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:42:00  -120.440427  -2.18
iter:   2 12:43:01  -151.694853  -1.45  -1.99
iter:   3 12:44:03  -120.567420  -2.03  -1.48
iter:   4 12:45:04  -117.658904  -2.48  -2.11
iter:   5 12:46:06  -117.535045  -3.35  -2.63
iter:   6 12:47:08  -117.514642c -3.87  -2.82
iter:   7 12:48:10  -117.498213c -4.22  -2.95
iter:   8 12:49:12  -117.492785c -4.51  -3.09
iter:   9 12:50:14  -117.489349c -4.67  -3.14
iter:  10 12:51:15  -117.486918c -4.94  -3.30
iter:  11 12:52:15  -117.486395c -5.45  -3.46
iter:  12 12:53:16  -117.486305c -5.15  -3.59
iter:  13 12:54:16  -117.486435c -5.85  -3.66
iter:  14 12:55:18  -117.486076c -6.11  -3.88
iter:  15 12:56:20  -117.485888c -5.97  -3.74
iter:  16 12:57:21  -117.485652c -6.21  -4.10c
iter:  17 12:58:23  -117.485746c -6.46  -4.11c
iter:  18 12:59:23  -117.485710c -6.87  -4.33c
iter:  19 13:00:25  -117.485659c -6.89  -4.41c
iter:  20 13:01:26  -117.485740c -7.25  -4.60c
iter:  21 13:02:26  -117.485648c -7.20  -4.47c
iter:  22 13:03:28  -117.485674c -7.76c -4.73c

Converged after 22 iterations.

Dipole moment: (0.031378, -0.135083, 0.175068) |e|*Ang

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

Kinetic:       -194.108051
Potential:      +20.412775
External:        +0.000000
XC:             +60.452815
Entropy (-ST):   -2.296619
Local:           -3.094904
--------------------------
Free energy:   -118.633983
Extrapolated:  -117.485674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27750    1.32091
  0   307     -0.25651    1.22387
  0   308     -0.24061    1.14713
  0   309     -0.22105    1.05037

  1   306     -0.25386    1.21123
  1   307     -0.21991    1.04468
  1   308     -0.19885    0.93948
  1   309     -0.18568    0.87423


Fermi level: -0.21097

No gap

Forces in eV/Ang:
  0 Au   -0.00519    0.01067   -0.06319
  1 Pd   -0.00041    0.00582   -0.02391
  2 Pd    0.01232   -0.02921   -0.00454
  3 Pd   -0.01804   -0.00773   -0.01246
  4 Pd    0.00504    0.02567    0.03462
  5 Au    0.00618   -0.00090    0.01753
  6 Pd    0.02024   -0.03934   -0.02320
  7 Au    0.02752    0.01722   -0.05757
  8 Pd   -0.04814    0.00149    0.04825
  9 Pd   -0.00307   -0.09565   -0.03844
 10 Pd    0.01067   -0.00626   -0.03287
 11 Pd    0.00526    0.00150   -0.00656
 12 Pd    0.03387    0.02178   -0.02991
 13 Au    0.00447    0.00985   -0.00836
 14 Pd    0.04114   -0.01414   -0.01900
 15 Au    0.02636   -0.01036   -0.00954
 16 Pd   -0.00466    0.03041   -0.01499
 17 Pd    0.02068   -0.00712    0.06647
 18 Pd   -0.02797   -0.00127   -0.01624
 19 Pd    0.00557    0.08006   -0.02971
 20 Pd    0.01054    0.01132    0.04946
 21 Pd    0.00541   -0.01003   -0.02160
 22 Pd    0.00982   -0.00949   -0.04206
 23 Pd   -0.02784   -0.00253    0.03634
 24 Pd    0.02048    0.00963    0.00899
 25 Pd   -0.01795   -0.00203   -0.01497
 26 Au    0.02055   -0.04681   -0.00975
 27 Pd   -0.02744   -0.04818    0.01618
 28 Pd   -0.02115   -0.00292    0.02363
 29 Au    0.04718    0.00188    0.07439
 30 Pd   -0.00263   -0.05004    0.08875
 31 Pd   -0.01527    0.01448   -0.00714
 32 Pd   -0.01738    0.00832   -0.04421
 33 Au   -0.03467    0.00526   -0.00997
 34 Pd   -0.00284   -0.00063    0.02152
 35 Pd   -0.05771    0.00808    0.02858
 36 Pd   -0.01043    0.02202    0.00998
 37 Pd   -0.01091    0.03814    0.02483
 38 Pd   -0.00633    0.01460   -0.08881
 39 Pd    0.03477    0.00254   -0.00660
 40 Pd   -0.00369    0.04491    0.08112

