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

User:   lacmarco@node055.cluster
Date:   Mon Mar 27 14:51:42 2023
Arch:   x86_64
Pid:    68745
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: -13714996.335761

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: 253.69 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    PPd    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     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 14:58:58  -238.718907
iter:   2 15:01:28  -221.673595  -1.34  -1.21
iter:   3 15:03:55  -205.623530  -1.13  -1.27
iter:   4 15:06:27  -213.934895  -0.76  -1.39
iter:   5 15:08:57  -195.506402  -1.42  -1.55
iter:   6 15:11:24  -188.612939  -2.09  -1.77
iter:   7 15:13:56  -187.235037  -2.25  -1.83
iter:   8 15:16:26  -186.765827  -2.48  -1.87
iter:   9 15:18:55  -185.260515  -2.29  -1.94
iter:  10 15:21:25  -184.997793  -2.76  -2.08
iter:  11 15:23:55  -184.911756c -2.77  -2.16
iter:  12 15:26:25  -184.761572c -3.42  -2.24
iter:  13 15:28:56  -184.579147c -3.08  -2.30
iter:  14 15:31:27  -184.499786c -3.31  -2.44
iter:  15 15:33:58  -184.437249c -3.44  -2.54
iter:  16 15:36:30  -184.414921c -4.04  -2.67
iter:  17 15:39:03  -184.394634c -3.96  -2.72
iter:  18 15:41:35  -184.386269c -4.16  -2.81
iter:  19 15:44:05  -184.368920c -4.21  -2.90
iter:  20 15:46:36  -184.363166c -4.77  -3.03
iter:  21 15:49:06  -184.362790c -4.86  -3.16
iter:  22 15:51:36  -184.362074c -4.92  -3.19
iter:  23 15:54:08  -184.360846c -5.06  -3.30
iter:  24 15:56:38  -184.359091c -5.45  -3.38
iter:  25 15:59:10  -184.358964c -5.82  -3.55
iter:  26 16:01:43  -184.358610c -5.81  -3.58
iter:  27 16:04:15  -184.358555c -6.17  -3.69
iter:  28 16:06:47  -184.358560c -5.92  -3.71
iter:  29 16:09:20  -184.358587c -6.55  -3.78
iter:  30 16:11:54  -184.358708c -6.48  -3.79
iter:  31 16:14:26  -184.358643c -6.48  -3.87
iter:  32 16:16:58  -184.358862c -6.55  -3.93
iter:  33 16:19:30  -184.358807c -6.80  -4.05c
iter:  34 16:22:02  -184.358806c -6.77  -4.14c
iter:  35 16:24:35  -184.358810c -6.83  -4.31c
iter:  36 16:27:07  -184.358771c -7.02  -4.26c
iter:  37 16:29:39  -184.358720c -7.70c -4.49c

Converged after 37 iterations.

Dipole moment: (-28.548053, -1.654712, -0.006531) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -299.905851
Potential:      +30.081039
External:        +0.000000
XC:             +91.714756
Entropy (-ST):   -3.489107
Local:           -4.504111
--------------------------
Free energy:   -186.103274
Extrapolated:  -184.358720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44527    1.44356
  0   478     -0.42898    1.37585
  0   479     -0.41446    1.31185
  0   480     -0.39826    1.23700

  1   477     -0.37289    1.11425
  1   478     -0.35507    1.02564
  1   479     -0.34916    0.99612
  1   480     -0.33960    0.94833


Fermi level: -0.34994

No gap

Forces in eV/Ang:
  0 Pd   -0.07397   -0.04946   -0.02231
  1 Pd   -0.00174    0.08955   -0.02737
  2 Pd    0.09622   -0.06517   -0.01938
  3 Pd   -0.06118   -0.04766   -0.04238
  4 Au   -0.02140   -0.42122   -0.03596
  5 Pd    0.16565   -0.17010   -0.12372
  6 Pd   -0.08089   -0.07064   -0.10200
  7 Au   -0.10486   -0.06273   -0.19861
  8 Au    0.09693    0.06096    0.21271
  9 Pd   -0.10172   -0.06445    0.26723
 10 Pd   -0.11942   -0.14170   -0.07640
 11 Pd   -0.04585   -0.02159   -0.04042
 12 Au    0.02600    0.01586    0.48224
 13 Au   -0.23475   -0.10385    0.62701
 14 Pd   -0.21058    0.02170    0.06292
 15 Pd   -0.04326    0.02520    0.04365
 16 Pd   -0.02550   -0.07710   -0.17943
 17 Pd    0.01236    0.11919   -0.06476
 18 Pd   -0.13057    0.00793   -0.32943
 19 Pd   -0.06817    0.20861   -0.11274
 20 Pd    0.09896    0.17252    0.03111
 21 Au    0.08146    0.22543    0.00285
 22 Pd   -0.09324    0.27231   -0.08577
 23 Au   -0.24688    0.13222   -0.21673
 24 Au   -0.02919    0.17252    0.41665
 25 Pd   -0.02073   -0.06436    0.06985
 26 Pd    0.05972    0.17542   -0.05802
 27 Pd    0.10785   -0.02608   -0.21004
 28 Pd    0.00676   -0.04132   -0.02583
 29 Au    0.09216    0.17679    0.45270
 30 Pd   -0.07499    0.02494    0.04224
 31 Pd   -0.13045    0.15831    0.06951
 32 Pd   -0.00797   -0.04967    0.08223
 33 Pd    0.02097   -0.18533   -0.06059
 34 Pd    0.00450    0.00144    0.12245
 35 Pd    0.04780   -0.11889    0.05268
 36 Pd   -0.05889   -0.13668    0.04058
 37 Pd   -0.09995   -0.05646   -0.09601
 38 Pd    0.17494   -0.35170    0.07812
 39 Pd    0.00500   -0.18385   -0.08452
 40 Au    0.17285   -0.12274   -0.21976
 41 Pd    0.23513   -0.05105   -0.07756
 42 Pd   -0.08380    0.05376    0.06952
 43 Pd   -0.09125    0.06320    0.12283
 44 Pd   -0.04268    0.02463   -0.11474
 45 Pd   -0.09793    0.02472    0.01179
 46 Pd    0.21784   -0.12214   -0.07565
 47 Pd    0.28140   -0.08456    0.08425
 48 Au    0.02018   -0.12836   -0.82665
 49 Pd    0.06538    0.24642   -0.08961
 50 Pd    0.14286   -0.10261   -0.19786
 51 Pd   -0.00648    0.11040   -0.05380
 52 Pd   -0.01022    0.30179    0.05525
 53 Au    0.00248   -0.01878   -0.01284
 54 Pd    0.00316    0.33965    0.08784
 55 Au    0.16559    0.07417    0.22381
 56 Pd    0.13463    0.04574    0.07805
 57 Pd   -0.05823   -0.14930   -0.10404
 58 Pd   -0.17266    0.09108    0.25082
 59 Pd   -0.03218   -0.00620   -0.04475
 60 Pd   -0.00004    0.00615   -0.07945
 61 Pd   -0.07416    0.05763    0.00655
 62 Pd    0.06382   -0.22844    0.04349
 63 Pd    0.14176    0.02466   -0.08560

