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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 02:29:36 2023
Arch:   x86_64
Pid:    87549
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: -7870601.771367

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): 33971, 34027
  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: 42*35*140 grid
  Fine grid: 84*70*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 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.34 MiB
  Calculator: 459.91 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Au          
              Au      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Au    Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                APd             Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074479    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663685   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971895    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930948   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074479    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663685   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442038    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971895    3.297317   17.442038    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261263    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930948   18.261263    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080488    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869311    4.396422   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664142    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228265   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074479    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766726    5.495528   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129159   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762791   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664142    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869311    4.396422   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228265   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074479    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766726    5.495528   17.442038    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129159   18.261263    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762791   19.080488    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:31:42  -142.610118
iter:   2 02:32:26  -134.085210  -1.27  -1.20
iter:   3 02:33:11  -131.730628  -1.63  -1.26
iter:   4 02:33:57  -161.548298  -0.90  -1.28
iter:   5 02:34:43  -129.643554  -0.70  -1.22
iter:   6 02:35:29  -118.761356  -1.46  -1.61
iter:   7 02:36:12  -112.772270  -1.64  -1.77
iter:   8 02:36:58  -111.780354  -2.41  -1.81
iter:   9 02:37:43  -111.426307  -2.03  -1.88
iter:  10 02:38:28  -110.016320  -2.50  -1.94
iter:  11 02:39:13  -109.801258  -2.63  -2.08
iter:  12 02:39:59  -109.827835c -3.09  -2.15
iter:  13 02:40:46  -109.644885c -3.42  -2.16
iter:  14 02:41:33  -109.566080c -2.89  -2.24
iter:  15 02:42:18  -109.519743c -3.31  -2.35
iter:  16 02:43:04  -109.640443c -3.64  -2.49
iter:  17 02:43:51  -109.492482c -3.90  -2.42
iter:  18 02:44:29  -109.469282c -3.55  -2.65
iter:  19 02:45:02  -109.466978c -4.07  -2.99
iter:  20 02:45:35  -109.468910c -4.77  -3.12
iter:  21 02:46:08  -109.464743c -5.01  -3.16
iter:  22 02:46:40  -109.464334c -4.75  -3.31
iter:  23 02:47:12  -109.464413c -5.20  -3.50
iter:  24 02:47:44  -109.463677c -5.82  -3.54
iter:  25 02:48:17  -109.463329c -6.09  -3.69
iter:  26 02:48:49  -109.463533c -6.20  -3.80
iter:  27 02:49:21  -109.463347c -5.99  -3.89
iter:  28 02:49:53  -109.463556c -6.60  -3.98
iter:  29 02:50:26  -109.463436c -6.84  -4.14c
iter:  30 02:50:58  -109.463567c -6.53  -4.08c
iter:  31 02:51:31  -109.463557c -7.05  -4.28c
iter:  32 02:52:04  -109.463561c -7.45c -4.47c

Converged after 32 iterations.

Dipole moment: (2.381111, 1.382264, -0.168863) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -183.767614
Potential:      +18.968626
External:        +0.000000
XC:             +59.343148
Entropy (-ST):   -2.180803
Local:           -2.917319
--------------------------
Free energy:   -110.553963
Extrapolated:  -109.463561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54195    1.50601
  0   285     -0.53103    1.46429
  0   286     -0.48203    1.25222
  0   287     -0.45561    1.12500

  1   284     -0.50006    1.33454
  1   285     -0.48228    1.25340
  1   286     -0.44348    1.06495
  1   287     -0.41798    0.93761


Fermi level: -0.43047

No gap

Forces in eV/Ang:
  0 Pd    0.25005    0.19154    0.42838
  1 Pd   -0.03197   -0.20697    0.26934
  2 Au    0.34900   -0.09418   -0.34638
  3 Pd    0.05455   -0.25510    0.03288
  4 Pd   -0.23534   -0.14001   -0.19745
  5 Pd   -0.03410    0.03796   -0.21318
  6 Au   -0.11917   -0.29307    0.20792
  7 Pd   -0.07528    0.06025   -0.05583
  8 Pd    0.15240   -0.16391    0.29402
  9 Pd    0.07957   -0.10888    0.10956
 10 Pd    0.02493    0.00417    0.11632
 11 Pd   -0.05927    0.13968   -0.00276
 12 Pd   -0.07257   -0.09859    0.07518
 13 Pd    0.03668    0.10669    0.17871
 14 Pd   -0.11449    0.15185   -0.07774
 15 Pd    0.01145   -0.26154   -0.18695
 16 Pd    0.26584    0.20657   -0.15340
 17 Pd    0.14146   -0.20515    0.10933
 18 Pd    0.00160    0.14390    0.15116
 19 Pd   -0.04991   -0.12571    0.19146
 20 Pd   -0.18980    0.15819   -0.01585
 21 Pd    0.00233   -0.03440   -0.08552
 22 Au    0.16578    0.16961    0.43902
 23 Pd   -0.00568    0.12877   -0.42342
 24 Au   -0.02302   -0.03968   -0.64284
 25 Pd    0.04310    0.19888    0.02664
 26 Pd   -0.12915    0.15843    0.00191
 27 Au   -0.40801    0.23229   -0.38264
 28 Pd    0.19621    0.31809    0.38129
 29 Pd    0.03974   -0.01917    0.02945
 30 Pd   -0.05000   -0.06875    0.12668
 31 Pd   -0.15111    0.14872   -0.24086
 32 Pd   -0.02103   -0.00300   -0.05962
 33 Au   -0.06366   -0.11384   -0.24392
 34 Pd    0.29636   -0.02407    0.14550
 35 Au   -0.07122    0.07082    0.43634
 36 Pd    0.02074   -0.18932    0.09703
 37 Pd   -0.22460   -0.18417   -0.54617

