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

User:   lacmarco@node250.cluster
Date:   Mon Mar 27 11:53:23 2023
Arch:   x86_64
Pid:    81091
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: -13577760.494947

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): 54566, 54666
  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: 54*54*125 grid
  Fine grid: 108*108*250 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 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.60 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    Pd     PAu    Pd     Pd       
                                                            
            Pd     Pd    PPd    AAu    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    AAu    APd    AAu    Au                
                                                            
                Pd    PPd    PAu    PPd    Pd               
           Pd    PAu    PPd    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:01:16  -233.854621
iter:   2 12:04:05  -217.089848  -1.33  -1.20
iter:   3 12:06:52  -215.540787  -1.20  -1.27
iter:   4 12:09:40  -219.278617  -0.87  -1.32
iter:   5 12:12:31  -196.762633  -1.01  -1.42
iter:   6 12:15:19  -186.299354  -1.94  -1.75
iter:   7 12:18:09  -183.035044  -2.09  -1.81
iter:   8 12:20:58  -182.588912  -2.42  -1.85
iter:   9 12:23:42  -181.588300  -2.19  -1.93
iter:  10 12:26:37  -181.466853  -2.67  -2.07
iter:  11 12:29:24  -180.971493  -3.02  -2.12
iter:  12 12:32:12  -180.657385  -3.04  -2.23
iter:  13 12:35:03  -180.544305c -3.11  -2.35
iter:  14 12:37:52  -180.494355c -3.40  -2.53
iter:  15 12:40:34  -180.516003c -3.79  -2.57
iter:  16 12:43:19  -180.527583c -3.91  -2.64
iter:  17 12:46:09  -180.436276c -4.00  -2.63
iter:  18 12:48:55  -180.412166c -4.09  -2.82
iter:  19 12:51:38  -180.404595c -4.19  -3.00
iter:  20 12:54:31  -180.400520c -4.97  -3.15
iter:  21 12:57:23  -180.402963c -4.83  -3.20
iter:  22 13:00:24  -180.405960c -4.98  -3.20
iter:  23 13:03:18  -180.398562c -4.92  -3.18
iter:  24 13:06:18  -180.396805c -5.44  -3.38
iter:  25 13:09:13  -180.396738c -5.80  -3.44
iter:  26 13:12:02  -180.396643c -5.44  -3.51
iter:  27 13:15:03  -180.396965c -6.15  -3.66
iter:  28 13:18:03  -180.397349c -6.20  -3.67
iter:  29 13:20:52  -180.396803c -6.28  -3.67
iter:  30 13:23:35  -180.396558c -6.23  -3.86
iter:  31 13:26:26  -180.396641c -6.24  -3.94
iter:  32 13:29:15  -180.396470c -6.69  -4.15c
iter:  33 13:32:09  -180.396407c -6.75  -4.27c
iter:  34 13:34:59  -180.396333c -7.03  -4.41c
iter:  35 13:37:52  -180.396214c -7.31  -4.33c
iter:  36 13:40:45  -180.396158c -7.79c -4.63c

Converged after 36 iterations.

Dipole moment: (-28.564978, -1.670916, 0.038801) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -297.439631
Potential:      +32.423870
External:        +0.000000
XC:             +90.819281
Entropy (-ST):   -3.471729
Local:           -4.463813
--------------------------
Free energy:   -182.132022
Extrapolated:  -180.396158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50052    1.43278
  0   470     -0.49180    1.39671
  0   471     -0.45867    1.24876
  0   472     -0.44800    1.19809

  1   469     -0.44789    1.19757
  1   470     -0.42352    1.07817
  1   471     -0.41125    1.01696
  1   472     -0.39805    0.95101


Fermi level: -0.40786

No gap

Forces in eV/Ang:
  0 Pd   -0.07964   -0.04085   -0.02397
  1 Pd   -0.00886    0.09037   -0.03320
  2 Pd    0.09896   -0.06586   -0.02652
  3 Pd   -0.06153   -0.04755   -0.05007
  4 Au   -0.01787   -0.42263   -0.00315
  5 Pd    0.16895   -0.17574   -0.12330
  6 Pd   -0.08968   -0.07876   -0.15126
  7 Au   -0.10399   -0.06806   -0.19666
  8 Au    0.11158    0.08420    0.22203
  9 Pd    0.02423    0.01174    0.49942
 10 Pd   -0.11597   -0.05676   -0.02221
 11 Pd   -0.17004    0.04582    0.23564
 12 Au   -0.11670   -0.02369    0.30553
 13 Au   -0.27406    0.03767    0.45844
 14 Pd   -0.07510   -0.01687   -0.08444
 15 Pd   -0.02361   -0.07608   -0.18856
 16 Pd    0.01087    0.11734   -0.06947
 17 Pd   -0.13635    0.01079   -0.34391
 18 Pd   -0.06877    0.20778   -0.11676
 19 Pd    0.09650    0.17582    0.03596
 20 Au    0.07945    0.21922    0.03152
 21 Pd   -0.09423    0.30530   -0.14396
 22 Au   -0.24377    0.12955   -0.19270
 23 Au   -0.03633   -0.07809    0.78883
 24 Pd   -0.03527   -0.09244    0.07328
 25 Pd   -0.01345    0.12846   -0.00379
 26 Pd    0.11222   -0.02856   -0.21235
 27 Pd    0.00727   -0.01644   -0.03872
 28 Au    0.07707    0.17057    0.44733
 29 Pd   -0.07596    0.02823    0.04836
 30 Pd   -0.11687    0.20319   -0.05696
 31 Pd   -0.00749   -0.05051    0.08078
 32 Pd    0.02166   -0.19130   -0.06234
 33 Pd    0.00729    0.00290    0.11924
 34 Pd    0.05451   -0.12773    0.04430
 35 Pd   -0.06818   -0.13608    0.05194
 36 Pd   -0.10404   -0.05862   -0.08873
 37 Pd    0.19768   -0.36882    0.02285
 38 Pd    0.01001   -0.19491   -0.08951
 39 Au    0.16790   -0.10786   -0.22991
 40 Pd    0.21183   -0.05337   -0.08432
 41 Pd   -0.08433    0.05233    0.06842
 42 Pd   -0.05471    0.07609    0.13235
 43 Pd   -0.11777    0.01801   -0.25906
 44 Pd   -0.08045    0.03522    0.01932
 45 Pd    0.24910   -0.11920   -0.05590
 46 Pd    0.25477   -0.06801    0.08534
 47 Au    0.02134   -0.12885   -0.82965
 48 Pd    0.06787    0.25212   -0.09279
 49 Pd    0.14770   -0.10957   -0.20432
 50 Pd   -0.00777    0.11401   -0.05961
 51 Pd   -0.00854    0.31413    0.05474
 52 Au   -0.00252   -0.02017   -0.01315
 53 Pd    0.00540    0.34800    0.08528
 54 Au    0.17202    0.07175    0.22385
 55 Pd    0.13643    0.04114    0.08175
 56 Pd   -0.05849   -0.14937   -0.10458
 57 Pd   -0.09995    0.04651    0.30022
 58 Pd   -0.03147   -0.03012   -0.03571
 59 Pd    0.00132   -0.02149   -0.07133
 60 Pd   -0.10716    0.13617   -0.13395
 61 Pd    0.08874   -0.25624    0.05479
 62 Pd    0.17911    0.00538   -0.10362

