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

User:   lacmarco@node492.cluster
Date:   Mon Mar 27 07:46:44 2023
Arch:   x86_64
Pid:    33385
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: -8387214.729386

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: 176.17 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 07:48:54  -144.946090
iter:   2 07:49:47  -136.523592  -1.30  -1.21
iter:   3 07:50:37  -137.805750  -1.57  -1.26
iter:   4 07:51:27  -150.517004  -1.04  -1.26
iter:   5 07:52:18  -132.508175  -0.62  -1.26
iter:   6 07:53:09  -121.954493  -1.48  -1.63
iter:   7 07:54:00  -114.506455  -1.63  -1.78
iter:   8 07:54:50  -113.755106  -2.47  -1.82
iter:   9 07:55:41  -114.690141  -2.20  -1.88
iter:  10 07:56:32  -112.510073  -2.34  -1.90
iter:  11 07:57:21  -112.205837  -2.42  -2.08
iter:  12 07:58:10  -112.026242  -3.21  -2.15
iter:  13 07:59:02  -111.964851c -3.41  -2.19
iter:  14 07:59:52  -112.257033  -2.90  -2.23
iter:  15 08:00:42  -112.008766  -3.10  -2.25
iter:  16 08:01:31  -111.828286  -3.40  -2.32
iter:  17 08:02:21  -111.789745c -3.70  -2.49
iter:  18 08:03:11  -111.769862c -3.80  -2.65
iter:  19 08:04:01  -111.764806c -3.90  -2.76
iter:  20 08:04:52  -111.761472c -4.23  -2.89
iter:  21 08:05:42  -111.798634c -4.25  -2.99
iter:  22 08:06:32  -111.760387c -4.37  -2.80
iter:  23 08:07:21  -111.757974c -4.79  -3.17
iter:  24 08:08:12  -111.755866c -5.00  -3.26
iter:  25 08:09:03  -111.755060c -5.28  -3.48
iter:  26 08:09:52  -111.754811c -5.50  -3.65
iter:  27 08:10:43  -111.755057c -5.81  -3.78
iter:  28 08:11:33  -111.754923c -6.14  -3.76
iter:  29 08:12:23  -111.754819c -6.08  -3.82
iter:  30 08:13:13  -111.754876c -6.74  -3.99
iter:  31 08:14:03  -111.754800c -6.48  -4.07c
iter:  32 08:14:53  -111.754754c -6.52  -4.21c
iter:  33 08:15:43  -111.754711c -7.01  -4.34c
iter:  34 08:16:33  -111.754689c -7.28  -4.48c
iter:  35 08:17:24  -111.754707c -7.49c -4.59c

Converged after 35 iterations.

Dipole moment: (-0.888932, -0.662352, 0.122835) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -183.148608
Potential:      +19.294438
External:        +0.000000
XC:             +55.989941
Entropy (-ST):   -2.169105
Local:           -2.805926
--------------------------
Free energy:   -112.839259
Extrapolated:  -111.754707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39113    1.43993
  0   291     -0.36317    1.32063
  0   292     -0.32202    1.12592
  0   293     -0.31746    1.10340

  1   290     -0.36156    1.31338
  1   291     -0.34726    1.24751
  1   292     -0.33062    1.16795
  1   293     -0.29274    0.98020