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     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     3.694875   -0.004946    9.997769    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120862    2.466327    9.997263    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549422   -0.006517    9.998062    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952447    2.452606    9.995762    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.375189    3.234374   12.313237    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975130    0.802114   12.304461    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531712    3.269432   12.306632    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110550    0.812851   12.296971    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549494    1.644344   14.654936    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948393    4.089175   14.660388    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365387    1.624078   14.626026    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791508    4.093461   14.629623    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.217459    4.916330   16.998722    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.772618    2.446987   17.013199    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.356272    4.916914   16.956789    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954239    2.459892   16.954863    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537251    4.907034    9.982057    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959800    7.384035    9.993524    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364273    4.915537    9.967057    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789277    7.392977    9.988726    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224755    8.208493   12.319943    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.804239    5.756411   12.317117    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368005    8.218471   12.308255    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.933877    5.747090   12.295159    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.374410    6.570244   14.675330    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794021    9.003928   14.640651    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220831    6.570534   14.627863    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644408    9.007756   14.612661    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378005   -0.004132   16.947915    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.642839    7.389796   16.995767    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532302    0.002494   16.954722    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783048    7.387947   16.957449    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376533   -0.004967   10.008223    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798190    2.438839    9.993941    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865193    0.000144   10.012245    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288287    2.445483   10.005268    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696382    3.262828   12.320891    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.273512    0.813478   12.307231    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.232352    3.241326   12.324644    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796594    0.800739   12.308381    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.232143    1.625974   14.611689    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657135    4.090515   14.625910    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693892    1.643624   14.640618    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111911    4.101940   14.645948    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535533    4.917207   16.939024    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111243    2.459844   16.951677    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.724056    4.902530   16.942932    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.311648    2.448916   16.958923    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216876    4.901908    9.917335    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640161    7.396758    9.991039    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716558    4.904483    9.980214    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120388    7.383156    9.994620    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538778    8.221419   12.322358    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121284    5.731990   12.315549    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052703    8.225205   12.325617    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.650181    5.741285   12.339214    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065850    6.557566   14.641470    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465328    8.995435   14.623261    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522534    6.562101   14.658747    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955347    9.009744   14.629190    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702267    0.000615   16.942552    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951149    7.377879   16.951153    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871125   -0.022844   16.954846    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.135212    7.374582   16.941938    ( 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 16:33:25  -191.246908  -1.58
iter:   2 16:36:00  -185.985342  -1.95  -1.95
iter:   3 16:38:28  -185.134580  -2.71  -2.28
iter:   4 16:41:05  -185.868328  -3.01  -2.41
iter:   5 16:43:39  -184.787005  -3.28  -2.23
iter:   6 16:46:15  -184.649188  -3.44  -2.60
iter:   7 16:48:51  -184.622842c -3.82  -2.83
iter:   8 16:51:29  -184.615272c -4.07  -2.96
iter:   9 16:54:06  -184.612084c -4.67  -3.06
iter:  10 16:56:42  -184.614646c -4.84  -3.12
iter:  11 16:59:19  -184.622765c -4.76  -3.12
iter:  12 17:01:55  -184.606816c -5.00  -3.06
iter:  13 17:04:31  -184.605638c -5.07  -3.32
iter:  14 17:07:08  -184.605209c -5.44  -3.40
iter:  15 17:09:45  -184.605312c -5.67  -3.47
iter:  16 17:12:22  -184.605351c -5.72  -3.53
iter:  17 17:14:58  -184.606556c -5.47  -3.54
iter:  18 17:17:35  -184.604802c -5.67  -3.48
iter:  19 17:20:12  -184.604007c -6.05  -3.70
iter:  20 17:22:47  -184.603818c -6.24  -3.83
iter:  21 17:25:21  -184.603808c -6.36  -3.92
iter:  22 17:27:51  -184.603798c -6.57  -3.98
iter:  23 17:30:25  -184.603824c -6.50  -4.00
iter:  24 17:33:02  -184.603808c -6.86  -4.00c
iter:  25 17:35:41  -184.603785c -7.11  -4.11c
iter:  26 17:38:23  -184.603842c -6.99  -4.17c
iter:  27 17:41:00  -184.603929c -7.12  -4.23c
iter:  28 17:43:37  -184.603929c -7.31  -4.27c
iter:  29 17:46:15  -184.603956c -7.65c -4.34c

Converged after 29 iterations.

