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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 07:34:43 2023
Arch:   x86_64
Pid:    85462
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: -8007837.612181

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: 174.13 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Au                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Au      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     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    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    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    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    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 Au     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    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:36:07  -145.680122
iter:   2 07:36:39  -141.260933  -1.30  -1.21
iter:   3 07:37:11  -145.783284  -1.55  -1.24
iter:   4 07:37:43  -132.637400  -1.44  -1.23
iter:   5 07:38:14  -125.199773  -0.65  -1.31
iter:   6 07:38:46  -119.514752  -1.38  -1.62
iter:   7 07:39:17  -115.334717  -2.00  -1.79
iter:   8 07:39:49  -113.561484  -2.12  -1.83
iter:   9 07:40:21  -114.230544  -2.25  -1.94
iter:  10 07:40:53  -112.783607  -2.30  -1.97
iter:  11 07:41:24  -112.607561  -3.07  -2.15
iter:  12 07:41:57  -112.464006  -3.15  -2.17
iter:  13 07:42:28  -112.418150c -3.09  -2.24
iter:  14 07:42:59  -112.276954c -2.95  -2.29
iter:  15 07:43:31  -112.254636c -3.04  -2.43
iter:  16 07:44:02  -112.387246c -3.56  -2.58
iter:  17 07:44:34  -112.182716c -3.75  -2.42
iter:  18 07:45:06  -112.169839c -3.63  -2.77
iter:  19 07:45:38  -112.168170c -4.26  -2.97
iter:  20 07:46:10  -112.168319c -4.84  -3.07
iter:  21 07:46:42  -112.164833c -4.76  -3.15
iter:  22 07:47:15  -112.168233c -5.27  -3.37
iter:  23 07:47:47  -112.165002c -5.06  -3.32
iter:  24 07:48:18  -112.163303c -5.34  -3.30
iter:  25 07:48:50  -112.163443c -5.64  -3.64
iter:  26 07:49:22  -112.163419c -6.08  -3.75
iter:  27 07:49:54  -112.163292c -5.89  -3.83
iter:  28 07:50:25  -112.162772c -6.08  -3.95
iter:  29 07:50:57  -112.163788c -6.70  -3.98
iter:  30 07:51:30  -112.162954c -6.69  -3.86
iter:  31 07:52:01  -112.162964c -6.58  -4.09c
iter:  32 07:52:33  -112.163102c -6.76  -4.17c
iter:  33 07:53:05  -112.163160c -7.23  -4.33c
iter:  34 07:53:37  -112.163277c -7.02  -4.39c
iter:  35 07:54:08  -112.162797c -6.99  -4.51c
iter:  36 07:54:39  -112.163231c -7.21  -4.12c
iter:  37 07:55:11  -112.163163c -7.76c -4.68c

Converged after 37 iterations.

Dipole moment: (-0.266965, 0.304470, -0.088851) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -185.444449
Potential:      +17.077216
External:        +0.000000
XC:             +60.339457
Entropy (-ST):   -2.221614
Local:           -3.024580
--------------------------
Free energy:   -113.273970
Extrapolated:  -112.163163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40854    1.45675
  0   293     -0.38808    1.37212
  0   294     -0.35206    1.20775
  0   295     -0.32022    1.05153

  1   292     -0.38607    1.36343
  1   293     -0.35778    1.23494
  1   294     -0.33783    1.13873
  1   295     -0.32668    1.08369