Fermi level: -0.29670

No gap

Forces in eV/Ang:
  0 Pd    0.17179    0.04609    0.27375
  1 Au    0.10497    0.06736   -0.26470
  2 Pd   -0.08406   -0.03418   -0.00889
  3 Pd    0.24998    0.10403   -0.02372
  4 Pd   -0.20668    0.05394   -0.28481
  5 Pd   -0.27974    0.14495   -0.30242
  6 Pd    0.09268    0.28690    0.10330
  7 Au   -0.26013    0.10608    0.02331
  8 Pd    0.04630   -0.03465    0.04270
  9 Au    0.18036    0.16167    0.02609
 10 Pd   -0.01266   -0.01754    0.23558
 11 Pd    0.12775    0.19840    0.18115
 12 Pd   -0.08747    0.11067    0.24009
 13 Pd    0.04121    0.06078    0.15084
 14 Pd   -0.01667    0.09996    0.11329
 15 Pd    0.02006   -0.13234    0.02672
 16 Pd    0.01433    0.25533   -0.28077
 17 Pd   -0.01637   -0.19271    0.04954
 18 Pd    0.19355    0.39644    0.17796
 19 Pd    0.02241   -0.31890    0.24637
 20 Pd    0.01060    0.11112   -0.08659
 21 Pd   -0.00898   -0.07406   -0.07568
 22 Au   -0.22584    0.22203    0.51042
 23 Pd    0.12698    0.14878   -0.27697
 24 Pd    0.13340   -0.00728    0.12196
 25 Pd    0.09720   -0.30500   -0.11212
 26 Pd   -0.04241    0.05725   -0.23535
 27 Au   -0.30277   -0.30806   -0.44974
 28 Pd   -0.06800   -0.32363    0.11649
 29 Au    0.08559   -0.24053    0.05253
 30 Pd    0.06872   -0.11739    0.11983
 31 Pd   -0.09046    0.11436    0.07283
 32 Pd    0.01689   -0.16349   -0.29518
 33 Pd   -0.15071    0.00759   -0.11137
 34 Au    0.04574   -0.13989   -0.08562
 35 Au    0.27444   -0.01710    0.66715
 36 Pd    0.04789   -0.21018   -0.03207
 37 Pd   -0.16248   -0.16702   -0.27766
 38 Pd   -0.15711    0.05445   -0.30591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296828    0.004609   10.096389    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084978    2.204948   10.042544    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578994    4.026638   10.887350    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817565    1.842247   10.885868    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258980    3.669081   11.678983    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456843    1.479970   11.677223    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.981166    3.326008   12.537019    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151052    1.109714   12.529021    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694614    2.927484   13.350185    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913187    0.748904   13.348524    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380966    2.562827   14.188698    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600175    0.386209   14.183255    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065734    2.209279   15.008374    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283770    0.006078   14.999450    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790901    1.841839   15.814919    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589406    4.016821   15.806262    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486249    1.491008   16.594739    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278012    3.644416   16.627770    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196421    1.138750   17.459837    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974138    3.265428   17.466678    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896211    0.743849   18.252607    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689085    2.923544   18.253699    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.564816    0.388571   19.131533    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394931    2.579459   19.052795    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882654    4.395696   10.081210    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673867    6.564136   10.057802    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377992    6.233992   10.864705    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.044204    5.831093   11.662490    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759931    5.463167   12.538339    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.493376    5.105108   13.351168    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183937    4.751054   14.177123    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655101    6.606072   14.991648    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871003    4.380075   14.954847    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367162    6.229027   15.792453    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.079055    5.847909   16.614254    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.794174    5.493820   17.508756    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489605    5.108143   18.258059    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160817    4.746091   19.052725    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.956187    6.966450   19.049901    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 08:18:38  -114.402384  -1.60
iter:   2 08:19:28  -128.250606  -1.67  -2.01
iter:   3 08:20:18  -113.299878  -2.20  -1.64
iter:   4 08:21:08  -112.166969  -2.61  -2.19
iter:   5 08:21:58  -112.089787  -3.29  -2.52
iter:   6 08:22:48  -112.034098c -3.29  -2.62
iter:   7 08:23:41  -112.039151c -3.72  -2.82
iter:   8 08:24:32  -112.011617c -4.08  -2.80
iter:   9 08:25:21  -112.011976c -4.62  -3.03
iter:  10 08:26:10  -112.006814c -4.68  -3.06
iter:  11 08:27:00  -112.005777c -4.55  -3.20
iter:  12 08:27:50  -112.006045c -4.94  -3.35
iter:  13 08:28:39  -112.006124c -5.43  -3.46
iter:  14 08:29:28  -112.005581c -5.17  -3.49
iter:  15 08:30:19  -112.004649c -5.53  -3.59
iter:  16 08:31:09  -112.004606c -5.68  -3.76
iter:  17 08:31:59  -112.004409c -6.13  -3.81
iter:  18 08:32:48  -112.004373c -6.35  -3.89
iter:  19 08:33:39  -112.004247c -6.38  -3.97
iter:  20 08:34:28  -112.004168c -6.34  -4.08c
iter:  21 08:35:18  -112.004182c -7.03  -4.15c
iter:  22 08:36:10  -112.004177c -7.00  -4.19c
iter:  23 08:37:00  -112.004252c -7.05  -4.28c
iter:  24 08:37:50  -112.004289c -6.83  -4.39c
iter:  25 08:38:40  -112.004305c -7.36  -4.47c
iter:  26 08:39:30  -112.004289c -7.45c -4.59c

Converged after 26 iterations.