Dipole moment: (-28.518409, -0.521110, -0.006684) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -313.904332
Potential:      +42.008693
External:        +0.000000
XC:             +93.507932
Entropy (-ST):   -3.495085
Local:           -4.468706
--------------------------
Free energy:   -186.351498
Extrapolated:  -184.603956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44586    1.42825
  0   478     -0.43152    1.36796
  0   479     -0.41854    1.31059
  0   480     -0.40048    1.22687

  1   477     -0.37469    1.10159
  1   478     -0.35991    1.02804
  1   479     -0.35388    0.99785
  1   480     -0.34901    0.97354


Fermi level: -0.35431

No gap

Forces in eV/Ang:
  0 Pd   -0.04286    0.00934   -0.10678
  1 Pd   -0.00968    0.01480   -0.06410
  2 Pd    0.03628   -0.00106   -0.05606
  3 Pd   -0.03968   -0.04063   -0.06852
  4 Au    0.01113    0.08614   -0.05101
  5 Pd   -0.06814   -0.03734   -0.05264
  6 Pd   -0.02243   -0.07327    0.01696
  7 Au    0.03769    0.03418    0.02845
  8 Au   -0.07792   -0.04849   -0.05878
  9 Pd   -0.02001    0.07019   -0.03128
 10 Pd    0.09559   -0.08015    0.06497
 11 Pd    0.03785   -0.05158    0.09654
 12 Au    0.01388   -0.00731    0.17089
 13 Au    0.01496   -0.06046    0.22182
 14 Pd   -0.06735   -0.00693    0.10318
 15 Pd   -0.04042   -0.01151    0.11328
 16 Pd   -0.02458   -0.02277   -0.16474
 17 Pd   -0.02528    0.07618   -0.07344
 18 Pd   -0.01813   -0.00723   -0.09602
 19 Pd   -0.00474    0.06560   -0.04969
 20 Pd    0.02655    0.06985   -0.03275
 21 Au   -0.03500   -0.04467   -0.16459
 22 Pd   -0.05431    0.02153    0.02087
 23 Au    0.08839    0.01064    0.04791
 24 Au   -0.08101   -0.03241   -0.05116
 25 Pd    0.02508    0.08641   -0.02270
 26 Pd    0.08455    0.04064    0.17592
 27 Pd    0.01494   -0.04419    0.02363
 28 Pd    0.00610   -0.02283   -0.05127
 29 Au    0.02579    0.03240    0.21292
 30 Pd   -0.02663    0.00611    0.01866
 31 Pd    0.00807    0.06815    0.12924
 32 Pd    0.02056   -0.00880   -0.03111
 33 Pd    0.01975   -0.08592   -0.04911
 34 Pd   -0.00268   -0.00863    0.00914
 35 Pd    0.03594   -0.05997   -0.00675
 36 Pd    0.00947   -0.05173   -0.01699
 37 Pd    0.01852   -0.04520   -0.07012
 38 Pd    0.01211    0.03791   -0.12344
 39 Pd    0.02244   -0.07777   -0.02669
 40 Au   -0.12019   -0.02547    0.20820
 41 Pd   -0.00161    0.02257    0.10522
 42 Pd    0.07788   -0.04459   -0.03378
 43 Pd    0.00444   -0.00434   -0.02469
 44 Pd   -0.03094    0.00860    0.00482
 45 Pd   -0.02043   -0.00440    0.04659
 46 Pd    0.06271   -0.00217   -0.01285
 47 Pd    0.01552   -0.04744    0.02893
 48 Au    0.02513   -0.00517   -0.29383
 49 Pd    0.02968    0.03247    0.01092
 50 Pd    0.01593   -0.01980   -0.07332
 51 Pd    0.00771    0.05109    0.01778
 52 Pd   -0.03115    0.05012    0.03069
 53 Au   -0.02429    0.05748   -0.04907
 54 Pd    0.05092    0.02088   -0.00445
 55 Au   -0.02891   -0.00308   -0.18137
 56 Pd   -0.00159    0.06455    0.13203
 57 Pd   -0.00282    0.00558   -0.00155
 58 Pd   -0.00239    0.01932   -0.00045
 59 Pd   -0.01785   -0.00287   -0.02357
 60 Pd   -0.01239    0.00048   -0.04681
 61 Pd   -0.06264    0.05369    0.10739
 62 Pd    0.01451   -0.04888   -0.03396
 63 Pd    0.03763    0.02205    0.02067