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   Pd              Au          
              Pd    Pd       Pd                
              Au      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Pd       Pd          
              Pd    Pd      Au                 
              Pd      Pd     Au                
        Pd             Pd             Pd       
                 Pd             Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.304652    0.019154   10.111852    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071282    2.177514   10.095948    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.622299    4.020635   10.853601    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798022    1.806333   10.891527    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256112    3.649684   11.687718    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481404    1.469270   11.686146    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959978    3.268010   12.547481    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169535    1.105131   12.521105    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705223    2.914557   13.375315    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903108    0.721849   13.356870    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384724    2.564997   14.176770    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581472    0.380336   14.164863    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067222    2.188352   14.991881    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283314    0.010669   15.002235    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781117    1.847028   15.795814    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588544    4.003900   15.784893    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511398    1.486132   16.607474    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293792    3.643171   16.633747    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177222    1.113496   17.457154    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966903    3.284746   17.461185    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876171    0.748556   18.259678    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690216    2.927508   18.252711    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.603977    0.383329   19.124390    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381663    2.577456   19.038146    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867009    4.392455   10.004730    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668452    6.614522   10.071678    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369315    6.244108   10.888430    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.033677    5.885126   11.669200    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.786348    5.527337   12.564817    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488789    5.127243   13.348858    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172062    4.755916   14.177806    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649032    6.609506   14.960278    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867208    4.396122   14.978401    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.375865    6.216881   15.779197    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104114    5.859489   16.637363    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.759605    5.502610   17.485673    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486888    5.110228   18.270966    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154603    4.744374   19.025871    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:53:21  -112.177078  -1.54
iter:   2 02:53:56  -123.427340  -1.71  -2.02
iter:   3 02:54:32  -110.670519  -2.20  -1.67
iter:   4 02:55:06  -110.028671  -2.58  -2.21
iter:   5 02:55:42  -109.885029  -3.23  -2.41
iter:   6 02:56:18  -109.803380c -3.35  -2.49
iter:   7 02:56:53  -109.731134c -3.54  -2.61
iter:   8 02:57:29  -109.721730c -3.73  -2.83
iter:   9 02:58:05  -109.716277c -4.43  -2.97
iter:  10 02:58:41  -109.716124c -4.69  -3.03
iter:  11 02:59:17  -109.711204c -4.72  -3.09
iter:  12 02:59:52  -109.712514c -4.77  -3.21
iter:  13 03:00:28  -109.711979c -4.95  -3.27
iter:  14 03:01:03  -109.710855c -5.42  -3.32
iter:  15 03:01:38  -109.710512c -5.49  -3.48
iter:  16 03:02:24  -109.710734c -5.33  -3.49
iter:  17 03:03:16  -109.709864c -5.76  -3.69
iter:  18 03:04:09  -109.709858c -6.03  -3.82
iter:  19 03:05:01  -109.709862c -6.34  -3.89
iter:  20 03:05:54  -109.709861c -6.24  -3.92
iter:  21 03:06:46  -109.709603c -6.53  -4.05c
iter:  22 03:07:38  -109.709848c -6.55  -4.11c
iter:  23 03:08:30  -109.709701c -7.02  -4.18c
iter:  24 03:09:23  -109.709755c -7.27  -4.28c
iter:  25 03:10:17  -109.709756c -7.23  -4.28c
iter:  26 03:11:09  -109.709785c -7.24  -4.34c
iter:  27 03:12:02  -109.709708c -7.32  -4.48c
iter:  28 03:12:55  -109.709816c -7.72c -4.60c

Converged after 28 iterations.