Dipole moment: (-1.165503, -1.002162, 0.160209) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.272017
Potential:      +26.195548
External:        +0.000000
XC:             +56.983859
Entropy (-ST):   -2.161540
Local:           -2.830909
--------------------------
Free energy:   -113.085059
Extrapolated:  -112.004289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40360    1.43561
  0   291     -0.37635    1.31901
  0   292     -0.33923    1.14391
  0   293     -0.33045    1.10069

  1   290     -0.37027    1.29145
  1   291     -0.35252    1.20828
  1   292     -0.34276    1.16114
  1   293     -0.30664    0.98199


Fermi level: -0.31024

No gap

Forces in eV/Ang:
  0 Pd    0.15878    0.05936    0.13801
  1 Au    0.15069    0.00705   -0.02651
  2 Pd   -0.01512    0.02454   -0.04362
  3 Pd    0.01891    0.02679   -0.04601
  4 Pd   -0.11654   -0.06338   -0.19119
  5 Pd   -0.10188    0.02727   -0.14352
  6 Pd   -0.10678   -0.07286   -0.03644
  7 Au   -0.01496    0.01850    0.05145
  8 Pd    0.07622   -0.04345    0.04110
  9 Au   -0.08250   -0.04250   -0.02873
 10 Pd    0.05061   -0.00149   -0.03526
 11 Pd    0.09149   -0.04254   -0.02594
 12 Pd    0.00626   -0.00098    0.01614
 13 Pd    0.03500   -0.04795   -0.01293
 14 Pd   -0.04291    0.03928    0.03541
 15 Pd   -0.09132    0.06556    0.02649
 16 Pd   -0.01884   -0.08778    0.08552
 17 Pd    0.02333    0.04305   -0.05338
 18 Pd    0.06894    0.00412    0.17626
 19 Pd    0.09878    0.01051    0.17104
 20 Pd    0.05279   -0.02188    0.02309
 21 Pd    0.01839   -0.07054    0.01950
 22 Au   -0.09521    0.08472    0.16434
 23 Pd    0.01079    0.00755   -0.12137
 24 Pd    0.10232   -0.04155    0.00474
 25 Pd    0.04569   -0.05395    0.04744
 26 Pd   -0.09106    0.05331   -0.10124
 27 Au   -0.21123   -0.02223   -0.15773
 28 Pd    0.00831    0.11435    0.03290
 29 Au    0.04980    0.04573   -0.04909
 30 Pd   -0.00930   -0.00537   -0.03129
 31 Pd   -0.08329   -0.02921    0.05939
 32 Pd    0.07996   -0.00047    0.13601
 33 Pd    0.00980    0.03937    0.06650
 34 Au    0.06992    0.02966    0.00597
 35 Au    0.01957   -0.00473    0.27537
 36 Pd    0.07846   -0.04433   -0.03532
 37 Pd   -0.07626   -0.05408   -0.18786
 38 Pd   -0.16755    0.04945   -0.23236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.321293    0.013312   10.120692    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.106776    2.207493   10.032694    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575010    4.028935   10.881565    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.826086    1.848208   10.879415    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239056    3.662308   11.647622    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437005    1.486992   11.651515    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969800    3.323716   12.534891    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142788    1.114667   12.536158    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705475    2.921091   13.356475    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907061    0.747428   13.345493    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387117    2.562208   14.189952    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614974    0.385625   14.184370    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064397    2.211857   15.016299    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289244    0.001442   15.001483    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785016    1.849295   15.822206    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578239    4.021958   15.810297    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484195    1.486040   16.598797    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280589    3.645204   16.622167    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209948    1.148959   17.486683    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987295    3.258980   17.494529    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903208    0.743771   18.253440    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691213    2.912730   18.254339    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.547147    0.404810   19.164979    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.399410    2.584056   19.030537    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.898973    4.390215   10.084794    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682073    6.549799   10.061119    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365333    6.242195   10.846033    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.009846    5.820731   11.631371    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759331    5.469858   12.545384    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.501823    5.105071   13.346185    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184429    4.747501   14.176056    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642260    6.605137   15.001007    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881623    4.376021   14.964998    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364732    6.234238   15.798222    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.089097    5.848279   16.612924    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.803376    5.492798   17.560202    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500790    5.097351   18.252767    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147114    4.735108   19.021963    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.930962    6.974092   19.012769    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 08:40:46  -114.597353  -1.94
iter:   2 08:41:36  -131.889023  -1.53  -2.00
iter:   3 08:42:25  -114.381458  -2.07  -1.61
iter:   4 08:43:14  -112.500606  -2.60  -2.11
iter:   5 08:44:06  -112.147633  -3.19  -2.48
iter:   6 08:44:55  -112.147651  -3.98  -2.79
iter:   7 08:45:45  -112.107349c -4.03  -2.81
iter:   8 08:46:36  -112.099223c -4.46  -3.02
iter:   9 08:47:27  -112.096353c -4.39  -3.14
iter:  10 08:48:17  -112.095218c -4.97  -3.29
iter:  11 08:49:08  -112.095266c -5.26  -3.37
iter:  12 08:49:59  -112.100225c -4.78  -3.41
iter:  13 08:50:49  -112.094248c -5.47  -3.27
iter:  14 08:51:40  -112.094387c -5.82  -3.72
iter:  15 08:52:31  -112.094096c -6.04  -3.75
iter:  16 08:53:22  -112.093723c -5.72  -3.89
iter:  17 08:54:15  -112.093778c -6.44  -4.19c
iter:  18 08:55:07  -112.093719c -6.70  -4.20c
iter:  19 08:56:04  -112.093771c -6.80  -4.26c
iter:  20 08:56:56  -112.093743c -7.06  -4.21c
iter:  21 08:57:47  -112.093768c -7.12  -4.41c
iter:  22 08:58:39  -112.093784c -7.26  -4.55c
iter:  23 08:59:31  -112.093800c -7.54c -4.69c

Converged after 23 iterations.