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.981885    0.001949    9.880042    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009235    1.989724    9.966150    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975673    1.996572   11.962460    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.987356    0.010230   11.967628    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.958194   -0.016432   13.999605    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992523    2.005662   14.022348    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974591    2.016588   16.058157    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.985069    0.002946   16.086304    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.937311   -0.002274   18.032614    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978449    1.969622   18.061644    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.945925    4.011909    9.988162    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985767    6.029092    9.974320    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.961815    6.022318   11.977868    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.978223    3.997373   11.939656    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962665    4.025983   14.041723    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.982040    6.012550   14.031408    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.962212    6.003436   16.057788    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995032    4.007755   16.087019    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.939034    4.013826   18.041685    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980109    6.047736   18.047140    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995760    4.013582   19.773303    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.008063    0.029189    9.994135    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965555    2.024916   10.000001    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011159    1.994135   11.978256    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993551    0.005384   11.966068    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.027564   -0.008800   14.037667    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.984062    2.005392   14.020747    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010474    2.021262   16.075700    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.987987   -0.010880   16.041714    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.052787   -0.000912   18.159140    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002358    2.017261   18.029913    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.031723    3.989948    9.971180    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.993181    5.999835    9.970398    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.027775    6.028944   11.968996    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997482    4.008074   11.991687    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.022504    4.020573   14.030851    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996192    6.014399   14.033500    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.024485    5.999503   16.059394    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982468    4.019663   16.070306    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.049452    4.015194   18.035718    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.998614    6.004749   18.036674    ( 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 13:04:59  -118.312426  -2.52
iter:   2 13:06:01  -128.644390  -2.04  -2.26
iter:   3 13:07:02  -118.065500  -2.49  -1.75
iter:   4 13:08:03  -117.526156  -3.11  -2.42
iter:   5 13:09:04  -117.518211  -3.90  -2.96
iter:   6 13:10:04  -117.517125c -4.37  -3.02
iter:   7 13:11:05  -117.503380c -4.92  -3.05
iter:   8 13:12:05  -117.500689c -4.69  -3.33
iter:   9 13:13:06  -117.500975c -5.32  -3.54
iter:  10 13:14:07  -117.500010c -5.74  -3.56
iter:  11 13:15:07  -117.499972c -5.78  -3.67
iter:  12 13:16:07  -117.500010c -5.86  -3.85
iter:  13 13:17:08  -117.500126c -6.18  -3.99
iter:  14 13:18:09  -117.499988c -6.50  -4.14c
iter:  15 13:19:09  -117.500082c -6.46  -4.18c
iter:  16 13:20:10  -117.499902c -6.72  -4.30c
iter:  17 13:21:10  -117.499740c -7.05  -4.46c
iter:  18 13:22:10  -117.499820c -7.24  -4.31c
iter:  19 13:23:11  -117.499789c -7.49c -4.61c

Converged after 19 iterations.

Dipole moment: (0.149504, -0.429444, 0.169616) |e|*Ang

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

Kinetic:       -197.403853
Potential:      +23.157888
External:        +0.000000
XC:             +60.990329
Entropy (-ST):   -2.292003
Local:           -3.098151
--------------------------
Free energy:   -118.645791
Extrapolated:  -117.499789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28328    1.32078
  0   307     -0.26280    1.22610
  0   308     -0.24844    1.15700
  0   309     -0.22770    1.05452

  1   306     -0.26097    1.21740
  1   307     -0.22793    1.05569
  1   308     -0.20476    0.93996
  1   309     -0.18647    0.84961