Dipole moment: (2.877902, 0.459611, -0.059518) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -193.236016
Potential:      +27.288838
External:        +0.000000
XC:             +60.207462
Entropy (-ST):   -2.169751
Local:           -2.885224
--------------------------
Free energy:   -110.794691
Extrapolated:  -109.709816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55583    1.49658
  0   285     -0.54270    1.44553
  0   286     -0.49841    1.25211
  0   287     -0.47845    1.15657

  1   284     -0.51737    1.33857
  1   285     -0.50185    1.26815
  1   286     -0.45701    1.05065
  1   287     -0.43703    0.95079


Fermi level: -0.44688

No gap

Forces in eV/Ang:
  0 Pd    0.18373    0.14983    0.17820
  1 Pd    0.04880   -0.04621    0.14993
  2 Au   -0.09284   -0.00325   -0.18257
  3 Pd    0.05048    0.03505    0.05310
  4 Pd   -0.04713   -0.03170   -0.07928
  5 Pd   -0.08013    0.09426   -0.13717
  6 Au    0.06785    0.17698   -0.09640
  7 Pd   -0.10577   -0.02538    0.14913
  8 Pd    0.04701    0.00644   -0.07127
  9 Pd    0.05564   -0.01614    0.05377
 10 Pd    0.08622    0.00111   -0.04460
 11 Pd    0.04540    0.03795    0.02488
 12 Pd   -0.04895   -0.03330    0.06848
 13 Pd   -0.09160   -0.02938    0.01154
 14 Pd   -0.06744    0.01202    0.05765
 15 Pd   -0.04701    0.03065    0.01682
 16 Pd   -0.00334   -0.09427   -0.00304
 17 Pd    0.09487    0.02826   -0.11075
 18 Pd    0.06003   -0.01016    0.16697
 19 Pd    0.05167   -0.03887    0.10776
 20 Pd    0.00103   -0.02124   -0.04645
 21 Pd   -0.02282   -0.05874   -0.08558
 22 Au    0.02714    0.05345    0.05015
 23 Pd   -0.03462    0.03452   -0.19096
 24 Au    0.06201   -0.07453   -0.05432
 25 Pd    0.03155   -0.02333    0.09286
 26 Pd   -0.13819    0.06417   -0.00883
 27 Au   -0.05952   -0.18883   -0.04013
 28 Pd   -0.07683   -0.07253   -0.08689
 29 Pd    0.02591   -0.08447   -0.09620
 30 Pd    0.03960    0.00110   -0.03500
 31 Pd   -0.04931    0.01983    0.13883
 32 Pd   -0.01178    0.03471    0.07302
 33 Au    0.02368    0.06843    0.17363
 34 Pd    0.07604    0.06475    0.07535
 35 Au    0.06572    0.02151    0.18661
 36 Pd   -0.03244    0.01871   -0.08854
 37 Pd   -0.12902   -0.09830   -0.32221

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   Pd              Au          
              Pd    Pd       Pd                
              Au      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Pd       Pd          
              Pd    Pd      Au                 
              Pd      Pd     Au                
        Pd             Pd             Pd       
                 Pd             Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.331821    0.041014   10.142647    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076146    2.167236   10.119680    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.619937    4.018008   10.824261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805148    1.804275   10.898437    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245049    3.642679   11.673853    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471347    1.481048   11.665229    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.964953    3.281414   12.541335    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155536    1.103645   12.536970    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714289    2.911380   13.374126    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911428    0.717385   13.365691    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395264    2.565224   14.174408    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585291    0.388053   14.167666    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059841    2.182154   15.001576    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273626    0.009832   15.007839    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770601    1.852045   15.800604    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583396    4.001181   15.782363    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517370    1.480199   16.603455    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308117    3.641524   16.623588    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184184    1.115765   17.480026    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971669    3.277257   17.478191    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871751    0.749889   18.253942    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687640    2.919911   18.240796    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.611071    0.393550   19.140672    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377534    2.584516   19.005997    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873610    4.382910    9.983094    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673122    6.616587   10.083026    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350289    6.255297   10.887458    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.017056    5.868902   11.655421    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.782179    5.526578   12.563914    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492728    5.117042   13.338468    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175434    4.754399   14.176798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.639732    6.615349   14.970530    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865347    4.400053   14.985397    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.377073    6.222051   15.793389    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119971    5.866382   16.649533    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.765481    5.506785   17.517629    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483643    5.107859   18.263075    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134352    4.728633   18.975650    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:14:12  -110.608458  -2.04
iter:   2 03:15:05  -116.832689  -2.02  -2.23
iter:   3 03:15:57  -110.362844  -2.47  -1.83
iter:   4 03:16:50  -109.834159  -3.07  -2.37
iter:   5 03:17:42  -109.826715  -3.55  -2.85
iter:   6 03:18:33  -109.805965c -4.15  -2.84
iter:   7 03:19:26  -109.799639c -4.44  -3.07
iter:   8 03:20:18  -109.798018c -4.46  -3.20
iter:   9 03:21:10  -109.798999c -4.98  -3.38
iter:  10 03:22:03  -109.797277c -5.11  -3.42
iter:  11 03:22:56  -109.796486c -5.13  -3.48
iter:  12 03:23:50  -109.796320c -5.64  -3.70
iter:  13 03:24:42  -109.796171c -5.85  -3.80
iter:  14 03:25:34  -109.796079c -5.75  -3.96
iter:  15 03:26:27  -109.796022c -6.33  -4.21c
iter:  16 03:27:19  -109.796070c -6.61  -4.16c
iter:  17 03:28:11  -109.796030c -6.89  -4.28c
iter:  18 03:29:04  -109.796115c -7.05  -4.34c
iter:  19 03:29:59  -109.796068c -7.11  -4.40c
iter:  20 03:30:44  -109.796098c -7.16  -4.50c
iter:  21 03:31:30  -109.796113c -7.44c -4.62c

Converged after 21 iterations.