Dipole moment: (-0.795726, -1.319065, 0.193877) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.794285
Potential:      +27.312313
External:        +0.000000
XC:             +57.267674
Entropy (-ST):   -2.149975
Local:           -2.804515
--------------------------
Free energy:   -113.168787
Extrapolated:  -112.093800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41358    1.43988
  0   291     -0.38414    1.31390
  0   292     -0.34896    1.14785
  0   293     -0.33962    1.10189

  1   290     -0.37658    1.27941
  1   291     -0.35864    1.19483
  1   292     -0.34802    1.14326
  1   293     -0.31256    0.96699


Fermi level: -0.31917

No gap

Forces in eV/Ang:
  0 Pd    0.13109    0.05108    0.04722
  1 Au    0.11253   -0.02494    0.03512
  2 Pd   -0.00885    0.03057   -0.00924
  3 Pd   -0.05707    0.00112   -0.01056
  4 Pd   -0.05837   -0.08199   -0.12437
  5 Pd    0.01839   -0.02423   -0.05045
  6 Pd   -0.03690   -0.00911   -0.01433
  7 Au   -0.03251   -0.00793    0.01494
  8 Pd   -0.00501   -0.00183    0.00868
  9 Au   -0.01033   -0.01018    0.02814
 10 Pd    0.00131    0.01701   -0.04497
 11 Pd   -0.00132   -0.03892   -0.05139
 12 Pd    0.03745   -0.01305    0.03423
 13 Pd    0.00197   -0.03993   -0.01518
 14 Pd   -0.02234   -0.05318   -0.03534
 15 Pd   -0.00977    0.05104    0.01362
 16 Pd    0.00612   -0.08019    0.06136
 17 Pd    0.02752    0.02241   -0.13963
 18 Pd    0.05908   -0.03191    0.02589
 19 Pd    0.05057    0.07826    0.08501
 20 Pd    0.02478   -0.07003    0.04989
 21 Pd    0.03768   -0.01153    0.03934
 22 Au   -0.05431   -0.00762    0.05503
 23 Pd   -0.04795   -0.03220   -0.03800
 24 Pd    0.04441    0.00336    0.02700
 25 Pd    0.00721    0.04420    0.03986
 26 Pd   -0.08402    0.03208   -0.05211
 27 Au   -0.03793   -0.01172   -0.04355
 28 Pd   -0.06167    0.03583    0.01245
 29 Au    0.01450    0.07028   -0.01914
 30 Pd    0.01788    0.01824   -0.05690
 31 Pd   -0.01020   -0.02645    0.07475
 32 Pd    0.00634    0.00704    0.10748
 33 Pd    0.03814    0.02509    0.04044
 34 Au    0.02318    0.01122   -0.06583
 35 Au    0.00219   -0.00118    0.12886
 36 Pd    0.01771    0.01927   -0.03425
 37 Pd   -0.00618    0.01019   -0.08611
 38 Pd   -0.13373    0.04542   -0.04681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352798    0.024996   10.140321    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.133413    2.205373   10.031017    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571004    4.034030   10.878092    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823596    1.851925   10.875285    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.220096    3.647861   11.613213    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.429212    1.487634   11.630471    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961698    3.326004   12.533529    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.130872    1.116644   12.541202    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708882    2.918206   13.360549    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906260    0.747851   13.349429    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389103    2.564457   14.186839    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621507    0.382310   14.179336    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068591    2.212326   15.028069    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291960   -0.005483   15.002063    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779294    1.844742   15.820661    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573406    4.029704   15.814187    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484738    1.475607   16.605529    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285563    3.646033   16.598805    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226764    1.153323   17.502220    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999958    3.264448   17.520915    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909583    0.734280   18.260335    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697784    2.906259   18.259656    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.529261    0.412271   19.192488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395161    2.582705   19.012989    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913398    4.388879   10.092169    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687378    6.547505   10.066808    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347167    6.250855   10.828030    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.988023    5.810719   11.607393    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748212    5.472683   12.551456    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.508191    5.112544   13.342344    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188521    4.747445   14.168482    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.635094    6.602392   15.017106    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886310    4.373293   14.980840    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367699    6.240043   15.804802    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.096743    5.848007   16.600629    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.810966    5.492014   17.607746    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.507960    5.093688   18.245089    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139189    4.730605   18.993979    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.899019    6.984662   18.988586    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 09:00:46  -113.211380  -2.05
iter:   2 09:01:38  -115.532448  -2.10  -2.18
iter:   3 09:02:30  -113.562555  -2.46  -2.02
iter:   4 09:03:22  -112.203969  -3.14  -2.18
iter:   5 09:04:13  -112.150669  -3.66  -2.82
iter:   6 09:05:04  -112.144320c -4.24  -2.97
iter:   7 09:05:56  -112.137530c -4.35  -3.08
iter:   8 09:06:50  -112.136375c -4.63  -3.24
iter:   9 09:07:45  -112.135622c -4.99  -3.34
iter:  10 09:08:38  -112.135215c -5.22  -3.43
iter:  11 09:09:33  -112.135984c -5.31  -3.55
iter:  12 09:10:25  -112.134891c -5.35  -3.52
iter:  13 09:11:18  -112.134676c -5.93  -3.71
iter:  14 09:12:10  -112.134667c -6.09  -3.85
iter:  15 09:13:04  -112.134626c -6.05  -3.96
iter:  16 09:13:57  -112.134548c -6.28  -4.11c
iter:  17 09:14:49  -112.134420c -6.44  -4.19c
iter:  18 09:15:42  -112.134438c -6.88  -4.33c
iter:  19 09:16:37  -112.134395c -7.20  -4.28c
iter:  20 09:17:29  -112.134403c -7.02  -4.41c
iter:  21 09:18:21  -112.134428c -7.23  -4.53c
iter:  22 09:19:14  -112.134450c -7.49c -4.84c