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694308   -0.004085    9.997603    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120150    2.466409    9.996680    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549697   -0.006586    9.997348    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952412    2.452617    9.994993    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.375542    3.234233   12.316517    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975460    0.801550   12.304502    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530832    3.268620   12.301707    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110637    0.812318   12.297167    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.550959    1.646668   14.655868    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960988    4.096795   14.683607    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365733    1.632572   14.631444    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779090    4.100203   14.657229    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.203189    4.912375   16.981051    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.768688    2.461139   16.996341    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.951055    2.455685   16.942054    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.537440    4.907136    9.981144    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959652    7.383850    9.993053    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.363694    4.915823    9.965609    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.789217    7.392894    9.988324    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224508    8.208823   12.320429    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.804039    5.755790   12.319985    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367906    8.221770   12.302436    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.934188    5.746823   12.297562    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.373696    6.545183   14.712548    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792567    9.001120   14.640993    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213514    6.565839   14.633286    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.644845    9.007508   14.612430    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378056   -0.001644   16.946626    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.641330    7.389173   16.995231    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.532205    0.002823   16.955333    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.784407    7.392436   16.944802    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376580   -0.005051   10.008078    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.798260    2.438242    9.993766    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865472    0.000290   10.011924    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288958    2.444599   10.004430    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695454    3.262888   12.322027    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.273104    0.813262   12.307959    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.234626    3.239614   12.319118    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.797095    0.799633   12.307882    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.231648    1.627462   14.610675    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.654805    4.090283   14.625233    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.693839    1.643482   14.640507    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115565    4.103229   14.646901    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528024    4.916545   16.924591    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.112991    2.460894   16.952430    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.727182    4.902824   16.944908    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.308984    2.450571   16.959032    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.216993    4.901859    9.917035    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.640409    7.397329    9.990721    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.717042    4.903788    9.979568    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120259    7.383517    9.994039    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.538947    8.222653   12.322307    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.120785    5.731851   12.315518    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052927    8.226040   12.325361    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.650825    5.741044   12.339217    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.066030    6.557106   14.641840    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.465302    8.995427   14.623207    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529805    6.557643   14.663688    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.955418    9.007352   14.630094    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702404   -0.002149   16.943365    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.947849    7.385733   16.937103    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.873617   -0.025624   16.955976    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.138948    7.372654   16.940136    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:47:14  -187.963116  -1.53
iter:   2 13:50:10  -192.446104  -1.73  -1.91
iter:   3 13:53:06  -185.379782  -2.02  -1.81
iter:   4 13:56:03  -181.401481  -2.70  -2.00
iter:   5 13:58:58  -180.892612  -3.15  -2.38
iter:   6 14:01:55  -180.754046  -3.51  -2.58
iter:   7 14:04:51  -180.697657c -3.54  -2.71
iter:   8 14:07:50  -180.677546c -3.79  -2.85
iter:   9 14:10:48  -180.674886c -4.35  -3.00
iter:  10 14:13:50  -180.670941c -4.75  -3.06
iter:  11 14:16:52  -180.667014c -4.89  -3.11
iter:  12 14:19:55  -180.664350c -4.90  -3.21
iter:  13 14:22:57  -180.664019c -4.97  -3.35
iter:  14 14:25:58  -180.664919c -5.41  -3.44
iter:  15 14:28:58  -180.663517c -5.58  -3.45
iter:  16 14:31:56  -180.665188c -5.56  -3.56
iter:  17 14:34:58  -180.662682c -5.62  -3.46
iter:  18 14:37:48  -180.662048c -5.93  -3.65
iter:  19 14:40:58  -180.661852c -6.24  -3.81
iter:  20 14:44:12  -180.661969c -6.26  -3.87
iter:  21 14:47:26  -180.661845c -6.31  -3.92
iter:  22 14:50:40  -180.662322c -6.20  -4.01c
iter:  23 14:53:53  -180.661955c -6.54  -3.87
iter:  24 14:57:09  -180.661961c -7.05  -4.12c
iter:  25 15:00:24  -180.662005c -7.30  -4.20c
iter:  26 15:03:39  -180.662160c -7.02  -4.25c
iter:  27 15:06:56  -180.662156c -7.27  -4.30c
iter:  28 15:10:12  -180.662251c -7.35  -4.39c
iter:  29 15:13:31  -180.662259c -7.47c -4.33c

Converged after 29 iterations.

Dipole moment: (-28.136467, -0.547193, 0.041314) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -311.048788
Potential:      +44.022670
External:        +0.000000
XC:             +92.551686
Entropy (-ST):   -3.478318
Local:           -4.448668
--------------------------
Free energy:   -182.401418
Extrapolated:  -180.662259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50133    1.42103
  0   470     -0.49330    1.38747
  0   471     -0.46029    1.23901
  0   472     -0.45407    1.20948

  1   469     -0.45078    1.19370
  1   470     -0.42793    1.08176
  1   471     -0.41571    1.02083
  1   472     -0.40395    0.96206