Fermi level: -0.30990

No gap

Forces in eV/Ang:
  0 Pd    0.25952    0.08179    0.62586
  1 Pd    0.10519   -0.00910    0.47508
  2 Pd   -0.01283    0.08184    0.07954
  3 Pd   -0.03487    0.09754    0.09347
  4 Pd    0.00558    0.02523   -0.38994
  5 Pd   -0.03006    0.00108   -0.48264
  6 Pd   -0.06825    0.02758   -0.07875
  7 Pd    0.04774   -0.04787   -0.19521
  8 Pd   -0.14570    0.21396   -0.26025
  9 Pd   -0.21108   -0.02985   -0.19805
 10 Au    0.19182    0.17496    0.02026
 11 Au    0.08173   -0.22696   -0.34352
 12 Pd   -0.02240   -0.04180   -0.05173
 13 Pd    0.24064   -0.16156    0.05860
 14 Au   -0.29217    0.34756    0.06961
 15 Pd   -0.03409    0.03505   -0.02938
 16 Pd    0.35801    0.22155    0.14231
 17 Pd    0.10970   -0.24756    0.06947
 18 Pd    0.08202    0.19678    0.16314
 19 Pd   -0.06158   -0.14245    0.24393
 20 Pd   -0.16421    0.11576    0.16296
 21 Pd    0.07037    0.02432    0.06473
 22 Au   -0.06867    0.42396    0.54397
 23 Pd    0.08579    0.02044   -0.21008
 24 Pd   -0.01450   -0.01790    0.29985
 25 Pd   -0.03603   -0.01235    0.12551
 26 Pd   -0.11513   -0.03552   -0.08707
 27 Pd   -0.00935   -0.18853   -0.34934
 28 Pd   -0.01956    0.00390    0.03475
 29 Pd   -0.15755   -0.09426   -0.21537
 30 Pd    0.30195   -0.08799   -0.05055
 31 Pd   -0.26325   -0.02892   -0.26393
 32 Pd   -0.13823    0.04481   -0.32131
 33 Au   -0.10200   -0.37732    0.03020
 34 Pd    0.32937   -0.04015   -0.16916
 35 Au    0.05973    0.04010    0.60579
 36 Pd   -0.17018   -0.20957    0.10234
 37 Au   -0.00868   -0.17761    0.09855
 38 Pd   -0.14700   -0.00367   -0.40910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305600    0.008179   10.131600    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084999    2.197301   10.116522    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586116    4.038238   10.896193    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789080    1.841597   10.897586    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280205    3.666208   11.668470    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481809    1.465582   11.659200    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965071    3.300075   12.518814    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181838    1.094319   12.507168    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675413    2.952345   13.319889    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874043    0.729753   13.326109    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.401414    2.582076   14.167165    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595572    0.343673   14.130787    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072240    2.194032   14.979191    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303712   -0.016156   14.990224    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.763350    1.866599   15.810550    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583990    4.033559   15.800652    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520616    1.487629   16.637045    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290617    3.638930   16.629761    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185265    1.118784   17.458353    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965737    3.283072   17.466432    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878730    0.744313   18.277561    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697020    2.933381   18.267737    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580532    0.408764   19.134886    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390810    2.566624   19.059481    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867862    4.394633   10.098999    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660540    6.593399   10.081565    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370718    6.224714   10.879532    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.073544    5.843044   11.672530    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764772    5.495919   12.530164    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469060    5.119734   13.324378    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.207259    4.753992   14.160084    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.637819    6.591742   14.957971    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855488    4.400904   14.952233    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.372032    6.190533   15.806609    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107416    5.857882   16.605899    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.772700    5.499539   17.502618    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467797    5.108203   18.271499    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.176195    4.745031   19.090345    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.957196    6.960636   19.039580    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:56:01  -129.103691  -1.31
iter:   2 07:56:33  -207.255050  -0.68  -1.60
iter:   3 07:57:07  -121.810551  -1.39  -1.23
iter:   4 07:57:40  -114.089517  -1.91  -1.84
iter:   5 07:58:13  -113.059581  -2.63  -2.22
iter:   6 07:58:45  -112.670325  -2.70  -2.34
iter:   7 07:59:18  -112.793954  -3.25  -2.43
iter:   8 07:59:51  -112.512520c -3.49  -2.39
iter:   9 08:00:24  -112.458867  -3.68  -2.64
iter:  10 08:00:56  -112.459410c -3.89  -2.85
iter:  11 08:01:31  -112.446782c -4.43  -2.92
iter:  12 08:02:03  -112.446461c -4.88  -3.05
iter:  13 08:02:36  -112.442800c -4.32  -3.09
iter:  14 08:03:09  -112.459587c -4.74  -3.22
iter:  15 08:03:42  -112.442702c -4.77  -3.08
iter:  16 08:04:16  -112.441524c -5.29  -3.34
iter:  17 08:04:48  -112.440990c -5.36  -3.57
iter:  18 08:05:21  -112.441936c -5.39  -3.59
iter:  19 08:05:54  -112.440950c -5.98  -3.76
iter:  20 08:06:27  -112.441033c -6.12  -3.93
iter:  21 08:07:00  -112.440837c -6.30  -4.03c
iter:  22 08:07:32  -112.440939c -6.48  -4.20c
iter:  23 08:08:06  -112.440700c -6.77  -4.27c
iter:  24 08:08:38  -112.440803c -7.14  -4.31c
iter:  25 08:09:12  -112.441014c -7.11  -4.44c
iter:  26 08:09:45  -112.440811c -7.10  -4.49c
iter:  27 08:10:18  -112.440962c -7.47c -4.53c

Converged after 27 iterations.