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     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     3.688362   -0.004892    9.984916    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119703    2.469909    9.989257    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555635   -0.007998    9.991155    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946569    2.446900    9.986931    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.376035    3.235595   12.306570    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970674    0.794241   12.295778    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.527425    3.259460   12.306476    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.112738    0.815510   12.296136    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.542473    1.639989   14.652546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943953    4.095976   14.662323    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373990    1.611828   14.631972    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794945    4.087028   14.639980    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.219610    4.915812   17.028588    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.769465    2.437810   17.051989    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.344074    4.916562   16.970069    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.948649    2.459081   16.968913    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533868    4.902787    9.959209    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957125    7.395355    9.983655    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.359451    4.914864    9.949058    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787307    7.404931    9.980614    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229896    8.220188   12.316791    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.801875    5.755923   12.298083    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.359763    8.226640   12.308890    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.938991    5.751078   12.296204    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.364404    6.570077   14.678071    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796500    9.012611   14.639471    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231883    6.578902   14.647064    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.648387    9.002086   14.611028    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378853   -0.007642   16.941430    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.647750    7.397236   17.029895    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527650    0.003722   16.957766    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781269    7.399150   16.973890    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378752   -0.007021   10.006327    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800918    2.425013    9.986982    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864976   -0.000827   10.015855    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293451    2.436049   10.005582    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696254    3.253981   12.319764    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.273579    0.807059   12.297098    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237401    3.238400   12.311950    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799301    0.787888   12.303525    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.221799    1.620463   14.631266    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.661844    4.092071   14.636501    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701182    1.639570   14.638147    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110526    4.102753   14.645641    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.531055    4.918717   16.937194    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106834    2.459849   16.957327    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.735868    4.899734   16.939866    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.319308    2.441652   16.964034    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.220211    4.898635    9.866033    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644966    7.405657    9.990440    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.721380    4.900049    9.967588    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121147    7.391382    9.995562    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534952    8.233518   12.327068    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.118518    5.738267   12.309589    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058676    8.234700   12.326930    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.650276    5.742473   12.322834    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068469    6.566007   14.658412    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463788    8.992972   14.620914    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518661    6.566238   14.663917    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952606    9.009282   14.625524    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700830    0.000798   16.935467    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942337    7.385308   16.963747    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.874138   -0.033272   16.951812    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.142529    7.377654   16.942553    ( 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 17:50:06  -187.345340  -2.09
iter:   2 17:52:43  -189.000250  -2.16  -2.13
iter:   3 17:55:23  -187.503356  -2.42  -2.03
iter:   4 17:58:00  -184.825676  -3.15  -2.11
iter:   5 18:00:39  -184.710237  -3.81  -2.70
iter:   6 18:03:17  -184.686791c -4.02  -2.90
iter:   7 18:05:54  -184.678990c -4.43  -2.99
iter:   8 18:08:31  -184.667524c -4.32  -3.09
iter:   9 18:11:10  -184.665434c -4.90  -3.26
iter:  10 18:13:37  -184.664881c -5.25  -3.36
iter:  11 18:16:01  -184.667006c -5.43  -3.42
iter:  12 18:18:33  -184.663801c -5.50  -3.37
iter:  13 18:21:07  -184.662726c -5.43  -3.57
iter:  14 18:23:38  -184.663193c -5.93  -3.71
iter:  15 18:26:06  -184.662511c -6.18  -3.79
iter:  16 18:28:42  -184.662362c -6.23  -3.84
iter:  17 18:31:17  -184.662880c -6.12  -3.90
iter:  18 18:33:53  -184.662092c -6.38  -3.77
iter:  19 18:36:27  -184.661964c -6.78  -4.09c
iter:  20 18:39:02  -184.662174c -6.49  -4.20c
iter:  21 18:41:34  -184.661990c -7.00  -4.33c
iter:  22 18:44:02  -184.662069c -7.05  -4.42c
iter:  23 18:46:36  -184.662107c -7.42c -4.47c

Converged after 23 iterations.

Dipole moment: (-26.623591, 0.026034, -0.008291) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -321.474341
Potential:      +48.304249
External:        +0.000000
XC:             +94.824155
Entropy (-ST):   -3.492960
Local:           -4.569690
--------------------------
Free energy:   -186.408587
Extrapolated:  -184.662107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44828    1.41884
  0   478     -0.43558    1.36510
  0   479     -0.42221    1.30582
  0   480     -0.40438    1.22296

  1   477     -0.37699    1.08957
  1   478     -0.36522    1.03096
  1   479     -0.36001    1.00493
  1   480     -0.35569    0.98335