Fermi level: -0.41154

No gap

Forces in eV/Ang:
  0 Pd   -0.04045    0.02354   -0.11983
  1 Pd   -0.01762    0.01000   -0.07114
  2 Pd    0.03417    0.00128   -0.06039
  3 Pd   -0.03394   -0.03843   -0.07087
  4 Au    0.02168    0.11325    0.00559
  5 Pd   -0.06744   -0.02631   -0.03909
  6 Pd    0.00023   -0.06406    0.02884
  7 Au    0.04769    0.04097    0.04200
  8 Au   -0.08423   -0.03030   -0.10874
  9 Pd    0.04467    0.08649    0.10467
 10 Pd    0.09645   -0.05418    0.05165
 11 Pd   -0.00951   -0.04820    0.11103
 12 Au    0.03477    0.01465    0.11553
 13 Au   -0.01294   -0.06236    0.16387
 14 Pd   -0.04896   -0.02792    0.07366
 15 Pd   -0.02250   -0.01589   -0.16664
 16 Pd   -0.03024    0.06499   -0.07558
 17 Pd   -0.01560   -0.00816   -0.08351
 18 Pd    0.00195    0.05292   -0.05062
 19 Pd    0.02122    0.05422   -0.01961
 20 Au   -0.07007   -0.05383   -0.08586
 21 Pd   -0.05429   -0.02757    0.06453
 22 Au    0.11999    0.01129    0.10919
 23 Au   -0.08502   -0.17247    0.10732
 24 Pd   -0.00744    0.05057   -0.05873
 25 Pd    0.06549    0.02480    0.15289
 26 Pd    0.00913   -0.04369    0.02258
 27 Pd    0.01805   -0.00961   -0.06197
 28 Au    0.02831    0.01557    0.20870
 29 Pd   -0.02622    0.00468    0.01524
 30 Pd    0.05594    0.14127    0.11489
 31 Pd    0.01996   -0.00672   -0.03778
 32 Pd    0.01377   -0.08042   -0.05006
 33 Pd   -0.00137   -0.00797   -0.00179
 34 Pd    0.04535   -0.06078   -0.02467
 35 Pd    0.01545   -0.04802   -0.00580
 36 Pd    0.02187   -0.04447   -0.05973
 37 Pd   -0.01292    0.05113   -0.11013
 38 Pd    0.01520   -0.06711   -0.01517
 39 Au   -0.12871   -0.00696    0.18822
 40 Pd   -0.02021    0.02272    0.08863
 41 Pd    0.08450   -0.04679   -0.02669
 42 Pd    0.02331   -0.01085   -0.06344
 43 Pd   -0.04402    0.00023   -0.05029
 44 Pd   -0.02638   -0.01145    0.05109
 45 Pd    0.02496    0.00460   -0.00256
 46 Pd    0.00015   -0.03805    0.02171
 47 Au    0.02338   -0.00003   -0.29202
 48 Pd    0.02898    0.02475    0.01279
 49 Pd    0.01354   -0.02001   -0.07298
 50 Pd    0.00606    0.04609    0.01756
 51 Pd   -0.02721    0.03003    0.03839
 52 Au   -0.01167    0.06211   -0.04178
 53 Pd    0.05107    0.01059   -0.00631
 54 Au   -0.04213    0.00433   -0.17243
 55 Pd   -0.00291    0.05648    0.12955
 56 Pd    0.00062    0.00968    0.00042
 57 Pd    0.01909    0.00267   -0.04529
 58 Pd    0.01080   -0.03614   -0.06090
 59 Pd   -0.00840    0.01087   -0.04256
 60 Pd   -0.09378    0.10831    0.08617
 61 Pd   -0.00080   -0.01441   -0.03350
 62 Pd    0.03229    0.02284    0.01020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688348   -0.002183    9.983756    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118018    2.469152    9.988119    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555301   -0.007627    9.990111    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947506    2.447460    9.986159    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377649    3.239317   12.317086    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970945    0.795446   12.297910    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529247    3.260033   12.302217    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.114108    0.815682   12.298335    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.543533    1.644789   14.647684    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966425    4.106689   14.704301    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374448    1.625486   14.636828    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774970    4.095630   14.673895    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.204984    4.913589   16.999476    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.762314    2.454834   17.022927    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.944225    2.452256   16.948784    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.534496    4.903990    9.959098    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956462    7.393234    9.983343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.359497    4.915104    9.950078    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.788200    7.402553    9.980558    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.228618    8.218053   12.318880    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.797622    5.753703   12.310938    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.360135    8.224169   12.307073    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.943241    5.750415   12.306325    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.363524    6.524470   14.738740    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.791100    9.005121   14.635735    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.220604    6.570924   14.650336    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.647884    9.002103   14.611141    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.380207   -0.003016   16.938991    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.645884    7.393982   17.026636    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.527904    0.003854   16.957909    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.788569    7.411904   16.956641    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378680   -0.006711   10.005299    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.800192    2.425800    9.987041    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865450   -0.000550   10.013867    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.295015    2.435499   10.002464    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695959    3.255066   12.322310    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.273682    0.807230   12.299678    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.236732    3.238710   12.307199    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.798977    0.788617   12.304575    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.220256    1.624745   14.627617    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.656349    4.091867   14.633640    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701784    1.639183   14.638748    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117192    4.103382   14.642176    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.520980    4.916895   16.914305    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.108592    2.460245   16.958497    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.734454    4.901197   16.943617    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.313580    2.445088   16.962997    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.219994    4.899539    9.869430    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.644873    7.404631    9.990485    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.721212    4.899579    9.967725    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.120798    7.390726    9.994934    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.535747    8.231661   12.327589    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.119433    5.738442   12.310603    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058741    8.233480   12.326187    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.649200    5.742818   12.323934    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.068155    6.564169   14.657814    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.464321    8.993827   14.621374    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.530147    6.558777   14.664012    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.956062    9.002764   14.622634    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.701488   -0.001318   16.937318    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.935423    7.400307   16.944343    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.875122   -0.031842   16.953211    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.145782    7.375309   16.939416    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:18:11  -183.531090  -2.20
iter:   2 15:21:29  -197.323220  -1.84  -2.09
iter:   3 15:24:44  -181.639950  -2.34  -1.75
iter:   4 15:28:02  -180.887141  -3.03  -2.43
iter:   5 15:31:18  -180.771816  -3.58  -2.69
iter:   6 15:34:35  -180.755472c -3.98  -2.88
iter:   7 15:37:55  -180.734251c -4.57  -2.95
iter:   8 15:41:18  -180.727578c -4.50  -3.13
iter:   9 15:44:33  -180.724214c -4.82  -3.25
iter:  10 15:47:46  -180.723640c -5.29  -3.39
iter:  11 15:51:03  -180.722805c -5.48  -3.47
iter:  12 15:54:15  -180.725666c -5.19  -3.55
iter:  13 15:57:29  -180.721696c -5.62  -3.44
iter:  14 16:00:45  -180.721655c -6.12  -3.74
iter:  15 16:04:02  -180.721353c -6.25  -3.82
iter:  16 16:07:21  -180.721107c -6.38  -3.85
iter:  17 16:10:40  -180.720899c -6.47  -3.97
iter:  18 16:13:58  -180.720998c -6.57  -4.05c
iter:  19 16:17:18  -180.720799c -6.67  -3.98
iter:  20 16:20:37  -180.720920c -6.49  -4.20c
iter:  21 16:23:54  -180.720863c -7.08  -4.38c
iter:  22 16:27:08  -180.720918c -7.11  -4.38c
iter:  23 16:30:25  -180.720943c -7.58c -4.55c

Converged after 23 iterations.