Dipole moment: (-0.683203, 0.226800, -0.087473) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -189.430964
Potential:      +20.270904
External:        +0.000000
XC:             +60.852161
Entropy (-ST):   -2.220956
Local:           -3.022586
--------------------------
Free energy:   -113.551440
Extrapolated:  -112.440962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41522    1.44258
  0   293     -0.39180    1.34373
  0   294     -0.36039    1.19858
  0   295     -0.33145    1.05650

  1   292     -0.39188    1.34411
  1   293     -0.36578    1.22432
  1   294     -0.34007    1.09933
  1   295     -0.33557    1.07703


Fermi level: -0.32014

No gap

Forces in eV/Ang:
  0 Pd    0.17706    0.03501    0.28407
  1 Pd    0.09587    0.01662    0.21126
  2 Pd    0.00476    0.03927   -0.05523
  3 Pd    0.02221    0.01965    0.01840
  4 Pd   -0.05264    0.01405   -0.23070
  5 Pd   -0.03491    0.05435   -0.21656
  6 Pd   -0.07996   -0.00027    0.03423
  7 Pd   -0.10925    0.02194    0.12134
  8 Pd    0.00949   -0.07350   -0.02438
  9 Pd    0.00379    0.03875   -0.00133
 10 Au   -0.03620   -0.05232   -0.17076
 11 Au    0.01752    0.08527    0.01162
 12 Pd   -0.02087   -0.03910   -0.06227
 13 Pd   -0.02030    0.06001   -0.08825
 14 Au    0.09846   -0.10702   -0.04712
 15 Pd   -0.13459   -0.00562   -0.04200
 16 Pd   -0.06294   -0.13148   -0.06442
 17 Pd    0.15215    0.03119    0.01170
 18 Pd    0.17000    0.02000    0.07787
 19 Pd   -0.00017    0.02855    0.18545
 20 Pd    0.00634   -0.01914    0.05247
 21 Pd   -0.00211   -0.01662    0.04303
 22 Au   -0.14586    0.03837    0.17624
 23 Pd    0.06131    0.04339   -0.00941
 24 Pd    0.03314   -0.03571    0.13634
 25 Pd    0.05526   -0.07392    0.02110
 26 Pd   -0.07303   -0.00542   -0.14964
 27 Pd   -0.08710   -0.09686   -0.15688
 28 Pd   -0.06985    0.03288   -0.04215
 29 Pd    0.01142   -0.00672   -0.08191
 30 Pd    0.05190    0.01110   -0.08810
 31 Pd   -0.02084   -0.01685    0.03720
 32 Pd    0.01403    0.00346    0.00033
 33 Au    0.06173    0.12090    0.04618
 34 Pd    0.02189   -0.00954   -0.01845
 35 Au    0.05735   -0.03969    0.23730
 36 Pd    0.02874   -0.01584    0.07811
 37 Au   -0.04258    0.02100   -0.03281
 38 Pd   -0.15813    0.00400   -0.22317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333810    0.014484   10.181853    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099432    2.199153   10.154124    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586402    4.045073   10.891218    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791011    1.846365   10.902102    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273790    3.668557   11.630478    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476750    1.472369   11.620758    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953497    3.300698   12.521196    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169384    1.095908   12.517611    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673122    2.948300   13.310655    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.869484    0.733862   13.321224    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.401482    2.579737   14.146406    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599699    0.348872   14.124047    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069110    2.188172   14.970212    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306921   -0.012541   14.980642    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.768636    1.861568   15.806347    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566435    4.033695   15.794727    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521318    1.476553   16.632422    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312159    3.636910   16.632872    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208368    1.125961   17.471928    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964248    3.283229   17.495315    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875605    0.744690   18.287971    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698434    2.931893   18.274632    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.560751    0.423641   19.169773    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400481    2.572508   19.053304    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871639    4.389765   10.123104    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666557    6.583909   10.087181    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.358890    6.223193   10.858842    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062487    5.826502   11.644690    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755616    5.500103   12.525748    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.466726    5.116652   13.309056    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.220911    4.753276   14.147920    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.628954    6.588957   14.956309    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853940    4.402403   14.944618    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.377280    6.196582   15.813074    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117989    5.855738   16.599573    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.781258    5.495557   17.546575    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467317    5.101239   18.283655    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.170692    4.743410   19.088612    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.934021    6.961047   19.002069    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:11:08  -118.536057  -1.80
iter:   2 08:11:40  -160.365442  -1.14  -1.83
iter:   3 08:12:14  -117.207320  -1.79  -1.40
iter:   4 08:12:47  -113.007205  -2.28  -2.00
iter:   5 08:13:20  -112.662718  -3.06  -2.47
iter:   6 08:13:53  -112.564682  -3.33  -2.64
iter:   7 08:14:26  -112.595334c -3.94  -2.87
iter:   8 08:14:59  -112.552067c -4.54  -2.73
iter:   9 08:15:31  -112.548076c -4.17  -2.94
iter:  10 08:16:04  -112.539505c -4.35  -3.05
iter:  11 08:16:38  -112.537127c -4.91  -3.22
iter:  12 08:17:11  -112.535347c -4.97  -3.32
iter:  13 08:17:44  -112.538359c -5.20  -3.50
iter:  14 08:18:17  -112.535889c -5.29  -3.52
iter:  15 08:18:50  -112.534968c -5.78  -3.35
iter:  16 08:19:22  -112.534656c -5.58  -3.67
iter:  17 08:19:55  -112.534705c -5.96  -3.89
iter:  18 08:20:28  -112.534698c -6.20  -4.09c
iter:  19 08:21:01  -112.534554c -6.59  -4.19c
iter:  20 08:21:34  -112.534599c -6.93  -4.30c
iter:  21 08:22:08  -112.534441c -6.81  -4.38c
iter:  22 08:22:41  -112.534667c -7.26  -4.38c
iter:  23 08:23:13  -112.534559c -7.34  -4.51c
iter:  24 08:23:46  -112.534676c -7.36  -4.57c
iter:  25 08:24:20  -112.534705c -7.75c -4.83c