Fermi level: -0.35902

No gap

Forces in eV/Ang:
  0 Pd    0.02734    0.02350   -0.08526
  1 Pd   -0.00283   -0.02796   -0.05674
  2 Pd   -0.02344    0.02641   -0.07581
  3 Pd   -0.00656   -0.00610   -0.04542
  4 Au    0.01523    0.05138   -0.00754
  5 Pd   -0.01468    0.07246    0.01203
  6 Pd    0.03226    0.05248   -0.01355
  7 Au   -0.00261   -0.00974   -0.06141
  8 Au    0.06550    0.00861   -0.00316
  9 Pd    0.02645   -0.02721   -0.05742
 10 Pd    0.00554    0.04301    0.03942
 11 Pd    0.03144    0.00954    0.08601
 12 Au   -0.00992   -0.00932    0.07980
 13 Au    0.03580    0.00365    0.12029
 14 Pd    0.00817    0.00107    0.05842
 15 Pd   -0.03277   -0.02202    0.03371
 16 Pd    0.01135    0.02104   -0.03592
 17 Pd   -0.02684   -0.00313   -0.02301
 18 Pd    0.00548   -0.00577   -0.03620
 19 Pd    0.01107    0.00364   -0.02430
 20 Pd   -0.03852   -0.07996   -0.00331
 21 Au    0.06161   -0.03208   -0.05969
 22 Pd    0.02346   -0.05509    0.00638
 23 Au   -0.00387   -0.02125   -0.04518
 24 Au    0.08003   -0.03056   -0.02702
 25 Pd    0.00442   -0.03395   -0.02225
 26 Pd   -0.01566   -0.04478    0.08264
 27 Pd   -0.02623   -0.01469    0.08392
 28 Pd   -0.00135   -0.00494   -0.00208
 29 Au   -0.00139   -0.02281    0.14183
 30 Pd    0.00383    0.01094    0.01628
 31 Pd    0.00187   -0.00724    0.05603
 32 Pd    0.01577    0.01292   -0.07881
 33 Pd    0.00357   -0.00367   -0.03864
 34 Pd   -0.00554   -0.01078   -0.06978
 35 Pd    0.01415    0.00168   -0.05190
 36 Pd   -0.00051    0.04696   -0.01313
 37 Pd    0.00989    0.03466    0.05106
 38 Pd   -0.03481    0.08315   -0.05008
 39 Pd   -0.00069    0.09470    0.03370
 40 Au   -0.02186    0.06408    0.07493
 41 Pd   -0.07632    0.02304    0.04252
 42 Pd   -0.03429   -0.01573   -0.03954
 43 Pd    0.01962   -0.00204   -0.08180
 44 Pd   -0.00353   -0.00242    0.04188
 45 Pd    0.01596   -0.01527    0.04038
 46 Pd   -0.01782    0.03004    0.04540
 47 Pd   -0.05094   -0.01396    0.02805
 48 Au    0.00153    0.01544   -0.13074
 49 Pd    0.00956   -0.04148   -0.00408
 50 Pd   -0.02094    0.01186   -0.03648
 51 Pd    0.01385   -0.00163    0.00281
 52 Pd    0.01305   -0.10743    0.00553
 53 Au    0.02171    0.00282   -0.03083
 54 Pd    0.00229   -0.10429   -0.00602
 55 Au   -0.08104   -0.01814   -0.08570
 56 Pd   -0.06200    0.00005    0.02116
 57 Pd    0.01633    0.01368    0.03332
 58 Pd    0.01980   -0.00570   -0.07302
 59 Pd    0.00516    0.00808   -0.00450
 60 Pd   -0.01239   -0.00519   -0.00960
 61 Pd    0.00857    0.00571    0.08336
 62 Pd   -0.00819    0.01477    0.01960
 63 Pd   -0.01298    0.01527    0.08253

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     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     3.688910   -0.002321    9.969660    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118930    2.468361    9.979207    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555624   -0.005722    9.979191    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943238    2.443785    9.977882    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.378064    3.239349   12.303020    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968476    0.799199   12.293305    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529319    3.261920   12.304008    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.112433    0.814793   12.286809    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.548795    1.639953   14.652844    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944923    4.094549   14.657829    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376857    1.611798   14.638401    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799720    4.085779   14.653995    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.219331    4.914590   17.052500    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.771088    2.434268   17.085110    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.339254    4.916727   16.982448    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.942305    2.456251   16.978367    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533893    4.903333    9.945392    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952947    7.399829    9.976851    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.357483    4.913969    9.935839    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787490    7.411113    9.973926    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.227660    8.215672   12.315491    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.809252    5.753406   12.283986    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.359079    8.224673   12.309286    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.938540    5.750812   12.289420    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.370561    6.567480   14.678700    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797773    9.011016   14.636804    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234283    6.577583   14.663661    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.647326    8.998075   14.619321    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379034   -0.009792   16.938694    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.649979    7.398318   17.062777    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525939    0.005690   16.961161    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779930    7.403356   16.987137    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381430   -0.006506    9.996496    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802475    2.418333    9.979303    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864247   -0.002494   10.009378    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297373    2.432065    9.999650    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695721    3.255679   12.318033    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274105    0.808672   12.299142    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.236140    3.245120   12.301828    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800209    0.793738   12.305369    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.216683    1.625560   14.645877    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.655759    4.095104   14.644948    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698912    1.636577   14.632881    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111806    4.103244   14.636295    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528727    4.919129   16.940902    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106544    2.458139   16.964407    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.739409    4.901583   16.943854    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.317741    2.436746   16.969919    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.221725    4.898463    9.825756    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648319    7.405446    9.989077    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.721524    4.899210    9.957182    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123083    7.394884    9.995855    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535141    8.226676   12.329817    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.120244    5.740699   12.303573    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061094    8.227600   12.327282    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.641473    5.741183   12.308051    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062692    6.569326   14.667583    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464845    8.992718   14.623458    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518497    6.567653   14.658516    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952044    9.010074   14.623348    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698788    0.000265   16.931200    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.939748    7.389056   16.978563    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.874649   -0.036778   16.953478    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.144531    7.380807   16.952366    ( 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 18:50:20  -185.720884  -2.49
iter:   2 18:52:48  -185.722413  -2.50  -2.28
iter:   3 18:55:29  -186.194505c -2.92  -2.37
iter:   4 18:58:11  -184.726500  -3.52  -2.22
iter:   5 19:00:50  -184.710054  -4.43  -2.97
iter:   6 19:03:31  -184.701003c -4.29  -3.10
iter:   7 19:06:11  -184.697251c -4.90  -3.25
iter:   8 19:08:48  -184.695353c -5.06  -3.38
iter:   9 19:11:25  -184.695249c -5.61  -3.49
iter:  10 19:14:04  -184.695300c -5.58  -3.55
iter:  11 19:16:41  -184.697857c -5.47  -3.59
iter:  12 19:19:19  -184.694569c -5.78  -3.45
iter:  13 19:21:57  -184.694002c -6.15  -3.86
iter:  14 19:24:36  -184.693822c -6.50  -3.89
iter:  15 19:27:14  -184.693878c -6.67  -3.96
iter:  16 19:29:54  -184.693452c -6.57  -3.99
iter:  17 19:32:33  -184.693533c -6.49  -4.11c
iter:  18 19:35:14  -184.693611c -6.55  -4.11c
iter:  19 19:37:53  -184.693380c -7.05  -4.17c
iter:  20 19:40:31  -184.693418c -7.19  -4.45c
iter:  21 19:43:10  -184.693481c -7.40c -4.56c