Dipole moment: (-26.642492, -0.592199, 0.040967) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -316.926312
Potential:      +48.859200
External:        +0.000000
XC:             +93.617479
Entropy (-ST):   -3.474204
Local:           -4.534208
--------------------------
Free energy:   -182.458045
Extrapolated:  -180.720943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50460    1.41852
  0   470     -0.49551    1.38033
  0   471     -0.46396    1.23802
  0   472     -0.45828    1.21104

  1   469     -0.45320    1.18668
  1   470     -0.43188    1.08208
  1   471     -0.42059    1.02584
  1   472     -0.40890    0.96739


Fermi level: -0.41542

No gap

Forces in eV/Ang:
  0 Pd    0.02761    0.01697   -0.06845
  1 Pd   -0.00430   -0.02604   -0.05247
  2 Pd   -0.02102    0.02266   -0.06461
  3 Pd   -0.00041   -0.00303   -0.02826
  4 Au    0.00095    0.04617    0.00291
  5 Pd   -0.00097    0.06842    0.00353
  6 Pd    0.06164    0.07257   -0.00773
  7 Au   -0.01343   -0.02050   -0.07709
  8 Au    0.05503    0.00332   -0.01078
  9 Pd    0.01607   -0.06671    0.00282
 10 Pd   -0.00705    0.01290    0.01338
 11 Pd    0.05925   -0.03371    0.05827
 12 Au    0.03722    0.00593    0.07542
 13 Au    0.03040   -0.02746    0.11893
 14 Pd   -0.05073   -0.04741    0.03801
 15 Pd    0.01546    0.02239   -0.02304
 16 Pd   -0.02343   -0.00511   -0.00669
 17 Pd    0.00527   -0.00479   -0.01028
 18 Pd    0.00867   -0.00202   -0.00349
 19 Pd   -0.04011   -0.07678   -0.00672
 20 Au    0.05278   -0.01896   -0.03137
 21 Pd    0.02335   -0.08066    0.03536
 22 Au    0.00319   -0.02728   -0.00974
 23 Au    0.07980   -0.02417    0.05070
 24 Pd   -0.01742   -0.05553   -0.04064
 25 Pd   -0.00260   -0.02946    0.05732
 26 Pd   -0.02944   -0.01384    0.07816
 27 Pd   -0.00237   -0.01439   -0.01420
 28 Au    0.01869   -0.00828    0.14264
 29 Pd    0.00810    0.02544   -0.00908
 30 Pd    0.04849    0.08130    0.08481
 31 Pd    0.01447    0.01156   -0.06717
 32 Pd   -0.00079   -0.00275   -0.02529
 33 Pd   -0.00433   -0.01115   -0.05624
 34 Pd    0.01491    0.00078   -0.04840
 35 Pd   -0.00251    0.04407   -0.01229
 36 Pd    0.01237    0.02780    0.04126
 37 Pd   -0.04023    0.08501   -0.04538
 38 Pd   -0.00386    0.08608    0.02902
 39 Au   -0.00513    0.04601    0.05704
 40 Pd   -0.06280    0.01765    0.02339
 41 Pd   -0.03855   -0.01634   -0.02155
 42 Pd    0.01173   -0.00613   -0.09255
 43 Pd   -0.02369    0.00100    0.03153
 44 Pd    0.00171   -0.01560    0.02933
 45 Pd   -0.03139    0.01936    0.03263
 46 Pd   -0.04638   -0.01332    0.01590
 47 Au   -0.00348    0.01456   -0.13071
 48 Pd    0.00956   -0.03686    0.00063
 49 Pd   -0.01844    0.00923   -0.03087
 50 Pd    0.01202    0.00096    0.00744
 51 Pd    0.01242   -0.09676    0.00080
 52 Au    0.02657    0.00056   -0.04094
 53 Pd    0.00330   -0.09067   -0.00105
 54 Au   -0.08176   -0.01981   -0.08448
 55 Pd   -0.05292   -0.00430    0.02085
 56 Pd    0.02334    0.01036    0.02850
 57 Pd   -0.00110    0.00581   -0.09266
 58 Pd    0.02019   -0.01226   -0.02404
 59 Pd   -0.01717    0.01705   -0.01743
 60 Pd   -0.03504    0.06915    0.10400
 61 Pd   -0.01958    0.04868    0.00029
 62 Pd   -0.01641    0.01855    0.06134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688928    0.000532    9.968971    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116517    2.467515    9.977535    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555559   -0.005559    9.978544    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945007    2.444611    9.978493    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.378524    3.244567   12.317679    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970091    0.800619   12.294807    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535991    3.265372   12.300404    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.113099    0.813953   12.287480    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.548360    1.645011   14.644394    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970926    4.102199   14.716604    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376358    1.623845   14.640645    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779812    4.089668   14.689952    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.209774    4.914703   17.018961    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.761774    2.448912   17.052474    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.934301    2.444565   16.955937    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.535127    4.905082    9.945707    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952172    7.397247    9.977986    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.357524    4.914256    9.939993    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.788441    7.407691    9.976102    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225761    8.213087   12.317608    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.802357    5.751856   12.303331    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.359315    8.216746   12.312615    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.945758    5.749234   12.307386    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.369433    6.512230   14.761491    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787992    8.998941   14.628775    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.223111    6.570070   14.664814    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.646075    8.997875   14.619326    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.380839   -0.005564   16.933725    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.650718    7.396048   17.061182    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526663    0.007776   16.958122    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.795801    7.431894   16.972173    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381378   -0.006238    9.995969    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.801035    2.419002    9.980552    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864927   -0.002327   10.008171    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.299827    2.430972    9.995663    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695383    3.256633   12.321182    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.274826    0.807948   12.301010    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.233713    3.246887   12.296525    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.799322    0.793921   12.306371    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.216007    1.628869   14.640487    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.650261    4.094455   14.639590    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699498    1.635634   14.635683    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119020    4.103162   14.629093    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.514192    4.917292   16.912393    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.106450    2.458187   16.964949    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.735068    4.902233   16.946944    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.311178    2.440629   16.967279    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.220928    4.899600    9.827148    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.648421    7.404567    9.989844    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.721540    4.898295    9.957434    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.122530    7.394605    9.995869    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.535978    8.224942   12.330249    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.122307    5.741107   12.303163    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.061614    8.227132   12.326967    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.639068    5.741463   12.308146    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063083    6.566812   14.667686    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.466552    8.993502   14.623612    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529470    6.560315   14.654138    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958739    8.999069   14.616183    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.698887    0.001096   16.932069    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.925006    7.416239   16.959943    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.873801   -0.029823   16.952473    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.147688    7.378853   16.946385    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:35:13  -181.653727  -2.45
iter:   2 16:38:30  -181.549651  -2.57  -2.31
iter:   3 16:41:48  -182.030724  -2.99  -2.43
iter:   4 16:45:05  -180.784270  -3.56  -2.24
iter:   5 16:48:20  -180.768623  -4.39  -2.99
iter:   6 16:51:30  -180.761998c -4.34  -3.12
iter:   7 16:54:40  -180.757689c -4.89  -3.25
iter:   8 16:57:51  -180.756770c -5.07  -3.38
iter:   9 17:01:01  -180.756824c -5.58  -3.47
iter:  10 17:04:11  -180.759229c -5.48  -3.51
iter:  11 17:07:23  -180.755362c -5.57  -3.40
iter:  12 17:10:35  -180.755599c -5.86  -3.66
iter:  13 17:13:44  -180.754809c -5.97  -3.78
iter:  14 17:16:54  -180.754918c -6.32  -3.82
iter:  15 17:20:06  -180.754977c -6.33  -3.90
iter:  16 17:23:19  -180.754741c -6.53  -3.89
iter:  17 17:26:32  -180.754609c -6.53  -3.98
iter:  18 17:29:43  -180.754700c -6.40  -4.13c
iter:  19 17:32:53  -180.754548c -7.00  -4.31c
iter:  20 17:36:05  -180.754612c -7.04  -4.39c
iter:  21 17:39:20  -180.754620c -7.39  -4.49c
iter:  22 17:42:32  -180.754623c -7.41c -4.45c