Converged after 25 iterations.

Dipole moment: (-0.958519, -0.153115, -0.048283) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.956898
Potential:      +21.464194
External:        +0.000000
XC:             +61.074079
Entropy (-ST):   -2.205375
Local:           -3.013391
--------------------------
Free energy:   -113.637393
Extrapolated:  -112.534705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42570    1.44059
  0   293     -0.39872    1.32576
  0   294     -0.36941    1.18924
  0   295     -0.34410    1.06488

  1   292     -0.39592    1.31319
  1   293     -0.37755    1.22814
  1   294     -0.35084    1.09838
  1   295     -0.34292    1.05902


Fermi level: -0.33110

No gap

Forces in eV/Ang:
  0 Pd    0.11825    0.00444    0.02827
  1 Pd    0.07059   -0.01587    0.05417
  2 Pd   -0.00718   -0.00114   -0.07393
  3 Pd    0.03329   -0.01434   -0.00792
  4 Pd   -0.06709    0.01041   -0.12177
  5 Pd   -0.05074    0.01926   -0.08519
  6 Pd   -0.01687   -0.00232    0.10796
  7 Pd   -0.05093    0.02644    0.16460
  8 Pd    0.01114   -0.03539   -0.00089
  9 Pd    0.03092    0.00138    0.02612
 10 Au   -0.06857    0.06348   -0.06133
 11 Au   -0.00055   -0.00610   -0.07956
 12 Pd    0.02837    0.00942    0.03261
 13 Pd   -0.07062    0.04730   -0.03602
 14 Au   -0.01346   -0.06785    0.01999
 15 Pd    0.03221    0.01548   -0.00546
 16 Pd    0.00121   -0.04894   -0.00955
 17 Pd   -0.01301    0.03190   -0.12425
 18 Pd    0.08097   -0.03210   -0.02349
 19 Pd    0.10348    0.01980    0.05392
 20 Pd    0.05188   -0.03755    0.02131
 21 Pd    0.00672   -0.04092    0.00739
 22 Au   -0.11095   -0.01155    0.05736
 23 Pd   -0.00726   -0.02033   -0.01802
 24 Pd    0.05078   -0.04880    0.02036
 25 Pd    0.06645   -0.02803    0.01476
 26 Pd   -0.00004    0.04554   -0.07697
 27 Pd   -0.16747   -0.02197   -0.00642
 28 Pd   -0.03009    0.01488    0.00562
 29 Pd    0.06260    0.04883    0.01263
 30 Pd   -0.10113    0.04377   -0.05960
 31 Pd    0.05117   -0.02478    0.09139
 32 Pd    0.03122   -0.03896    0.09840
 33 Au    0.02151    0.00197    0.02818
 34 Pd   -0.00278    0.00678   -0.03717
 35 Au    0.02723   -0.04238    0.06581
 36 Pd    0.06539    0.01592   -0.00310
 37 Au   -0.03693    0.08240   -0.00393
 38 Pd   -0.12843    0.02799   -0.07688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363864    0.018340   10.211268    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115925    2.197444   10.180928    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585328    4.048323   10.879810    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796049    1.847174   10.903688    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261974    3.671183   11.594881    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467338    1.477568   11.589134    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946135    3.300914   12.536542    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158203    1.099692   12.542570    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672180    2.944308   13.304159    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.869784    0.735183   13.320877    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.393967    2.590016   14.130438    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602061    0.347203   14.106235    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071775    2.186924   14.971040    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300814   -0.006386   14.972748    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.765181    1.854154   15.808509    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564335    4.036365   15.791477    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525945    1.468191   16.631070    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319319    3.637834   16.617063    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229182    1.126263   17.475359    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977767    3.284440   17.516242    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879963    0.740822   18.296662    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700726    2.925801   18.278921    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.537004    0.432306   19.196868    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403922    2.571956   19.046049    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880075    4.380839   10.138180    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677780    6.576356   10.092777    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353288    6.228734   10.839404    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034496    5.815217   11.629683    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747805    5.503775   12.525373    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472978    5.121412   13.302833    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.214914    4.758236   14.134451    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.629989    6.584080   14.965665    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856220    4.397904   14.952164    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.381038    6.194605   15.819771    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.125251    5.855466   16.590009    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.788917    5.488548   17.578855    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474484    5.098554   18.288775    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.163342    4.752511   19.088586    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.905642    6.965147   18.972829    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:25:09  -114.008424  -2.05
iter:   2 08:25:42  -129.979929  -1.76  -2.13
iter:   3 08:26:18  -113.712023  -2.25  -1.65
iter:   4 08:26:51  -112.616850  -2.82  -2.26
iter:   5 08:27:24  -112.605772  -3.59  -2.89
iter:   6 08:27:57  -112.591545c -4.26  -2.93
iter:   7 08:28:31  -112.593286c -4.63  -3.08
iter:   8 08:29:05  -112.584250c -4.33  -3.08
iter:   9 08:29:37  -112.583495c -4.85  -3.38
iter:  10 08:30:12  -112.582533c -5.23  -3.47
iter:  11 08:30:46  -112.582952c -5.32  -3.50
iter:  12 08:31:19  -112.583355c -5.42  -3.67
iter:  13 08:31:52  -112.582283c -5.84  -3.82
iter:  14 08:32:26  -112.582453c -6.00  -3.64
iter:  15 08:32:59  -112.582257c -6.13  -4.01c
iter:  16 08:33:31  -112.582096c -6.35  -4.14c
iter:  17 08:34:05  -112.582346c -6.65  -4.18c
iter:  18 08:34:39  -112.582269c -6.98  -4.25c
iter:  19 08:35:13  -112.582041c -7.02  -4.36c
iter:  20 08:35:45  -112.582334c -7.11  -4.31c
iter:  21 08:36:19  -112.582251c -7.25  -4.46c
iter:  22 08:36:53  -112.582226c -7.64c -4.72c