Dipole moment: (3.123331, -0.338567, 0.034251) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -192.958879
Potential:      +26.936366
External:        +0.000000
XC:             +60.200126
Entropy (-ST):   -2.152460
Local:           -2.897496
--------------------------
Free energy:   -110.872343
Extrapolated:  -109.796113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56544    1.49071
  0   285     -0.55034    1.43131
  0   286     -0.50947    1.25161
  0   287     -0.49251    1.17065

  1   284     -0.52876    1.33955
  1   285     -0.51538    1.27907
  1   286     -0.46757    1.04762
  1   287     -0.44920    0.95583


Fermi level: -0.45804

No gap

Forces in eV/Ang:
  0 Pd    0.08673    0.05053    0.05951
  1 Pd    0.08433    0.03386    0.06661
  2 Au   -0.10325    0.03020   -0.11768
  3 Pd   -0.00248    0.07883    0.01277
  4 Pd   -0.00554   -0.00362   -0.04909
  5 Pd   -0.01993   -0.02210   -0.04455
  6 Au    0.04555    0.06148    0.00261
  7 Pd   -0.01104   -0.00607    0.19825
  8 Pd   -0.00833    0.06140   -0.07727
  9 Pd   -0.04549    0.05585    0.06952
 10 Pd    0.01014    0.02225   -0.04454
 11 Pd    0.03370   -0.03471    0.00961
 12 Pd    0.03551    0.00325   -0.02342
 13 Pd   -0.04648   -0.07127   -0.02064
 14 Pd   -0.00448   -0.02806   -0.00024
 15 Pd   -0.00419    0.07368    0.00451
 16 Pd   -0.05005   -0.07503   -0.00888
 17 Pd   -0.00367    0.03593   -0.23342
 18 Pd    0.02820   -0.04098    0.10610
 19 Pd    0.06828    0.02416    0.04283
 20 Pd    0.06410   -0.05119    0.03886
 21 Pd   -0.01215   -0.03581   -0.03179
 22 Au   -0.01037    0.01509   -0.00012
 23 Pd   -0.05713   -0.00519   -0.04633
 24 Au    0.03431   -0.02919   -0.00125
 25 Pd    0.01075   -0.04816    0.08016
 26 Pd   -0.02640   -0.00343    0.00208
 27 Au   -0.04102   -0.09257   -0.02011
 28 Pd   -0.06158   -0.07959   -0.07939
 29 Pd    0.00474   -0.01522   -0.01339
 30 Pd    0.01065    0.04182   -0.03403
 31 Pd   -0.00338   -0.07620    0.09622
 32 Pd    0.00523    0.01287    0.07518
 33 Au    0.03521    0.02336    0.04715
 34 Pd    0.03627    0.06372    0.00933
 35 Au    0.02386   -0.01533    0.09956
 36 Pd   -0.04928    0.06254   -0.07677
 37 Pd   -0.05035   -0.01206   -0.07958