Converged after 22 iterations.

Dipole moment: (-26.098052, -1.222635, 0.039943) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -323.693856
Potential:      +54.477623
External:        +0.000000
XC:             +94.741601
Entropy (-ST):   -3.466087
Local:           -4.546948
--------------------------
Free energy:   -182.487667
Extrapolated:  -180.754623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50720    1.41291
  0   470     -0.49866    1.37689
  0   471     -0.46814    1.23912
  0   472     -0.46213    1.21059

  1   469     -0.45497    1.17611
  1   470     -0.43475    1.07671
  1   471     -0.42548    1.03052
  1   472     -0.41249    0.96559


Fermi level: -0.41938

No gap

Forces in eV/Ang:
  0 Pd    0.01984   -0.01565   -0.01126
  1 Pd    0.01417   -0.00114   -0.02323
  2 Pd   -0.01025    0.00509   -0.03499
  3 Pd    0.01492    0.02187   -0.00515
  4 Au    0.01521    0.02829   -0.00187
  5 Pd    0.01569    0.00353    0.00161
  6 Pd    0.02045    0.04375   -0.04492
  7 Au    0.00187   -0.00893   -0.04501
  8 Au   -0.01107   -0.01579   -0.01671
  9 Pd    0.01006   -0.05012   -0.02709
 10 Pd   -0.00793    0.03108    0.02388
 11 Pd    0.05189   -0.01385    0.02895
 12 Au    0.01812    0.00770    0.04830
 13 Au    0.01144   -0.00036    0.05601
 14 Pd   -0.00494   -0.03444    0.03776
 15 Pd    0.01799    0.01676    0.01665
 16 Pd    0.00863   -0.02773    0.02072
 17 Pd    0.01693    0.00125    0.01527
 18 Pd    0.00075   -0.02501    0.00269
 19 Pd   -0.00869   -0.02895    0.00004
 20 Au    0.01272   -0.02662    0.01413
 21 Pd    0.03134   -0.05920   -0.02754
 22 Au    0.03857   -0.03300   -0.02429
 23 Au    0.04927    0.01782    0.03671
 24 Pd    0.00872   -0.02950   -0.01356
 25 Pd   -0.00388   -0.04294    0.03386
 26 Pd   -0.03325   -0.01244    0.03965
 27 Pd   -0.01324   -0.00043    0.02927
 28 Au   -0.00126   -0.01428    0.06688
 29 Pd    0.01495    0.01608   -0.01245
 30 Pd    0.03377    0.02449    0.05809
 31 Pd   -0.00446    0.00704   -0.01915
 32 Pd   -0.00453    0.04200   -0.01109
 33 Pd    0.00895   -0.00112   -0.01839
 34 Pd   -0.01256    0.02878   -0.02823
 35 Pd   -0.00410    0.05204   -0.02649
 36 Pd   -0.02000    0.02723    0.02093
 37 Pd   -0.01914    0.03826   -0.00863
 38 Pd    0.00515    0.05029    0.02420
 39 Au    0.02283    0.03769   -0.03527
 40 Pd   -0.02985    0.02058   -0.01792
 41 Pd   -0.01124    0.02010   -0.01909
 42 Pd   -0.01643   -0.00777   -0.01774
 43 Pd   -0.01857    0.01218    0.01697
 44 Pd   -0.00545    0.00294   -0.02757
 45 Pd   -0.02890    0.00236    0.01593
 46 Pd   -0.03017    0.01831    0.02197
 47 Au   -0.02162    0.00431   -0.04407
 48 Pd   -0.00831   -0.02427   -0.02425
 49 Pd   -0.01246    0.00982   -0.01265
 50 Pd    0.00633   -0.01998   -0.02020
 51 Pd    0.01728   -0.02272   -0.03597
 52 Au   -0.04759   -0.04231   -0.03026
 53 Pd   -0.04050   -0.02596    0.01730
 54 Au    0.00238   -0.03707    0.00976
 55 Pd   -0.04980   -0.03871   -0.02830
 56 Pd    0.01434    0.01226    0.00374
 57 Pd    0.02157   -0.01521    0.00507
 58 Pd    0.00234   -0.01360    0.02313
 59 Pd   -0.01242    0.01917   -0.00495
 60 Pd    0.01175    0.01425    0.02903
 61 Pd   -0.02347    0.05547    0.02452
 62 Pd   -0.02500   -0.00286    0.04228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690646   -0.000632    9.960811    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117710    2.467535    9.969808    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555351   -0.004554    9.969171    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945466    2.445922    9.974006    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.381318    3.250732   12.317677    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971268    0.801116   12.292856    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540239    3.271157   12.293606    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.113757    0.812895   12.278483    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.546572    1.642491   14.639645    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974605    4.095958   14.720312    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377423    1.626375   14.646076    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787482    4.085289   14.701615    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.213866    4.916311   17.034627    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.761839    2.446102   17.073510    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.929663    2.437028   16.964424    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.537230    4.907063    9.940122    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.951666    7.396289    9.977566    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.358509    4.914078    9.936292    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.788370    7.407504    9.973727    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.224680    8.209672   12.316996    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.804106    5.747298   12.301590    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.361933    8.207102   12.310986    