Converged after 22 iterations.

Dipole moment: (-1.478825, -0.721653, 0.016575) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.684465
Potential:      +21.988499
External:        +0.000000
XC:             +61.214636
Entropy (-ST):   -2.188582
Local:           -3.006604
--------------------------
Free energy:   -113.676517
Extrapolated:  -112.582226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43448    1.43257
  0   293     -0.40916    1.32430
  0   294     -0.38009    1.18883
  0   295     -0.35660    1.07352

  1   292     -0.40167    1.29041
  1   293     -0.39103    1.24096
  1   294     -0.36232    1.10191
  1   295     -0.34849    1.03310


Fermi level: -0.34187

No gap

Forces in eV/Ang:
  0 Pd    0.05910   -0.01626   -0.05754
  1 Pd    0.03335   -0.04101   -0.00456
  2 Pd    0.00016   -0.00789   -0.03592
  3 Pd    0.01203   -0.01993   -0.02149
  4 Pd   -0.04735   -0.03396   -0.03837
  5 Pd    0.01407   -0.00202   -0.00749
  6 Pd    0.01117    0.02286    0.08025
  7 Pd   -0.01028    0.01369    0.06545
  8 Pd    0.00786    0.02366    0.03065
  9 Pd    0.01492   -0.01918    0.04109
 10 Au   -0.06665    0.03563   -0.01364
 11 Au   -0.03025    0.05477   -0.01304
 12 Pd   -0.00772    0.03056    0.07480
 13 Pd   -0.04283   -0.00004    0.02421
 14 Au    0.04736   -0.05028    0.02044
 15 Pd    0.04164   -0.03094    0.02632
 16 Pd   -0.00864   -0.00913   -0.01170
 17 Pd   -0.00811   -0.00228   -0.04971
 18 Pd    0.01046   -0.02192   -0.06249
 19 Pd    0.03335    0.03167    0.00782
 20 Pd    0.02797   -0.04176    0.01279
 21 Pd    0.03806   -0.02263   -0.02073
 22 Au   -0.05604   -0.02482   -0.01470
 23 Pd   -0.01745   -0.01884   -0.04627
 24 Pd    0.01293   -0.01603   -0.00790
 25 Pd    0.03410    0.01520    0.02030
 26 Pd    0.01415    0.02891   -0.05305
 27 Pd   -0.04709   -0.00111    0.00187
 28 Pd   -0.01035   -0.00298    0.05215
 29 Pd    0.00054    0.05510   -0.00186
 30 Pd   -0.07459    0.02426   -0.00816
 31 Pd    0.02367   -0.03362    0.05618
 32 Pd    0.01181   -0.00010    0.08407
 33 Au    0.03371    0.03326   -0.00985
 34 Pd   -0.01657   -0.01340   -0.03449
 35 Au    0.00040   -0.00185   -0.01581
 36 Pd    0.03814   -0.00272   -0.02506
 37 Au   -0.02351    0.03060   -0.04742
 38 Pd   -0.04905    0.03198    0.01010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.381604    0.017830   10.216552    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125556    2.191720   10.191072    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585115    4.048869   10.872420    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798771    1.845450   10.901874    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252570    3.667461   11.577404    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466710    1.479025   11.576274    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944773    3.304191   12.550460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153477    1.102305   12.556856    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672330    2.947006   13.305179    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870699    0.733169   13.325196    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384106    2.597285   14.123376    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599149    0.353977   14.099012    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070901    2.190074   14.980236    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294919   -0.005325   14.973657    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.770378    1.846548   15.811532    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567689    