Converged after 22 iterations.

Dipole moment: (-0.474443, -1.886812, 0.256295) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.447998
Potential:      +27.765342
External:        +0.000000
XC:             +57.410647
Entropy (-ST):   -2.138232
Local:           -2.793324
--------------------------
Free energy:   -113.203566
Extrapolated:  -112.134450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42471    1.44396
  0   291     -0.39561    1.32000
  0   292     -0.35663    1.13588
  0   293     -0.34995    1.10295

  1   290     -0.38520    1.27251
  1   291     -0.36806    1.19151
  1   292     -0.35128    1.10953
  1   293     -0.31954    0.95135


Fermi level: -0.32928

No gap

Forces in eV/Ang:
  0 Pd    0.05713    0.01402   -0.06515
  1 Au    0.03985   -0.00981    0.03011
  2 Pd   -0.00709    0.00898    0.02218
  3 Pd   -0.02209   -0.00858    0.02452
  4 Pd    0.00889   -0.02751   -0.04847
  5 Pd    0.02489   -0.04937    0.00900
  6 Pd   -0.01735   -0.02026    0.03130
  7 Au    0.03207    0.00863    0.06503
  8 Pd   -0.01955    0.04186   -0.01261
  9 Au   -0.04987    0.00240    0.02930
 10 Pd   -0.03626    0.00991   -0.05051
 11 Pd   -0.00970   -0.00908   -0.05347
 12 Pd    0.03123   -0.03108   -0.02048
 13 Pd   -0.00839    0.01715   -0.03594
 14 Pd    0.03152   -0.04037    0.01050
 15 Pd    0.01433   -0.01030   -0.00242
 16 Pd    0.00864   -0.02362   -0.00719
 17 Pd    0.00474   -0.01026   -0.07067
 18 Pd    0.02015   -0.02696   -0.03780
 19 Pd    0.03235    0.04802    0.01702
 20 Pd   -0.00631   -0.01767    0.05014
 21 Pd    0.00990    0.00909    0.01312
 22 Au   -0.02604   -0.05092   -0.00122
 23 Pd   -0.03610   -0.00888   -0.00289
 24 Pd   -0.00472    0.03659   -0.00711
 25 Pd   -0.01713    0.07283    0.03651
 26 Pd   -0.00328   -0.00660   -0.00514
 27 Au   -0.00350   -0.00546    0.00636
 28 Pd   -0.02232    0.01959    0.03179
 29 Au   -0.02057    0.02143   -0.00739
 30 Pd    0.00488    0.00882   -0.09763
 31 Pd    0.02293   -0.04610    0.03356
 32 Pd    0.00213   -0.00834    0.05555
 33 Pd    0.04805    0.00080   -0.00959
 34 Au    0.01196    0.00884   -0.02346
 35 Au   -0.05582    0.01514    0.03363
 36 Pd    0.00195    0.01797   -0.00344
 37 Pd    0.01774    0.03091   -0.01032
 38 Pd   -0.05793    0.01491    0.06237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367409    0.029466   10.138144    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.144683    2.204140   10.033039    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568935    4.036082   10.879804    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821681    1.852203   10.877082    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.215979    3.641649   11.598399    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.428857    1.482558   11.625371    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957712    3.324639   12.537279    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.131393    1.118656   12.550543    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707888    2.922317   13.360242    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900185    0.748602   13.353613    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385362    2.565985   14.180867    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.622750    0.381144   14.172490    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072829    2.209089   15.028858    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291869   -0.004737   14.998337    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781713    1.839724   15.822424    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573679    4.029766   15.814911    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485811    1.471285   16.605292    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287144    3.644417   16.585771    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233622    1.152574   17.502516    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007038    3.269991   17.530121    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910409    0.730727   18.267500    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700279    2.905345   18.262035    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.521151    0.409006   19.200767    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390620    2.582081   19.007346    