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.953573    5.745044   12.305888    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.375847    6.507426   14.778147    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.788126    8.993952   14.624058    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.224623    6.564855   14.676732    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.641570    8.993933   14.626662    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.379561   -0.006558   16.934975    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.652725    7.395603   17.085996    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.527562    0.011273   16.956955    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803208    7.444473   16.986716    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381851   -0.005480    9.990363    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.801007    2.420623    9.975943    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866061   -0.003105   10.004567    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.300518    2.432001    9.989558    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.694724    3.262762   12.317223    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.272348    0.810743   12.302600    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.230753    3.254027   12.290195    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.800524    0.800077   12.309545    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.215943    1.634658   14.642067    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.644898    4.098324   14.640217    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698887    1.636739   14.631876    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117457    4.102073   14.622365    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.508355    4.919197   16.912111    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.104206    2.457967   16.963916    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.732717    4.902445   16.949759    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.307343    2.440951   16.972324    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.218717    4.899696    9.800144    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.649079    7.402708    9.986151    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.720770    4.898458    9.950536    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.123973    7.394269    9.993395    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537835    8.221986   12.326920    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.116019    5.737109   12.295985    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.057780    8.223510   12.329825    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.636586    5.736258   12.302540    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055231    6.563443   14.669449    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.468924    8.994761   14.624290    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.532375    6.558802   14.652559    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.959866    8.995261   14.616298    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696282    0.004583   16.928779    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.921464    7.425316   16.969419    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870486   -0.022828   16.955229    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.146097    7.379886   16.953952    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:47:15  -181.630808  -2.67
iter:   2 17:50:29  -186.731544  -2.38  -2.33
iter:   3 17:53:41  -181.025711  -2.75  -1.97
iter:   4 17:56:53  -180.785728  -3.62  -2.69
iter:   5 18:00:06  -180.778505c -4.30  -3.09
iter:   6 18:03:19  -180.772606c -4.79  -3.16
iter:   7 18:06:32  -180.769816c -4.85  -3.28
iter:   8 18:09:51  -180.767689c -5.17  -3.42
iter:   9 18:13:09  -180.767259c -5.72  -3.58
iter:  10 18:16:29  -180.766997c -5.83  -3.65
iter:  11 18:19:51  -180.766728c -5.58  -3.74
iter:  12 18:23:10  -180.767046c -6.22  -3.94
iter:  13 18:26:30  -180.766560c -6.38  -3.85
iter:  14 18:29:49  -180.766368c -6.56  -4.10c
iter:  15 18:33:08  -180.766258c -6.44  -4.18c
iter:  16 18:36:30  -180.766134c -6.87  -4.25c
iter:  17 18:39:52  -180.766106c -7.14  -4.38c
iter:  18 18:43:16  -180.766100c -7.19  -4.45c
iter:  19 18:46:38  -180.766089c -7.51c -4.53c

Converged after 19 iterations.

Dipole moment: (-26.159315, -2.003884, 0.042446) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -327.739420
Potential:      +57.760307
External:        +0.000000
XC:             +95.491593
Entropy (-ST):   -3.461824
Local:           -4.547657
--------------------------
Free energy:   -182.497001
Extrapolated:  -180.766089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50874    1.40974
  0   470     -0.50128    1.37821
  0   471     -0.47104    1.24189
  0   472     -0.46429    1.20985

  1   469     -0.45671    1.17336
  1   470     -0.43675    1.07521
  1   471     -0.42836    1.03337
  1   472     -0.41425    0.96283