4.032876   15.793680    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527008    1.464920   16.629249    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322162    3.636683   16.607665    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237381    1.124736   17.469519    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984676    3.288488   17.525219    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883764    0.734833   18.301729    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706698    2.921443   18.277898    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.522434    0.433619   19.205673    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403508    2.569947   19.037019    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883864    4.376317   10.143565    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685136    6.575890   10.097629    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352506    6.233495   10.825969    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021311    5.810507   11.622969    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743853    5.504546   12.532009    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473572    5.129190   13.299088    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205988    4.762152   14.129238    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.631637    6.578184   14.974094    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857659    4.397266   14.963207    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.386514    6.197993   15.820547    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.126650    5.853262   16.582217    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.791575    5.486610   17.589666    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480467    5.096250   18.287978    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.158104    4.757739   19.082357    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.890468    6.970322   18.963165    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:37:42  -112.767922  -2.58
iter:   2 08:38:15  -115.571413  -2.65  -2.58
iter:   3 08:38:49  -112.642029  -3.02  -2.00
iter:   4 08:39:22  -112.605757  -3.78  -2.91
iter:   5 08:39:54  -112.601589c -4.62  -3.12
iter:   6 08:40:28  -112.600606c -4.84  -3.28
iter:   7 08:41:01  -112.599750c -4.86  -3.30
iter:   8 08:41:34  -112.598932c -5.16  -3.55
iter:   9 08:42:07  -112.600785c -5.47  -3.63
iter:  10 08:42:41  -112.598654c -5.63  -3.64
iter:  11 08:43:13  -112.598659c -5.76  -3.88
iter:  12 08:43:47  -112.598769c -6.16  -4.01c
iter:  13 08:44:20  -112.598297c -6.33  -4.02c
iter:  14 08:44:53  -112.598377c -6.54  -4.21c
iter:  15 08:45:27  -112.598209c -6.76  -4.32c
iter:  16 08:45:59  -112.598448c -6.98  -4.29c
iter:  17 08:46:33  -112.598300c -7.09  -4.42c
iter:  18 08:47:06  -112.598351c -7.38  -4.53c
iter:  19 08:47:40  -112.598351c -7.71c -4.69c

Converged after 19 iterations.

Dipole moment: (-1.648785, -1.028336, 0.054027) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.887538
Potential:      +22.133480
External:        +0.000000
XC:             +61.242837
Entropy (-ST):   -2.180609
Local:           -2.996825
--------------------------
Free energy:   -113.688656
Extrapolated:  -112.598351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43901    1.42981
  0   293     -0.41498    1.32705
  0   294     -0.38644    1.19430
  0   295     -0.36195    1.07421

  1   292     -0.40438    1.27890
  1   293     -0.39790    1.24877
  1   294     -0.36846    1.10650
  1   295     -0.35083    1.01878