Converged after 21 iterations.

Dipole moment: (-25.222503, 0.156441, -0.010161) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -329.467203
Potential:      +54.953291
External:        +0.000000
XC:             +96.153345
Entropy (-ST):   -3.486263
Local:           -4.589782
--------------------------
Free energy:   -186.436612
Extrapolated:  -184.693481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45166    1.41480
  0   478     -0.44039    1.36706
  0   479     -0.42499    1.29863
  0   480     -0.40902    1.22429

  1   477     -0.37969    1.08137
  1   478     -0.37030    1.03458
  1   479     -0.36360    1.00107
  1   480     -0.35946    0.98036


Fermi level: -0.36338

No gap

Forces in eV/Ang:
  0 Pd    0.01914    0.00281   -0.03034
  1 Pd    0.00643   -0.00613   -0.03370
  2 Pd   -0.01196    0.00811   -0.04173
  3 Pd    0.01314    0.01876   -0.01860
  4 Au    0.02139    0.04487   -0.00085
  5 Pd    0.01678    0.01132    0.01217
  6 Pd    0.01811    0.04077   -0.04897
  7 Au    0.00843   -0.00961   -0.03597
  8 Au    0.00380    0.00348   -0.01015
  9 Pd    0.04988   -0.00613   -0.00417
 10 Pd   -0.00040    0.07543    0.03644
 11 Pd   -0.00146    0.02926    0.05435
 12 Au   -0.01345   -0.00012    0.03965
 13 Au   -0.00247    0.02322    0.04698
 14 Pd    0.02078   -0.00460    0.01468
 15 Pd    0.01063    0.00043    0.00502
 16 Pd    0.01040    0.01623   -0.00218
 17 Pd    0.00215   -0.02288   -0.00694
 18 Pd    0.01914   -0.00174   -0.01281
 19 Pd    0.00608   -0.02268   -0.02105
 20 Pd   -0.01397   -0.03796    0.00918
 21 Au    0.00316   -0.03770   -0.00197
 22 Pd    0.03334   -0.05325   -0.03085
 23 Au    0.04852   -0.03025   -0.04645
 24 Au    0.04534   -0.03333    0.00740
 25 Pd    0.00934   -0.02848   -0.01074
 26 Pd   -0.02063   -0.05967    0.04012
 27 Pd   -0.02730   -0.01028    0.04962
 28 Pd   -0.00500    0.01329    0.03083
 29 Au   -0.02201   -0.03300    0.06623
 30 Pd    0.00590   -0.00765    0.01204
 31 Pd    0.00176   -0.03118    0.02008
 32 Pd   -0.00394    0.00847   -0.02395
 33 Pd   -0.00203    0.03988   -0.02454
 34 Pd    0.00890   -0.00150   -0.02624
 35 Pd   -0.00684    0.02587   -0.03672
 36 Pd   -0.00808    0.06223   -0.02036
 37 Pd   -0.02246    0.03049    0.02921
 38 Pd   -0.02434    0.04854   -0.00276
 39 Pd    0.00057    0.05163    0.03280
 40 Au    0.00140    0.06160   -0.01007
 41 Pd   -0.04681    0.02714    0.00098
 42 Pd   -0.00746    0.02458   -0.01503
 43 Pd   -0.00494   -0.00691   -0.01896
 44 Pd    0.00795   -0.00175   -0.00067
 45 Pd    0.00390   -0.00370   -0.01749
 46 Pd   -0.03294    0.01173    0.02922
 47 Pd   -0.03078    0.01433    0.02610
 48 Au   -0.01728    0.00657   -0.05341
 49 Pd   -0.00759   -0.02807   -0.02529
 50 Pd   -0.01378    0.01139   -0.01628
 51 Pd    0.00721   -0.02220   -0.01993
 52 Pd    0.01690   -0.03037   -0.02199
 53 Au   -0.04346   -0.03901   -0.01691
 54 Pd   -0.03710   -0.02940    0.00958
 55 Au   -0.00601   -0.03678    0.01123
 56 Pd   -0.05143   -0.03633   -0.01532
 57 Pd    0.00938    0.01655    0.01408
 58 Pd    0.03682   -0.02420   -0.00149
 59 Pd    0.00855   -0.01458    0.01824
 60 Pd   -0.00193   -0.00422    0.00242
 61 Pd    0.03628   -0.03176    0.00247
 62 Pd   -0.01355    0.02904    0.04150
 63 Pd   -0.01704   -0.00938    0.05335