Fermi level: -0.42168

No gap

Forces in eV/Ang:
  0 Pd    0.00203   -0.01250    0.02737
  1 Pd    0.01080    0.00668   -0.00249
  2 Pd    0.00277   -0.00558   -0.00353
  3 Pd    0.02207    0.01648    0.01055
  4 Au    0.00921   -0.03755    0.00634
  5 Pd    0.02122   -0.00318    0.00037
  6 Pd   -0.00799   -0.00656   -0.02872
  7 Au   -0.01494    0.00228   -0.02622
  8 Au   -0.00294    0.00087   -0.01808
  9 Pd   -0.00746   -0.02122   -0.03266
 10 Pd   -0.01649    0.01246    0.01147
 11 Pd    0.00954    0.00970   -0.00156
 12 Au   -0.00353    0.00083    0.02852
 13 Au    0.00112    0.01827   -0.00042
 14 Pd    0.00696   -0.00303   -0.00402
 15 Pd    0.01001    0.01180    0.02714
 16 Pd    0.01826   -0.02491    0.01556
 17 Pd    0.01860    0.00378    0.01023
 18 Pd    0.00550   -0.03083    0.00462
 19 Pd    0.00873   -0.01989   -0.00253
 20 Au    0.03816    0.00185    0.03935
 21 Pd    0.01517    0.01019   -0.02349
 22 Au   -0.03457    0.00128    0.00769
 23 Au    0.02067    0.01387    0.01442
 24 Pd   -0.00042   -0.00990    0.00181
 25 Pd   -0.01456   -0.01904   -0.00411
 26 Pd   -0.00255   -0.00226    0.00671
 27 Pd   -0.00703   -0.00320    0.02580
 28 Au    0.00084   -0.00558    0.00447
 29 Pd    0.00571    0.00239   -0.01617
 30 Pd    0.00741   -0.01033    0.01194
 31 Pd   -0.00040   -0.00049    0.02460
 32 Pd   -0.00492    0.03057    0.00416
 33 Pd    0.00413    0.01323    0.00848
 34 Pd   -0.01605    0.02154   -0.00430
 35 Pd   -0.00319   -0.02145   -0.02934
 36 Pd    0.00820    0.00309   -0.01318
 37 Pd    0.00681   -0.00602   -0.00055
 38 Pd   -0.00954    0.00135   -0.01171
 39 Au    0.03093    0.00256   -0.03166
 40 Pd    0.00662   -0.01044   -0.01634
 41 Pd   -0.01421    0.02135   -0.02374
 42 Pd   -0.00982    0.00351    0.01329
 43 Pd   -0.00146    0.00297   -0.00778
 44 Pd   -0.00371    0.01230   -0.05467
 45 Pd   -0.01779   -0.00263   -0.00867
 46 Pd   -0.01418    0.02984   -0.00920
 47 Au   -0.01021    0.00812    0.01884
 48 Pd   -0.01146   -0.01171   -0.00996
 49 Pd   -0.01503    0.00597   -0.01677
 50 Pd   -0.00699   -0.01231   -0.01336
 51 Pd   -0.00473   -0.01263   -0.02158
 52 Au    0.02732    0.00610    0.00247
 53 Pd   -0.01461    0.01123    0.00197
 54 Au   -0.02093    0.00335    0.01307
 55 Pd    0.01065   -0.01018   -0.01726
 56 Pd   -0.00441   -0.00828   -0.00633
 57 Pd   -0.00132   -0.02063    0.00327
 58 Pd   -0.00600    0.00663    0.00938
 59 Pd   -0.00109    0.01457   -0.01295
 60 Pd    0.02035   -0.01036   -0.01662
 61 Pd   -0.01739    0.02583    0.00299
 62 Pd   -0.02147   -0.00244   -0.01313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691045   -0.001964    9.962891    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118931    2.468133    9.968945    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555522   -0.004961    9.968075    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947815    2.447776    9.974733    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.382582    3.248367   12.318314    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973128    0.800921   12.292882    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539832    3.270931   12.290372    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.112622    0.813258   12.275623    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.545599    1.642114   14.636845    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974174    4.093482   14.716536    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376221    1.627899   14.647831    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789341    4.085795   14.702101    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214061    4.916599   17.038349    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.762370    2.447610   17.074478    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.930164    2.436122   16.964995    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.538421    4.908503    9.942559    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.953478    7.393543    9.979171    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.360708    4.914426    9.937564    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.789020    7.404046    9.974136    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225420    8.207308   12.316614    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.807704    5.746603   12.305326    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.363773    8.206795   12.308677    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.951490    5.744595   12.307017    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.378288    6.508396   14.779697    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.788221    8.992870   14.623699    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.223416    6.562286   14.677497    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.640744    8.993363   14.628248    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378735   -0.006907   16.937760    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.652827    7.394709   17.087824    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.528321    0.011733   16.955166    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804823    7.444183   16.989331    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381842   -0.005400    9.992298    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.800484    2.424162    9.976049    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866592   -0.001832   10.005013    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.298863    2.434456    9.988560    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.694491    3.261306   12.313809    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.273093    0.811315   12.301412    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.230877    3.254623   12.289500    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.799700    0.800857   12.308755    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.218609    1.635552   14.639476    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.644801    4.097740   14.638807    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697781    1.638907   14.629021    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.116398    4.102176   14.623016    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.507878    4.919654   16.911646    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.103728    2.459154   16.958233    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.730342    4.902370   16.949170    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.305195    2.444121   16.971720    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.217458    4.900718    9.801050    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.647859    7.401006    9.984961    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.718974    4.899234    9.948580    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.123399    7.392818    9.991906    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537500    8.220177   12.324339    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.118008    5.737403   12.295623    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055944    8.223919   12.330150    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.634149    5.735991   12.302976    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055408    6.562062   14.667788    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.468758    8.994324   14.623828    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.532759    6.556469   14.652429    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.959380    8.995601   14.617349    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.695954    0.006395   16.927302    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.923384    7.424805   16.968701    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.868297   -0.019203   16.955676    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.143520    7.379694   16.953410    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:51:30  -180.850079  -3.67
iter:   2 18:54:54  -181.644553  -3.34  -2.86
iter:   3 18:58:16  -180.789233  -3.67  -2.32
iter:   4 19:01:39  -180.769877  -4.79  -3.19
iter:   5 19:05:00  -180.769726c -5.55  -3.65
iter:   6 19:08:22  -180.769074c -5.88  -3.78
iter:   7 19:11:44  -180.768905c -5.91  -3.85
iter:   8 19:15:06  -180.768719c -6.32  -4.00c
iter:   9 19:18:28  -180.768785c -6.69  -4.10c
iter:  10 19:21:53  -180.768679c -6.96  -4.08c
iter:  11 19:25:17  -180.768823c -6.58  -4.25c
iter:  12 19:28:43  -180.768705c -7.21  -4.34c
iter:  13 19:32:07  -180.768779c -7.26  -4.40c
iter:  14 19:35:29  -180.768778c -7.64c -4.51c

Converged after 14 iterations.

Dipole moment: (-26.948285, -2.299397, 0.038810) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -328.297082
Potential:      +58.279931
External:        +0.000000
XC:             +95.519148
Entropy (-ST):   -3.462537
Local:           -4.539507
--------------------------
Free energy:   -182.500046
Extrapolated:  -180.768778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50860    1.40999
  0   470     -0.50153    1.38014
  0   471     -0.47053    1.24041
  0   472     -0.46453    1.21197

  1   469     -0.45623    1.17200
  1   470     -0.43593    1.07210
  1   471     -0.42770    1.03109
  1   472     -0.41392    0.96220