Fermi level: -0.34708

No gap

Forces in eV/Ang:
  0 Pd    0.01919   -0.01965   -0.04501
  1 Pd    0.01076   -0.02281   -0.00110
  2 Pd   -0.00867   -0.00480   -0.00144
  3 Pd    0.00834    0.00184    0.00573
  4 Pd    0.00005   -0.02708    0.00264
  5 Pd    0.03290   -0.02079    0.01143
  6 Pd    0.00451    0.00667    0.02445
  7 Pd    0.00999    0.00146    0.00818
  8 Pd   -0.01908    0.03935    0.00553
  9 Pd   -0.01692    0.01112    0.02752
 10 Au   -0.00561    0.00837   -0.00353
 11 Au   -0.00611    0.02684   -0.02366
 12 Pd    0.00051    0.00915    0.03668
 13 Pd   -0.01893   -0.00463    0.00834
 14 Au   -0.00621    0.00289    0.01412
 15 Pd    0.03186   -0.00228    0.02354
 16 Pd    0.01440   -0.00066   -0.00758
 17 Pd   -0.01046   -0.00373   -0.00810
 18 Pd   -0.01639   -0.02072   -0.02357
 19 Pd    0.01363   -0.00277   -0.00134
 20 Pd   -0.01813   -0.00933    0.00237
 21 Pd    0.01490    0.00526   -0.01030
 22 Au    0.00117   -0.01730   -0.01579
 23 Pd   -0.00628   -0.01614   -0.03151
 24 Pd   -0.00631    0.00326    0.00451
 25 Pd    0.00192    0.01192    0.03020
 26 Pd    0.02905    0.00299   -0.01572
 27 Pd    0.01380    0.00957    0.00119
 28 Pd   -0.00968   -0.00115    0.02852
 29 Pd   -0.01316    0.03297   -0.01765
 30 Pd   -0.03489    0.00748   -0.01514
 31 Pd    0.00910   -0.01631    0.02222
 32 Pd    0.00381   -0.01176    0.05353
 33 Au    0.01120   -0.00409   -0.01704
 34 Pd   -0.01022   -0.00142    0.01013
 35 Au   -0.01340    0.01595   -0.01952
 36 Pd   -0.00478   -0.01029   -0.02479
 37 Au   -0.00224   -0.00069   -0.03739
 38 Pd    0.00052    0.02193    0.01295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.387829    0.015367   10.212655    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129002    2.187907   10.193398    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583967    4.048466   10.870635    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800453    1.845426   10.902350    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250691    3.663493   11.573823    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470533    1.476846   11.574719    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944812    3.305551   12.556257    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153465    1.103068   12.561121    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.669994    2.952080   13.305979    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.868810    0.734410   13.329489    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.381471    2.599519   14.121027    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597960    0.358765   14.094654    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070850    2.191641   14.986273    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291253   -0.005380   14.974444    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.770720    1.845104   15.813713    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571937    4.032061   15.796877    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528779    1.463695   16.627732    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321744    3.636251   16.604776    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237420    1.121797   17.465762    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987848    3.288946   17.527258    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882249    0.732499   18.303070    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709555    2.921234   18.276586    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.519427    0.431679   19.205797    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.402819    2.567648   19.031489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883935    4.375740   10.145502    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686950    6.576997   10.102366    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355853    6.234762   10.821081    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020151    5.810596   11.621528    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741657    5.504682   12.536573    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472237    5.134774   13.296017    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199948    4.763913   14.125989    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.633173    6.575032   14.978707    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858532    4.395545   14.972134    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.389099    6.198451   15.818740    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.125609    5.852724   16.582108    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790563    5.488065   17.589862    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481125    5.094584   18.284935    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.156725    4.758828   19.076464    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.887190    6.974047   18.962310    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:48:29  -112.773820  -3.22
iter:   2 08:49:02  -117.030276  -2.51  -2.53
iter:   3 08:49:35  -112.699502  -2.98  -1.92
iter:   4 08:50:08  -112.607381  -3.83  -2.78
iter:   5 08:50:41  -112.602955c -4.62  -3.43
iter:   6 08:51:13  -112.603140c -5.37  -3.51
iter:   7 08:51:46  -112.602811c -5.39  -3.70
iter:   8 08:52:19  -112.602717c -5.88  -3.91
iter:   9 08:52:51  -112.603151c -6.14  -3.99
iter:  10 08:53:24  -112.602710c -6.17  -4.03c
iter:  11 08:53:57  -112.602569c -6.62  -4.23c
iter:  12 08:54:30  -112.602596c -6.88  -4.34c
iter:  13 08:55:03  -112.602384c -7.10  -4.31c
iter:  14 08:55:35  -112.602467c -7.36  -4.66c
iter:  15 08:56:08  -112.602387c -7.49c -4.68c

Converged after 15 iterations.

Dipole moment: (-1.766005, -1.117813, 0.066159) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.465161
Potential:      +21.763236
External:        +0.000000
XC:             +61.185948
Entropy (-ST):   -2.179830
Local:           -2.996495
--------------------------
Free energy:   -113.692302
Extrapolated:  -112.602387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43889    1.42850
  0   293     -0.41538    1.32793
  0   294     -0.38708    1.19640
  0   295     -0.36197    1.07333

  1   292     -0.40373    1.27496
  1   293     -0.39892    1.25259
  1   294     -0.36892    1.10778
  1   295     -0.35004    1.01380