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   Pd              Au          
              Pd    Pd       Pd                
              Au      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Pd       Pd          
              Pd    Pd      Au                 
              Pd      Pd     Au                
        Pd             Pd             Pd       
                APd             Au             
           Pd                                  
                          Pd                   
                     Pd                        
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.358620    0.059406   10.169367    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090421    2.165650   10.142504    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608809    4.020284   10.790300    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808051    1.811668   10.903290    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236572    3.637444   11.658262    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464301    1.482166   11.647726    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971756    3.290639   12.543140    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147875    1.103199   12.572333    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718552    2.917190   13.366537    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908425    0.722810   13.381327    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400790    2.568847   14.168589    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590851    0.387531   14.170059    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061715    2.178950   15.002410    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263730    0.000188   15.009457    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764481    1.851861   15.800879    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581208    4.007441   15.779117    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515963    1.469921   16.598175    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314686    3.643181   16.585528    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190947    1.112510   17.506771    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983105    3.276438   17.493755    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877136    0.744963   18.257831    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684919    2.911202   18.230421    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.614577    0.402144   19.153392    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367130    2.588206   18.980966    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880799    4.374496    9.964981    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677080    6.613055   10.099793    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337653    6.261138   10.887488    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.998307    5.852866   11.641313    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774421    5.519170   12.557538    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495447    5.110931   13.333387    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177396    4.759286   14.173247    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.633582    6.607867   14.984996    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865192    4.403330   14.998496    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.381923    6.225541   15.801455    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135868    5.878246   16.657481    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.769994    5.506963   17.551128    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475201    5.113696   18.250049    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115977    4.718423   18.937337    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:32:43  -110.014635  -2.07
iter:   2 03:33:30  -111.344895  -2.68  -2.58
iter:   3 03:34:18  -109.907421  -3.04  -2.13
iter:   4 03:35:07  -109.866850  -3.67  -2.78
iter:   5 03:35:55  -109.855941c -4.10  -2.93
iter:   6 03:36:42  -109.852517c -4.30  -3.05
iter:   7 03:37:29  -109.850560c -4.36  -3.15
iter:   8 03:38:17  -109.851274c -4.67  -3.32
iter:   9 03:39:07  -109.853752c -4.96  -3.38
iter:  10 03:39:57  -109.848903c -5.16  -3.33
iter:  11 03:40:49  -109.849168c -5.28  -3.59
iter:  12 03:41:40  -109.848366c -5.48  -3.61
iter:  13 03:42:30  -109.848241c -5.90  -3.79
iter:  14 03:43:19  -109.848076c -6.00  -3.88
iter:  15 03:44:09  -109.848634c -5.89  -3.95
iter:  16 03:44:55  -109.847878c -6.33  -3.87
iter:  17 03:45:44  -109.847959c -6.62  -4.24c
iter:  18 03:46:35  -109.847945c -6.88  -4.27c
iter:  19 03:47:27  -109.847997c -6.89  -4.37c
iter:  20 03:48:18  -109.848011c -7.08  -4.46c
iter:  21 03:49:07  -109.848097c -7.31  -4.56c
iter:  22 03:49:58  -109.848037c -7.57c -4.54c

Converged after 22 iterations.

Dipole moment: (3.181424, -0.591413, 0.063106) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -192.686187
Potential:      +26.611042
External:        +0.000000
XC:             +60.175353
Entropy (-ST):   -2.133477
Local:           -2.881507
--------------------------
Free energy:   -110.914775
Extrapolated:  -109.848037

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57464    1.48730
  0   285     -0.55835    1.42274
  0   286     -0.51934    1.25054
  0   287     -0.50241    1.16969

  1   284     -0.53891    1.33978
  1   285     -0.52682    1.28525
  1   286     -0.47733    1.04592
  1   287     -0.46050    0.96180


Fermi level: -0.46814

No gap

Forces in eV/Ang:
  0 Pd    0.02632    0.00400    0.02454
  1 Pd    0.06567    0.04426    0.04396
  2 Au    0.00410   -0.00350   -0.02131
  3 Pd   -0.01626    0.03075    0.00787
  4 Pd   -0.01744   -0.02290   -0.02738
  5 Pd    0.01425   -0.03105    0.01124
  6 Au   -0.00896    0.01877    0.03766
  7 Pd    0.01924   -0.00662    0.07632
  8 Pd    0.00072    0.03147   -0.04485
  9 Pd   -0.03186    0.01880    0.03446
 10 Pd   -0.05893   -0.00177   -0.04633
 11 Pd   -0.01335   -0.00858   -0.04502
 12 Pd    0.04249   -0.00995    0.04298
 13 Pd    0.02157   -0.03208    0.00152
 14 Pd    0.03341   -0.03372   -0.01283
 15 Pd    0.00338    0.01708    0.00184
 16 Pd   -0.02253    0.00309   -0.01680
 17 Pd   -0.02187   -0.02778   -0.09319
 18 Pd    0.02180    0.02468    0.01033
 19 Pd   -0.00857    0.00711   -0.00775
 20 Pd    0.05194   -0.02584    0.05681
 21 Pd    0.00998   -0.01267   -0.00749
 22 Au   -0.02030   -0.02550   -0.03217
 23 Pd   -0.03022    0.01312   -0.04058
 24 Au   -0.02360    0.02261    0.01886
 25 Pd    0.00231    0.01153    0.06464
 26 Pd   -0.00657   -0.00965    0.01830
 27 Au    0.02341   -0.01981   -0.02882
 28 Pd   -0.02740   -0.03685   -0.02527
 29 Pd   -0.02258    0.03029   -0.03396
 30 Pd    0.02004    0.02639   -0.06125
 31 Pd   -0.01282   -0.05236    0.05316
 32 Pd    0.00458   -0.01301    0.05444
 33 Au    0.03165    0.02064   -0.01746
 34 Pd   -0.00297    0.02720   -0.00099
 35 Au   -0.02122   -0.01239    0.04292
 36 Pd   -0.00681    0.02487   -0.04470
 37 Pd   -0.01977    0.00712   -0.00630