Fermi level: -0.42148

No gap

Forces in eV/Ang:
  0 Pd   -0.00551   -0.00772    0.00527
  1 Pd    0.00773    0.00527   -0.01349
  2 Pd    0.00844   -0.00237   -0.00040
  3 Pd    0.00834    0.00227    0.00078
  4 Au    0.00080   -0.00298    0.01448
  5 Pd   -0.00321   -0.01343    0.00402
  6 Pd   -0.00651   -0.01160   -0.00848
  7 Au    0.00894   -0.01276   -0.00143
  8 Au   -0.00032   -0.00419   -0.00997
  9 Pd   -0.00177   -0.00132   -0.00737
 10 Pd    0.00838   -0.00717    0.02313
 11 Pd   -0.00452   -0.00672    0.01866
 12 Au   -0.00949    0.00433    0.02069
 13 Au   -0.00674    0.01292   -0.01025
 14 Pd   -0.00364    0.00656   -0.00623
 15 Pd    0.00386    0.00173    0.00469
 16 Pd    0.00787   -0.00305    0.00453
 17 Pd    0.00927    0.00461    0.01766
 18 Pd    0.00274   -0.01267    0.00220
 19 Pd    0.00529    0.01482    0.00597
 20 Au   -0.02751    0.00047    0.02344
 21 Pd   -0.00165   -0.00329    0.00874
 22 Au    0.02442    0.00046    0.02236
 23 Au   -0.01325    0.00276    0.00714
 24 Pd   -0.00482    0.00250    0.00059
 25 Pd    0.01261    0.00180    0.02775
 26 Pd    0.00537   -0.00833    0.00719
 27 Pd    0.00254   -0.00114    0.01373
 28 Au    0.00060   -0.00056   -0.00544
 29 Pd   -0.00548    0.00328   -0.00651
 30 Pd    0.00174    0.00327    0.01493
 31 Pd    0.00256   -0.00510    0.01623
 32 Pd    0.00177    0.00862   -0.00534
 33 Pd    0.00064    0.00203    0.00805
 34 Pd   -0.00762    0.00786   -0.01009
 35 Pd    0.00278    0.01417   -0.01868
 36 Pd   -0.00810   -0.01794   -0.00723
 37 Pd    0.00722   -0.01693   -0.00165
 38 Pd    0.00866   -0.01822    0.00691
 39 Au   -0.00834   -0.01879   -0.00957
 40 Pd    0.00662    0.00801   -0.00266
 41 Pd   -0.00006   -0.00686   -0.01140
 42 Pd   -0.00347    0.00770   -0.00417
 43 Pd    0.00316    0.00398   -0.00211
 44 Pd    0.00028    0.00272   -0.02517
 45 Pd   -0.00424    0.00323    0.00230
 46 Pd   -0.00434    0.00803    0.00227
 47 Au   -0.00066    0.00267    0.00842
 48 Pd    0.00071    0.00050   -0.00460
 49 Pd   -0.00723    0.00500   -0.00106
 50 Pd   -0.00672    0.00498   -0.00762
 51 Pd   -0.00123    0.01557    0.00628
 52 Au   -0.02729    0.00173    0.00589
 53 Pd    0.00014   -0.00288    0.00690
 54 Au    0.03949    0.00176    0.00731
 55 Pd    0.00231    0.00326   -0.00814
 56 Pd    0.00286    0.00063    0.00066
 57 Pd    0.00733    0.00656    0.02037
 58 Pd   -0.01171   -0.00601   -0.00160
 59 Pd   -0.00352    0.01128   -0.00682
 60 Pd   -0.00616    0.00431   -0.01123
 61 Pd   -0.00490    0.00069   -0.00601
 62 Pd    0.00346    0.00337   -0.01390

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    67.690    67.690   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    310.629   310.629   1.1% |
Hamiltonian:                                39.334     0.154   0.0% |
 Atomic:                                     9.211     7.317   0.0% |
  XC Correction:                             1.894     1.894   0.0% |
 Calculate atomic Hamiltonians:             21.288    21.288   0.1% |
 Communicate:                                0.041     0.041   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.086     0.086   0.0% |
 XC 3D grid:                                 8.551     8.551   0.0% |
LCAO initialization:                       241.690     0.529   0.0% |
 LCAO eigensolver:                          11.467     0.003   0.0% |
  Calculate projections:                     0.142     0.142   0.0% |
  DenseAtomicCorrection:                     0.122     0.122   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           1.206     1.206   0.0% |
  Potential matrix:                          9.899     9.899   0.0% |
  Sum over cells:                            0.077     0.077   0.0% |
 LCAO to grid:                             226.995   226.995   0.8% |
 Set positions (LCAO WFS):                   2.700     0.563   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.555     1.555   0.0% |
  ST tci:                                    0.473     0.473   0.0% |
  mktci:                                     0.105     0.105   0.0% |
PWDescriptor:                                0.716     0.716   0.0% |
Redistribute:                                0.080     0.080   0.0% |
SCF-cycle:                               26876.314   825.350   3.0% ||
 Davidson:                               23491.805  4952.463  17.8% |------|
  Apply H:                                1876.463  1846.477   6.6% |--|
   HMM T:                                   29.986    29.986   0.1% |
  Subspace diag:                          3773.035     0.053   0.0% |
   calc_h_matrix:                         2583.258   762.122   2.7% ||
    Apply H:                              1821.136  1788.086   6.4% |--|
     HMM T:                                 33.050    33.050   0.1% |
   diagonalize:                             94.592    94.592   0.3% |
   rotate_psi:                            1095.133  1095.133   3.9% |-|
  calc. matrices:                         8441.346  4759.133  17.1% |------|
   Apply H:                               3682.213  3621.133  13.0% |----|
    HMM T:                                  61.080    61.080   0.2% |
  diagonalize:                            2373.780  2373.780   8.5% |--|
  rotate_psi:                             2074.717  2074.717   7.5% |--|
 Density:                                 1621.231     0.011   0.0% |
  Atomic density matrices:                   3.932     3.932   0.0% |
  Mix:                                     616.528   616.528   2.2% ||
  Multipole moments:                         0.225     0.225   0.0% |
  Pseudo density:                         1000.536  1000.527   3.6% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              845.975     3.598   0.0% |
  Atomic:                                  148.692   106.228   0.4% |
   XC Correction:                           42.464    42.464   0.2% |
  Calculate atomic Hamiltonians:           495.845   495.845   1.8% ||
  Communicate:                               0.764     0.764   0.0% |
  Poisson:                                   1.848     1.848   0.0% |
  XC 3D grid:                              195.228   195.228   0.7% |
 Orthonormalize:                            91.953     0.004   0.0% |
  calc_s_matrix:                            15.818    15.818   0.1% |
  inverse-cholesky:                          1.863     1.863   0.0% |
  projections:                              51.297    51.297   0.2% |
  rotate_psi_s:                             22.971    22.971   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     243.236   243.236   0.9% |
-------------------------------------------------------------------
Total:                                             27779.690 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:36:23 2023