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     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     3.690588   -0.001224    9.958559    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119438    2.467774    9.969963    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555106   -0.004230    9.968452    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943091    2.444563    9.970961    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.381902    3.246870   12.300634    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969614    0.800627   12.292680    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531632    3.266650   12.296045    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.113913    0.813637   12.278647    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549862    1.639683   14.651153    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951587    4.094481   14.656537    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379115    1.620433   14.646579    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801439    4.088495   14.667752    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.217707    4.914149   17.070903    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.770407    2.434888   17.108923    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.338514    4.916050   16.990568    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941022    2.455397   16.984391    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534769    4.905007    9.936822    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951610    7.399931    9.972049    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358737    4.913345    9.926673    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788009    7.411904    9.967382    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226032    8.211184   12.315908    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.811379    5.747266   12.276222    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362157    8.218068   12.304931    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.946291    5.747155   12.280767    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377010    6.561978   14.680788    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799943    9.007982   14.634323    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234044    6.570181   14.677694    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643862    8.994375   14.628423    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378515   -0.009131   16.941215    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.648364    7.395315   17.088337    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525399    0.005364   16.964469    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779383    7.402177   16.996887    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.382007   -0.005547    9.989970    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803137    2.419589    9.972228    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865311   -0.003358   10.004510    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298463    2.432890    9.992725    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694320    3.263502   12.314392    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270898    0.812338   12.302015    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233304    3.253278   12.296296    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801055    0.800374   12.309710    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213661    1.634869   14.651957    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648277    4.100173   14.649360    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698493    1.638628   14.628810    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111108    4.102568   14.630962    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528375    4.919289   16.941402    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106134    2.457143   16.964877    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.737945    4.903197   16.948607    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.314448    2.436059   16.976396    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.220254    4.898666    9.796518    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.649088    7.403132    9.984815    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.720558    4.899736    9.949396    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124814    7.394230    9.993152    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536943    8.222828   12.328283    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.113841    5.736823   12.298301    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057453    8.223362   12.329096    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.638295    5.735718   12.302694    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054151    6.566544   14.671118    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.466179    8.994496   14.625707    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.522986    6.565346   14.657960    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952602    9.008067   14.624695    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697668   -0.000463   16.928984    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942635    7.386882   16.985401    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873420   -0.035625   16.959483    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.144071    7.380903   16.962952    ( 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 19:46:43  -185.607569  -2.59
iter:   2 19:49:08  -185.344811  -2.61  -2.33
iter:   3 19:51:34  -185.752017c -3.12  -2.48
iter:   4 19:53:54  -184.729138  -3.65  -2.29
iter:   5 19:56:07  -184.718602  -4.59  -3.04
iter:   6 19:58:22  -184.711292c -4.51  -3.15
iter:   7 20:00:37  -184.708797c -4.96  -3.31
iter:   8 20:02:53  -184.707338c -5.12  -3.43
iter:   9 20:05:06  -184.707368c -5.84  -3.55
iter:  10 20:07:18  -184.709100c -5.59  -3.59
iter:  11 20:09:30  -184.708083c -5.62  -3.52
iter:  12 20:11:46  -184.706671c -5.89  -3.58
iter:  13 20:14:00  -184.706726c -6.26  -3.90
iter:  14 20:16:14  -184.706465c -6.59  -3.92
iter:  15 20:18:30  -184.706486c -6.50  -4.02c
iter:  16 20:20:44  -184.706385c -6.63  -4.15c
iter:  17 20:23:00  -184.706235c -6.71  -4.08c
iter:  18 20:25:14  -184.706153c -6.93  -4.14c
iter:  19 20:27:30  -184.706157c -7.39  -4.35c
iter:  20 20:29:46  -184.706091c -7.32  -4.39c
iter:  21 20:32:03  -184.706112c -7.18  -4.53c
iter:  22 20:34:21  -184.706117c -7.80c -4.67c

Converged after 22 iterations.

Dipole moment: (-24.216954, 0.035208, -0.010675) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -335.253470
Potential:      +59.743530
External:        +0.000000
XC:             +97.150698
Entropy (-ST):   -3.482093
Local:           -4.605829
--------------------------
Free energy:   -186.447164
Extrapolated:  -184.706117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45336    1.41210
  0   478     -0.44361    1.37085
  0   479     -0.42626    1.29376
  0   480     -0.41193    1.22697

  1   477     -0.38172    1.07978
  1   478     -0.37305    1.03661
  1   479     -0.36506    0.99663
  1   480     -0.36055    0.97412