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   Pd              Au          
             Pd     Pd       Pd                
              Au      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Pd       Pd          
              Pd    Pd      Au                 
              Pd      Pd     Au                
        Pd             Pd             Pd       
                APd             Au             
           Pd                                  
                          Pd                   
                     Pd                        
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.374101    0.068541   10.185693    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104130    2.169401   10.159043    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607333    4.019691   10.773013    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807679    1.816841   10.906772    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.229491    3.631333   11.647625    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462955    1.479805   11.641059    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.972555    3.296617   12.548848    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146385    1.102135   12.594575    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721570    2.922205   13.358977    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904523    0.725923   13.391978    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395391    2.569594   14.160510    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590739    0.387729   14.164644    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066993    2.175478   15.010384    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262973   -0.006684   15.011500    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765774    1.848221   15.799522    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580433    4.010248   15.777526    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514125    1.467535   16.593295    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315786    3.638714   16.561150    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196823    1.115990   17.519012    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985388    3.275757   17.499787    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884701    0.740706   18.266112    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685274    2.905917   18.224657    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.614166    0.402781   19.155938    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359476    2.592483   18.962621    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880167    4.374035    9.957663    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679254    6.614744   10.115121    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.330278    6.263409   10.889981    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.992982    5.844340   11.630237    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768555    5.512945   12.553435    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493626    5.112154   13.325846    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181074    4.763892   14.163860    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.628310    6.599749   14.997004    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865472    4.402875   15.010495    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.387671    6.229740   15.802235    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142870    5.886138   16.661637    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.768730    5.506068   17.572055    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471622    5.117801   18.239464    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.104706    4.713914   18.917436    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:51:13  -109.896853  -2.44
iter:   2 03:51:55  -109.999620  -3.28  -2.91
iter:   3 03:52:31  -109.902070c -3.64  -2.61
iter:   4 03:53:06  -109.867876c -4.16  -2.88
iter:   5 03:53:41  -109.865471c -4.49  -3.19
iter:   6 03:54:15  -109.864485c -4.74  -3.28
iter:   7 03:54:51  -109.863859c -4.77  -3.37
iter:   8 03:55:26  -109.863977c -5.05  -3.56
iter:   9 03:56:00  -109.867550c -5.19  -3.64
iter:  10 03:56:35  -109.863424c -5.50  -3.41
iter:  11 03:57:11  -109.863124c -5.73  -3.79
iter:  12 03:57:46  -109.863087c -5.85  -3.89
iter:  13 03:58:21  -109.862960c -6.26  -4.06c
iter:  14 03:58:56  -109.862870c -6.36  -4.17c
iter:  15 03:59:31  -109.862917c -6.47  -4.33c
iter:  16 04:00:06  -109.862808c -6.81  -4.32c
iter:  17 04:00:40  -109.862853c -7.15  -4.40c
iter:  18 04:01:15  -109.862894c -7.32  -4.55c
iter:  19 04:01:50  -109.862919c -7.27  -4.58c
iter:  20 04:02:25  -109.862936c -7.64c -4.78c

Converged after 20 iterations.

Dipole moment: (3.371632, -0.586564, 0.061244) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -191.915052
Potential:      +25.943390
External:        +0.000000
XC:             +60.041764
Entropy (-ST):   -2.123739
Local:           -2.871167
--------------------------
Free energy:   -110.924805
Extrapolated:  -109.862936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57906    1.48482
  0   285     -0.56279    1.42019
  0   286     -0.52461    1.25151
  0   287     -0.50664    1.16565

  1   284     -0.54504    1.34447
  1   285     -0.53245    1.28784
  1   286     -0.48223    1.04509
  1   287     -0.46700    0.96899


Fermi level: -0.47320

No gap

Forces in eV/Ang:
  0 Pd   -0.00233   -0.00082   -0.02166
  1 Pd    0.01345    0.02780    0.00616
  2 Au    0.01866   -0.01804    0.01404
  3 Pd    0.00172    0.00638    0.01553
  4 Pd    0.00480   -0.01509   -0.00230
  5 Pd    0.01881   -0.03008    0.02522
  6 Au   -0.01708   -0.01988    0.06093
  7 Pd    0.02638    0.00713   -0.00499
  8 Pd   -0.02033    0.01321   -0.00782
  9 Pd   -0.02075    0.00603    0.01447
 10 Pd   -0.03416   -0.00243   -0.02717
 11 Pd   -0.00995   -0.00421   -0.04340
 12 Pd    0.01355   -0.00614    0.02537
 13 Pd    0.02649    0.00997    0.00898
 14 Pd    0.03650   -0.02463   -0.00756
 15 Pd    0.00602    0.00374   -0.01370
 16 Pd    0.00350    0.01556   -0.03768
 17 Pd   -0.02514   -0.00010   -0.00658
 18 Pd    0.00955    0.01427   -0.02266
 19 Pd   -0.02084   -0.00115   -0.02087
 20 Pd    0.00940   -0.00258    0.03009
 21 Pd   -0.00061    0.01159    0.00548
 22 Au   -0.00267   -0.02353   -0.02830
 23 Pd   -0.00819    0.00835    0.00024
 24 Au   -0.01685    0.03830    0.02322
 25 Pd   -0.00474    0.02242    0.03235
 26 Pd    0.02532   -0.01207    0.01025
 27 Au    0.01782    0.01447   -0.00961
 28 Pd    0.00506   -0.00932    0.02406
 29 Pd   -0.02249    0.03487    0.00140
 30 Pd   -0.01611    0.00275   -0.02988
 31 Pd    0.01174   -0.02880    0.02107
 32 Pd    0.00750   -0.02872    0.01928
 33 Au    0.01735   -0.01742   -0.06859
 34 Pd   -0.02428   -0.00074   -0.01883
 35 Au   -0.04005    0.00209    0.00571
 36 Pd    0.01163   -0.00558   -0.01862
 37 Pd    0.00247    0.01124    0.03312