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.916779    4.392759   10.093198    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687013    6.554249   10.072164    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342615    6.252264   10.822363    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.980742    5.806737   11.600692    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743247    5.475042   12.557189    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.507577    5.115810   13.340606    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190083    4.747961   14.155478    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.635577    6.596544   15.024875    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888094    4.371067   14.990228    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373521    6.241519   15.804838    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.100312    5.848653   16.595219    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.806861    5.493610   17.625418    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.510294    5.093972   18.242876    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138641    4.732432   18.985039    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.884230    6.989000   18.988748    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 09:20:35  -112.248294  -2.81
iter:   2 09:21:26  -113.538979  -2.92  -2.68
iter:   3 09:22:18  -112.200420  -3.26  -2.17
iter:   4 09:23:10  -112.149789  -4.09  -2.87
iter:   5 09:24:02  -112.149711c -4.60  -3.34
iter:   6 09:24:53  -112.147273c -5.04  -3.32
iter:   7 09:25:43  -112.146779c -5.05  -3.53
iter:   8 09:26:35  -112.146318c -5.44  -3.65
iter:   9 09:27:29  -112.146186c -5.67  -3.82
iter:  10 09:28:21  -112.146389c -5.87  -3.95
iter:  11 09:29:13  -112.146116c -6.20  -3.87
iter:  12 09:30:04  -112.146085c -6.49  -4.09c
iter:  13 09:30:56  -112.146086c -6.85  -4.26c
iter:  14 09:31:47  -112.146056c -6.69  -4.27c
iter:  15 09:32:41  -112.146024c -7.00  -4.47c
iter:  16 09:33:35  -112.146017c -7.31  -4.53c
iter:  17 09:34:26  -112.146007c -7.62c -4.59c

Converged after 17 iterations.

Dipole moment: (-0.370297, -2.246371, 0.296327) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.763954
Potential:      +27.994742
External:        +0.000000
XC:             +57.471053
Entropy (-ST):   -2.134419
Local:           -2.780638
--------------------------
Free energy:   -113.213216
Extrapolated:  -112.146007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42812    1.44403
  0   291     -0.39992    1.32411
  0   292     -0.35798    1.12586
  0   293     -0.35310    1.10176

  1   290     -0.38818    1.27059
  1   291     -0.37097    1.18918
  1   292     -0.35257    1.09914
  1   293     -0.32156    0.94446


Fermi level: -0.33268

No gap

Forces in eV/Ang:
  0 Pd    0.00878    0.00734   -0.03270
  1 Au    0.00842    0.01023    0.02211
  2 Pd   -0.00925    0.00412    0.01915
  3 Pd    0.00981    0.00164    0.03507
  4 Pd    0.01304   -0.00931   -0.01860
  5 Pd    0.02516   -0.03095    0.01028
  6 Pd    0.01779    0.00532    0.00704
  7 Au   -0.00407   -0.00687   -0.01521
  8 Pd   -0.03054    0.01026   -0.01293
  9 Au    0.01009   -0.00477    0.02421
 10 Pd   -0.02607    0.01282   -0.03678
 11 Pd   -0.02876    0.00980   -0.03681
 12 Pd    0.01271   -0.00338    0.00967
 13 Pd   -0.01164    0.01024   -0.00636
 14 Pd    0.02444   -0.02470    0.01764
 15 Pd    0.01218   -0.01424    0.01078
 16 Pd    0.01159    0.00109   -0.01850
 17 Pd    0.01370   -0.00817   -0.01445
 18 Pd   -0.00996   -0.00874   -0.02547
 19 Pd    0.00016   -0.00176   -0.01180
 20 Pd   -0.01783    0.00550    0.02334
 21 Pd    0.00039    0.00656    0.00211
 22 Au   -0.01332   -0.02272   -0.02432
 23 Pd   -0.00897    0.00069   -0.00823
 24 Pd   -0.01358    0.02969    0.00194
 25 Pd   -0.00449    0.03550    0.03348
 26 Pd   -0.00054   -0.01711    0.01374
 27 Au    0.04177    0.01180   -0.02509
 28 Pd   -0.01482   -0.00596    0.01360
 29 Au   -0.00800    0.00998   -0.01257
 30 Pd   -0.00200   -0.00151   -0.04022
 31 Pd    0.02355   -0.02944    0.02275
 32 Pd   -0.00860   -0.01080    0.01842
 33 Pd    0.02881   -0.01549   -0.02077
 34 Au   -0.00314    0.00533   -0.01267
 35 Au   -0.02780    0.01652    0.01429
 36 Pd   -0.02240   -0.00017   -0.00769
 37 Pd    0.01220    0.00569    0.00293
 38 Pd   -0.01093    0.00858    0.05836