Fermi level: -0.21678

No gap

Forces in eV/Ang:
  0 Au   -0.00337    0.00512   -0.01672
  1 Pd    0.00437    0.01087   -0.00159
  2 Pd    0.00893   -0.00103   -0.00824
  3 Pd   -0.01100    0.00644   -0.01363
  4 Pd    0.01184   -0.01339    0.01100
  5 Au    0.00170    0.01970   -0.01752
  6 Pd   -0.02979   -0.00745    0.01102
  7 Au   -0.00499   -0.02282   -0.03626
  8 Pd    0.00524   -0.00050    0.01371
  9 Pd   -0.00790    0.00286    0.03081
 10 Pd    0.01599   -0.00578   -0.00682
 11 Pd    0.00354   -0.00009   -0.01749
 12 Pd    0.00121    0.00999   -0.01166
 13 Au   -0.00879   -0.01220   -0.00495
 14 Pd    0.02638   -0.00228   -0.01726
 15 Au   -0.00873   -0.00886   -0.00032
 16 Pd   -0.01056    0.01479   -0.00747
 17 Pd    0.00015    0.00644    0.04126
 18 Pd    0.02141   -0.00573   -0.02435
 19 Pd   -0.00301    0.00780    0.01648
 20 Pd    0.00589   -0.00095    0.02173
 21 Pd    0.00266   -0.00369   -0.00313
 22 Pd   -0.00553   -0.00413   -0.00440
 23 Pd   -0.00110   -0.00015   -0.00738
 24 Pd    0.00117   -0.01341   -0.00182
 25 Pd    0.00074   -0.00264   -0.04021
 26 Au   -0.01347    0.00105   -0.00531
 27 Pd    0.03663   -0.01221    0.00327
 28 Pd   -0.01489    0.00252    0.01150
 29 Au    0.00392    0.00130    0.03510
 30 Pd    0.00379   -0.00098    0.02748
 31 Pd   -0.01468    0.00586    0.01430
 32 Pd   -0.01849    0.00777    0.00073
 33 Au    0.01679    0.00533   -0.00412
 34 Pd   -0.00422    0.00406    0.00387
 35 Pd   -0.01289   -0.01330    0.02328
 36 Pd   -0.00530    0.01583   -0.02447
 37 Pd    0.01133    0.01910    0.01417
 38 Pd    0.00248   -0.00966   -0.03145
 39 Pd   -0.00646   -0.00588    0.00058
 40 Pd    0.00529    0.00121    0.03177

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.257    17.256   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.111    89.111   1.2% |
Hamiltonian:                                13.101     0.083   0.0% |
 Atomic:                                     1.928     0.800   0.0% |
  XC Correction:                             1.128     1.128   0.0% |
 Calculate atomic Hamiltonians:              7.613     7.613   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 3.417     3.417   0.0% |
LCAO initialization:                        92.268     0.407   0.0% |
 LCAO eigensolver:                           6.971     0.002   0.0% |
  Calculate projections:                     0.072     0.072   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.329     0.329   0.0% |
  Potential matrix:                          6.481     6.481   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              83.209    83.209   1.1% |
 Set positions (LCAO WFS):                   1.681     0.347   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.895     0.895   0.0% |
  ST tci:                                    0.340     0.340   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.778     0.778   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                7469.128   173.869   2.3% ||
 Davidson:                                6489.264  1328.537  17.2% |------|
  Apply H:                                 556.915   544.281   7.0% |--|
   HMM T:                                   12.634    12.634   0.2% |
  Subspace diag:                          1091.770     0.033   0.0% |
   calc_h_matrix:                          771.317   200.904   2.6% ||
    Apply H:                               570.413   556.516   7.2% |--|
     HMM T:                                 13.897    13.897   0.2% |
   diagonalize:                             16.196    16.196   0.2% |
   rotate_psi:                             304.224   304.224   3.9% |-|
  calc. matrices:                         2362.633  1248.265  16.2% |-----|
   Apply H:                               1114.368  1088.526  14.1% |-----|
    HMM T:                                  25.842    25.842   0.3% |
  diagonalize:                             541.559   541.559   7.0% |--|
  rotate_psi:                              607.849   607.849   7.9% |--|
 Density:                                  496.980     0.007   0.0% |
  Atomic density matrices:                   1.574     1.574   0.0% |
  Mix:                                     189.434   189.434   2.5% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          305.828   305.822   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              285.933     1.814   0.0% |
  Atomic:                                   46.991    21.280   0.3% |
   XC Correction:                           25.711    25.711   0.3% |
  Calculate atomic Hamiltonians:           158.337   158.337   2.1% ||
  Communicate:                               0.059     0.059   0.0% |
  Poisson:                                   1.208     1.208   0.0% |
  XC 3D grid:                               77.524    77.524   1.0% |
 Orthonormalize:                            23.082     0.002   0.0% |
  calc_s_matrix:                             4.043     4.043   0.1% |
  inverse-cholesky:                          0.384     0.384   0.0% |
  projections:                              12.404    12.404   0.2% |
  rotate_psi_s:                              6.248     6.248   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.456    39.456   0.5% |
-------------------------------------------------------------------
Total:                                              7721.134 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:23:30 2023