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   Pd              Au          
             Pd     Pd       Pd                
              Au      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Pd       Pd          
              Pd    Pd      Au                 
              Pd      Pd     Au                
        Pd             Pd             Pd       
                APd             Au             
           Pd                                  
                          Pd                   
                     Pd                        
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.375503    0.069430   10.184781    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107342    2.173175   10.161452    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608478    4.017761   10.772969    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807820    1.818636   10.908935    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.229507    3.629133   11.646376    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464767    1.476440   11.643210    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971095    3.296165   12.555502    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149002    1.102585   12.596844    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719561    2.924500   13.356520    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901852    0.727019   13.394622    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391073    2.569348   14.156248    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589777    0.387186   14.159239    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069102    2.174481   15.014284    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265597   -0.006603   15.012435    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770026    1.844832   15.798841    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580855    4.011460   15.776285    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513804    1.468452   16.588928    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313121    3.638522   16.557428    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198696    1.117790   17.517895    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983441    3.275654   17.498007    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886963    0.739610   18.270284    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685237    2.906522   18.224573    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.613537    0.399999   19.152315    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357682    2.593769   18.960851    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.878340    4.378139    9.960558    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678973    6.617052   10.120586    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.332084    6.262206   10.891396    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.995139    5.844082   11.628559    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767883    5.510453   12.554669    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490895    5.115993   13.324725    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179997    4.764831   14.159090    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.629115    6.595495   15.001475    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866326    4.399745   15.014262    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.390412    6.228766   15.795724    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.140553    5.887116   16.659967    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.764458    5.506115   17.574596    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472443    5.118019   18.235840    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.103834    4.714755   18.919103    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:03:17  -109.904989  -3.38
iter:   2 04:03:53  -110.227005  -3.43  -2.89
iter:   3 04:04:27  -109.895733  -3.73  -2.42
iter:   4 04:05:02  -109.867601  -4.63  -2.93
iter:   5 04:05:37  -109.866584c -5.47  -3.51
iter:   6 04:06:12  -109.866358c -5.58  -3.63
iter:   7 04:06:47  -109.866440c -5.73  -3.81
iter:   8 04:07:22  -109.866562c -6.02  -3.96
iter:   9 04:07:57  -109.866400c -6.26  -4.05c
iter:  10 04:08:33  -109.866706c -6.45  -4.19c
iter:  11 04:09:07  -109.866293c -6.61  -4.00c
iter:  12 04:09:42  -109.866292c -6.95  -4.40c
iter:  13 04:10:13  -109.866255c -7.30  -4.50c
iter:  14 04:11:02  -109.866253c -7.26  -4.58c
iter:  15 04:11:52  -109.866272c -7.40c -4.73c

Converged after 15 iterations.

Dipole moment: (3.349481, -0.638478, 0.066354) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -191.522698
Potential:      +25.616545
External:        +0.000000
XC:             +59.974698
Entropy (-ST):   -2.124981
Local:           -2.872326
--------------------------
Free energy:   -110.928763
Extrapolated:  -109.866272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57880    1.48608
  0   285     -0.56246    1.42124
  0   286     -0.52406    1.25167
  0   287     -0.50571    1.16395

  1   284     -0.54415    1.34315
  1   285     -0.53201    1.28854
  1   286     -0.48134    1.04359
  1   287     -0.46692    0.97152