Fermi level: -0.34728

No gap

Forces in eV/Ang:
  0 Pd    0.00659   -0.01263   -0.01563
  1 Pd    0.00644   -0.00913    0.00867
  2 Pd    0.00251   -0.00212    0.00695
  3 Pd    0.01263    0.00107    0.01842
  4 Pd    0.00830   -0.00475    0.00424
  5 Pd    0.01678   -0.00833    0.00171
  6 Pd   -0.00637    0.00335    0.00433
  7 Pd    0.00879   -0.00701   -0.01222
  8 Pd   -0.00397    0.02228    0.00753
  9 Pd   -0.00914    0.01341    0.00971
 10 Au    0.00469    0.01055   -0.00131
 11 Au   -0.00816    0.01559   -0.01523
 12 Pd   -0.01148    0.00018    0.01299
 13 Pd    0.00142   -0.01352    0.00714
 14 Au    0.00372    0.00473    0.01148
 15 Pd    0.01349   -0.00274    0.00105
 16 Pd    0.00082   -0.00135   -0.00808
 17 Pd    0.00102   -0.00442   -0.00261
 18 Pd   -0.01628   -0.00568   -0.00820
 19 Pd   -0.00371   -0.01235    0.00444
 20 Pd   -0.00108    0.00084    0.00133
 21 Pd    0.00124   -0.00568   -0.00209
 22 Au    0.00078   -0.00341   -0.02051
 23 Pd   -0.00515   -0.00709   -0.02020
 24 Pd   -0.00398    0.00043    0.01206
 25 Pd    0.00731    0.00179    0.03168
 26 Pd    0.01262   -0.00710   -0.00435
 27 Pd    0.01979    0.00474   -0.00142
 28 Pd   -0.00999    0.00392    0.02017
 29 Pd   -0.00771    0.00747   -0.01578
 30 Pd    0.00081    0.00392   -0.00464
 31 Pd   -0.00505   -0.00665    0.00278
 32 Pd   -0.01317    0.00660    0.01940
 33 Au    0.00200    0.00226   -0.01300
 34 Pd   -0.01002    0.00030    0.00761
 35 Au   -0.01095    0.00472   -0.00668
 36 Pd   -0.01018    0.00042   -0.01623
 37 Au    0.00146   -0.00719   -0.02445
 38 Pd    0.00722    0.01202    0.00712

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.541    12.541   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     63.965    63.965   1.3% ||
Hamiltonian:                                 9.334     0.069   0.0% |
 Atomic:                                     1.294     0.411   0.0% |
  XC Correction:                             0.882     0.882   0.0% |
 Calculate atomic Hamiltonians:              4.425     4.425   0.1% |
 Communicate:                                0.245     0.245   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.264     3.264   0.1% |
LCAO initialization:                        45.667     0.372   0.0% |
 LCAO eigensolver:                           3.735     0.001   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.046     0.046   0.0% |
  Orbital Layouts:                           0.291     0.291   0.0% |
  Potential matrix:                          3.315     3.315   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              40.514    40.514   0.8% |
 Set positions (LCAO WFS):                   1.046     0.281   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.486     0.486   0.0% |
  ST tci:                                    0.215     0.215   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.348     0.348   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                4741.178     1.707   0.0% |
 Davidson:                                4162.908   818.812  16.7% |------|
  Apply H:                                 414.286   405.624   8.3% |--|
   HMM T:                                    8.662     8.662   0.2% |
  Subspace diag:                           716.692     0.034   0.0% |
   calc_h_matrix:                          520.303   116.867   2.4% ||
    Apply H:                               403.437   394.455   8.1% |--|
     HMM T:                                  8.981     8.981   0.2% |
   diagonalize:                             13.750    13.750   0.3% |
   rotate_psi:                             182.605   182.605   3.7% ||
  calc. matrices:                         1530.990   718.084  14.7% |-----|
   Apply H:                                812.907   795.949  16.3% |------|
    HMM T:                                  16.957    16.957   0.3% |
  diagonalize:                             340.255   340.255   6.9% |--|
  rotate_psi:                              341.872   341.872   7.0% |--|
 Density:                                  343.672     0.006   0.0% |
  Atomic density matrices:                   1.219     1.219   0.0% |
  Mix:                                     139.133   139.133   2.8% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          203.188   203.183   4.1% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              218.003     1.571   0.0% |
  Atomic:                                   30.201     9.966   0.2% |
   XC Correction:                           20.235    20.235   0.4% |
  Calculate atomic Hamiltonians:           104.805   104.805   2.1% ||
  Communicate:                               5.523     5.523   0.1% |
  Poisson:                                   0.744     0.744   0.0% |
  XC 3D grid:                               75.159    75.159   1.5% ||
 Orthonormalize:                            14.887     0.003   0.0% |
  calc_s_matrix:                             2.357     2.357   0.0% |
  inverse-cholesky:                          0.238     0.238   0.0% |
  projections:                               8.336     8.336   0.2% |
  rotate_psi_s:                              3.954     3.954   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      23.885    23.885   0.5% |
-------------------------------------------------------------------
Total:                                              4896.946 100.0%

Memory usage: 942.32 MiB
Date: Mon Mar 27 08:56:20 2023