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373287    0.031967   10.133524    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.149582    2.205200   10.036682    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567055    4.037352   10.882740    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.822443    1.852576   10.882243    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.216222    3.638318   11.591025    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.431967    1.476925   11.624902    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958599    3.324601   12.539068    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.130970    1.118273   12.551172    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703668    2.924686   13.358524    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899535    0.747901   13.358005    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380945    2.568193   14.173878    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619416    0.381901   14.165311    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075834    2.207688   15.030424    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290357   -0.003374   14.996324    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785564    1.835006   15.825406    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575059    4.028175   15.816712    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487633    1.469736   16.603178    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289599    3.643116   16.579863    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.234363    1.150993   17.499733    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009415    3.271491   17.531658    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908396    0.730324   18.272850    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701125    2.905741   18.263119    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.516758    0.405221   19.200160    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388094    2.581948   19.004258    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.916218    4.397762   10.093749    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686447    6.560938   10.078527    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.340870    6.250500   10.822363    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.983793    5.807310   11.594893    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739843    5.475470   12.560723    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.506487    5.118425   13.338157    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190185    4.747933   14.146159    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.638662    6.590696   15.030419    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887704    4.369036   14.996088    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379224    6.239952   15.802320    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.101129    5.849749   16.591985    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801877    5.496318   17.633166    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508135    5.093946   18.241046    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139933    4.733571   18.982289    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.877963    6.991588   18.996015    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 09:35:47  -112.194141  -3.14
iter:   2 09:36:40  -113.094981  -3.20  -2.84
iter:   3 09:37:34  -112.159859  -3.57  -2.24
iter:   4 09:38:27  -112.151870  -4.47  -3.21
iter:   5 09:39:21  -112.151884c -5.07  -3.51
iter:   6 09:40:13  -112.151402c -5.28  -3.54
iter:   7 09:41:05  -112.151393c -5.43  -3.72
iter:   8 09:41:58  -112.151273c -5.90  -3.89
iter:   9 09:42:52  -112.151386c -6.03  -4.00c
iter:  10 09:43:46  -112.151081c -6.28  -3.91
iter:  11 09:44:37  -112.151085c -6.51  -4.19c
iter:  12 09:45:30  -112.151066c -6.69  -4.23c
iter:  13 09:46:24  -112.151044c -7.00  -4.28c
iter:  14 09:47:17  -112.151029c -7.03  -4.49c
iter:  15 09:48:11  -112.151027c -7.31  -4.68c
iter:  16 09:49:05  -112.151026c -7.59c -4.77c

Converged after 16 iterations.

Dipole moment: (-0.432090, -2.541920, 0.329395) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.835137
Potential:      +28.055233
External:        +0.000000
XC:             +57.478043
Entropy (-ST):   -2.133757
Local:           -2.782287
--------------------------
Free energy:   -113.217905
Extrapolated:  -112.151026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42875    1.44574
  0   291     -0.40058    1.32615
  0   292     -0.35711    1.12059
  0   293     -0.35317    1.10112

  1   290     -0.38800    1.26885
  1   291     -0.37103    1.18849
  1   292     -0.35298    1.10015
  1   293     -0.32102    0.94079