Fermi level: -0.47262

No gap

Forces in eV/Ang:
  0 Pd    0.00463    0.01166   -0.01591
  1 Pd    0.00225    0.01437    0.00754
  2 Au    0.01153   -0.00792    0.01277
  3 Pd    0.00408    0.00277    0.01884
  4 Pd    0.00168   -0.00201    0.00232
  5 Pd    0.00934   -0.00618    0.00853
  6 Au   -0.00984   -0.01527    0.02732
  7 Pd    0.00505    0.00124   -0.01321
  8 Pd   -0.00840    0.00050    0.00742
  9 Pd   -0.00335   -0.00432    0.01210
 10 Pd   -0.00120    0.00548   -0.01183
 11 Pd    0.00284    0.00356   -0.02263
 12 Pd   -0.00835   -0.00501    0.01331
 13 Pd    0.01166    0.00484    0.00250
 14 Pd    0.01297   -0.00944    0.00431
 15 Pd   -0.00358   -0.00385   -0.00961
 16 Pd    0.01011    0.01146   -0.01971
 17 Pd   -0.00521    0.00544    0.01087
 18 Pd   -0.00527   -0.00035   -0.00804
 19 Pd   -0.00917   -0.00247   -0.00867
 20 Pd   -0.00302   -0.00268    0.00301
 21 Pd   -0.00565    0.00968   -0.00259
 22 Au    0.00559   -0.00523   -0.02635
 23 Pd   -0.00278   -0.00326   -0.00418
 24 Au    0.00039    0.02147    0.02426
 25 Pd    0.00431    0.00853    0.02113
 26 Pd    0.00439   -0.01001    0.00100
 27 Au    0.01466    0.00840    0.00100
 28 Pd    0.00580    0.00270    0.03066
 29 Pd   -0.01250    0.00491   -0.00635
 30 Pd   -0.01173   -0.00681   -0.00642
 31 Pd    0.00690   -0.00608    0.01125
 32 Pd   -0.00150   -0.00926    0.01062
 33 Au    0.00141   -0.00923   -0.03755
 34 Pd   -0.01077   -0.00934   -0.01512
 35 Au   -0.02365    0.00601    0.00437
 36 Pd   -0.00106   -0.00449   -0.01956
 37 Pd    0.00597    0.00238    0.01177

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.883    19.882   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.690    88.690   1.4% ||
Hamiltonian:                                13.953     0.118   0.0% |
 Atomic:                                     1.925     0.994   0.0% |
  XC Correction:                             0.931     0.931   0.0% |
 Calculate atomic Hamiltonians:              7.222     7.222   0.1% |
 Communicate:                                0.031     0.031   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 4.596     4.596   0.1% |
LCAO initialization:                        68.470     0.393   0.0% |
 LCAO eigensolver:                           4.382     0.001   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.104     0.104   0.0% |
  Orbital Layouts:                           0.295     0.295   0.0% |
  Potential matrix:                          3.881     3.881   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              62.625    62.625   1.0% |
 Set positions (LCAO WFS):                   1.069     0.217   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.578     0.578   0.0% |
  ST tci:                                    0.212     0.212   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.454     0.454   0.0% |
Redistribute:                                0.192     0.192   0.0% |
SCF-cycle:                                5926.124   192.076   3.1% ||
 Davidson:                                4974.724   949.795  15.4% |-----|
  Apply H:                                 514.759   502.634   8.2% |--|
   HMM T:                                   12.125    12.125   0.2% |
  Subspace diag:                           870.859     0.042   0.0% |
   calc_h_matrix:                          651.666   133.556   2.2% ||
    Apply H:                               518.109   505.084   8.2% |--|
     HMM T:                                 13.025    13.025   0.2% |
   diagonalize:                             14.946    14.946   0.2% |
   rotate_psi:                             204.205   204.205   3.3% ||
  calc. matrices:                         1789.387   768.380  12.5% |----|
   Apply H:                               1021.007   996.654  16.2% |-----|
    HMM T:                                  24.354    24.354   0.4% |
  diagonalize:                             501.857   501.857   8.2% |--|
  rotate_psi:                              348.066   348.066   5.7% |-|
 Density:                                  460.222     0.008   0.0% |
  Atomic density matrices:                   1.488     1.488   0.0% |
  Mix:                                     190.500   190.500   3.1% ||
  Multipole moments:                         0.093     0.093   0.0% |
  Pseudo density:                          268.132   268.125   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              279.414     2.251   0.0% |
  Atomic:                                   42.493    23.044   0.4% |
   XC Correction:                           19.449    19.449   0.3% |
  Calculate atomic Hamiltonians:           144.143   144.143   2.3% ||
  Communicate:                               0.852     0.852   0.0% |
  Poisson:                                   1.144     1.144   0.0% |
  XC 3D grid:                               88.530    88.530   1.4% ||
 Orthonormalize:                            19.688     0.004   0.0% |
  calc_s_matrix:                             3.259     3.259   0.1% |
  inverse-cholesky:                          0.275     0.275   0.0% |
  projections:                              11.397    11.397   0.2% |
  rotate_psi_s:                              4.754     4.754   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      33.827    33.827   0.5% |
-------------------------------------------------------------------
Total:                                              6151.593 100.0%

Memory usage: 896.95 MiB
Date: Mon Mar 27 04:12:07 2023