Fermi level: -0.33288

No gap

Forces in eV/Ang:
  0 Pd    0.00202    0.01174   -0.02956
  1 Au   -0.00193    0.01923    0.00129
  2 Pd   -0.00863   -0.00494    0.00839
  3 Pd    0.01924    0.00775    0.02073
  4 Pd    0.00725    0.00702   -0.01145
  5 Pd    0.00197    0.00153   -0.00369
  6 Pd    0.00990    0.00796    0.00632
  7 Au   -0.00097    0.00488   -0.01153
  8 Pd   -0.00752    0.00393    0.01228
  9 Au    0.00140    0.00526    0.02438
 10 Pd   -0.00579    0.00388   -0.01607
 11 Pd    0.00252    0.00985   -0.01211
 12 Pd   -0.00133   -0.00475    0.00321
 13 Pd   -0.00519    0.00481   -0.00257
 14 Pd    0.01054   -0.00908    0.01675
 15 Pd    0.00348   -0.01146   -0.00000
 16 Pd    0.00692    0.01109   -0.02407
 17 Pd    0.00819   -0.00299   -0.00045
 18 Pd   -0.01575   -0.00361    0.00245
 19 Pd   -0.00906   -0.01623   -0.01023
 20 Pd   -0.01319    0.00484    0.00647
 21 Pd   -0.00454   -0.00006    0.00255
 22 Au    0.00569   -0.00283   -0.02685
 23 Pd    0.00258   -0.00116   -0.01267
 24 Pd    0.00474    0.00972   -0.00022
 25 Pd    0.00221    0.00685    0.01966
 26 Pd    0.00856   -0.01275    0.00470
 27 Au    0.01270   -0.00125   -0.01598
 28 Pd   -0.00678   -0.00579    0.01930
 29 Au   -0.00378   -0.01718    0.00373
 30 Pd    0.00356   -0.00187   -0.01207
 31 Pd    0.00550   -0.01142    0.02039
 32 Pd   -0.00299   -0.00808    0.00554
 33 Pd    0.00617   -0.01455   -0.01500
 34 Au   -0.00302    0.00368    0.01239
 35 Au   -0.01163    0.00747    0.00777
 36 Pd   -0.01038   -0.00796   -0.00841
 37 Pd   -0.00242   -0.00483   -0.00591
 38 Pd   -0.01088    0.01197    0.01884

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.351    16.350   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.879    97.879   1.3% ||
Hamiltonian:                                13.371     0.083   0.0% |
 Atomic:                                     2.131     0.988   0.0% |
  XC Correction:                             1.143     1.143   0.0% |
 Calculate atomic Hamiltonians:              6.572     6.572   0.1% |
 Communicate:                                0.088     0.088   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 4.443     4.443   0.1% |
LCAO initialization:                        72.397     0.401   0.0% |
 LCAO eigensolver:                           5.403     0.001   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.434     0.434   0.0% |
  Orbital Layouts:                           0.313     0.313   0.0% |
  Potential matrix:                          4.530     4.530   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              65.188    65.188   0.9% |
 Set positions (LCAO WFS):                   1.406     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:                                     0.656     0.656   0.0% |
  ST tci:                                    0.310     0.310   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.433     0.433   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                7119.364   268.158   3.6% ||
 Davidson:                                6031.018  1284.760  17.5% |------|
  Apply H:                                 497.209   486.936   6.6% |--|
   HMM T:                                   10.273    10.273   0.1% |
  Subspace diag:                          1011.608     0.038   0.0% |
   calc_h_matrix:                          698.419   191.517   2.6% ||
    Apply H:                               506.901   496.060   6.7% |--|
     HMM T:                                 10.841    10.841   0.1% |
   diagonalize:                             18.990    18.990   0.3% |
   rotate_psi:                             294.162   294.162   4.0% |-|
  calc. matrices:                         2198.317  1205.023  16.4% |------|
   Apply H:                                993.295   972.934  13.2% |----|
    HMM T:                                  20.361    20.361   0.3% |
  diagonalize:                             439.236   439.236   6.0% |-|
  rotate_psi:                              599.887   599.887   8.2% |--|
 Density:                                  476.966     0.007   0.0% |
  Atomic density matrices:                   1.430     1.430   0.0% |
  Mix:                                     192.628   192.628   2.6% ||
  Multipole moments:                         0.121     0.121   0.0% |
  Pseudo density:                          282.780   282.773   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              319.214     1.592   0.0% |
  Atomic:                                   52.327    26.076   0.4% |
   XC Correction:                           26.252    26.252   0.4% |
  Calculate atomic Hamiltonians:           161.083   161.083   2.2% ||
  Communicate:                               2.475     2.475   0.0% |
  Poisson:                                   1.126     1.126   0.0% |
  XC 3D grid:                              100.610   100.610   1.4% ||
 Orthonormalize:                            24.007     0.003   0.0% |
  calc_s_matrix:                             4.134     4.134   0.1% |
  inverse-cholesky:                          0.355     0.355   0.0% |
  projections:                              12.888    12.888   0.2% |
  rotate_psi_s:                              6.626     6.626   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.883    36.883   0.5% |
-------------------------------------------------------------------
Total:                                              7356.715 100.0%

Memory usage: 942.55 MiB
Date: Mon Mar 27 09:49:20 2023