Fermi level: -0.36573

No gap

Forces in eV/Ang:
  0 Pd    0.00274   -0.00146    0.01515
  1 Pd    0.00340    0.00507   -0.01301
  2 Pd    0.00270   -0.00413   -0.00649
  3 Pd    0.02243    0.01722    0.00282
  4 Au    0.00478   -0.03080    0.00464
  5 Pd    0.02901    0.00323    0.00969
  6 Pd    0.00862    0.00660   -0.03324
  7 Au   -0.01429    0.00968   -0.01928
  8 Au    0.00041    0.01308   -0.01571
  9 Pd    0.00806   -0.00941    0.01014
 10 Pd   -0.01516    0.04304    0.01912
 11 Pd   -0.00478    0.01849    0.02408
 12 Au   -0.00694   -0.00728    0.03115
 13 Au   -0.00431    0.01786    0.00466
 14 Pd    0.01763   -0.00810    0.01647
 15 Pd    0.00942    0.00857   -0.01318
 16 Pd    0.00392    0.01137    0.00984
 17 Pd    0.01510   -0.01783   -0.00669
 18 Pd    0.02107   -0.00012   -0.02672
 19 Pd    0.00819   -0.02875   -0.01491
 20 Pd    0.00585   -0.02887    0.00460
 21 Au    0.03127    0.00326    0.02097
 22 Pd    0.01853   -0.00451   -0.02570
 23 Au   -0.03263    0.00186   -0.01078
 24 Au    0.01276    0.00774    0.00629
 25 Pd   -0.00746   -0.02057    0.00021
 26 Pd   -0.01642   -0.02997    0.00273
 27 Pd   -0.00336    0.00008    0.03001
 28 Pd   -0.00616    0.00098    0.03225
 29 Au   -0.00924   -0.01393    0.00840
 30 Pd    0.00254   -0.01316    0.00068
 31 Pd    0.00254   -0.02463    0.00279
 32 Pd   -0.00129    0.00258    0.02459
 33 Pd   -0.00204    0.03166   -0.00506
 34 Pd    0.00638    0.01244    0.01246
 35 Pd   -0.01347    0.02422   -0.01099
 36 Pd   -0.00694   -0.01449   -0.02370
 37 Pd    0.00169    0.01441   -0.00266
 38 Pd   -0.00405    0.00474    0.00755
 39 Pd   -0.01007    0.01049    0.00407
 40 Au    0.02514    0.01365   -0.01167
 41 Pd   -0.00903   -0.00210    0.00449
 42 Pd   -0.01421    0.02800   -0.00741
 43 Pd   -0.00354    0.00228    0.01414
 44 Pd    0.00310   -0.00773   -0.02094
 45 Pd   -0.00410    0.00446   -0.04238
 46 Pd   -0.02655   -0.00367    0.01003
 47 Pd   -0.01395    0.02208    0.00518
 48 Au   -0.00717    0.00827    0.00523
 49 Pd   -0.01278   -0.01540   -0.01125
 50 Pd   -0.01635    0.00610   -0.02038
 51 Pd   -0.00417   -0.01592   -0.00935
 52 Pd   -0.00152   -0.01443   -0.01541
 53 Au    0.03359    0.00621    0.00962
 54 Pd   -0.01961    0.00994    0.00860
 55 Au   -0.02590    0.00559    0.02030
 56 Pd    0.00728   -0.01260    0.00340
 57 Pd   -0.00171   -0.00116    0.01217
 58 Pd   -0.00175   -0.02290   -0.00500
 59 Pd    0.00597   -0.00123    0.01031
 60 Pd    0.00345   -0.00012   -0.00396
 61 Pd    0.02124   -0.02546   -0.03076
 62 Pd   -0.01025    0.02253    0.01683
 63 Pd   -0.01687   -0.01404   -0.00160

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    44.837    44.837   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    217.246   217.246   1.1% |
Hamiltonian:                                28.260     0.140   0.0% |
 Atomic:                                     7.220     5.753   0.0% |
  XC Correction:                             1.467     1.467   0.0% |
 Calculate atomic Hamiltonians:             15.075    15.075   0.1% |
 Communicate:                                0.039     0.039   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 5.709     5.709   0.0% |
LCAO initialization:                       262.632     0.413   0.0% |
 LCAO eigensolver:                          10.833     0.004   0.0% |
  Calculate projections:                     0.156     0.156   0.0% |
  DenseAtomicCorrection:                     0.163     0.163   0.0% |
  Distribute overlap matrix:                 0.028     0.028   0.0% |
  Orbital Layouts:                           2.506     2.506   0.0% |
  Potential matrix:                          7.795     7.795   0.0% |
  Sum over cells:                            0.180     0.180   0.0% |
 LCAO to grid:                             249.178   249.178   1.2% |
 Set positions (LCAO WFS):                   2.209     0.503   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.245     1.245   0.0% |
  ST tci:                                    0.367     0.367   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.941     0.941   0.0% |
Redistribute:                                0.083     0.083   0.0% |
SCF-cycle:                               19962.784   233.612   1.1% |
 Davidson:                               17721.454  3531.224  17.1% |------|
  Apply H:                                1520.135  1491.466   7.2% |--|
   HMM T:                                   28.669    28.669   0.1% |
  Subspace diag:                          2821.344     0.046   0.0% |
   calc_h_matrix:                         1987.615   526.868   2.6% ||
    Apply H:                              1460.747  1430.394   6.9% |--|
     HMM T:                                 30.352    30.352   0.1% |
   diagonalize:                             80.375    80.375   0.4% |
   rotate_psi:                             753.308   753.308   3.7% ||
  calc. matrices:                         6266.948  3332.935  16.2% |-----|
   Apply H:                               2934.013  2875.781  14.0% |-----|
    HMM T:                                  58.232    58.232   0.3% |
  diagonalize:                            2075.025  2075.025  10.1% |---|
  rotate_psi:                             1506.778  1506.778   7.3% |--|
 Density:                                 1301.840     0.010   0.0% |
  Atomic density matrices:                   3.251     3.251   0.0% |
  Mix:                                     513.537   513.537   2.5% ||
  Multipole moments:                         0.174     0.174   0.0% |
  Pseudo density:                          784.868   784.860   3.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              646.918     3.283   0.0% |
  Atomic:                                   99.465    63.790   0.3% |
   XC Correction:                           35.675    35.675   0.2% |
  Calculate atomic Hamiltonians:           406.258   406.258   2.0% ||
  Communicate:                               1.217     1.217   0.0% |
  Poisson:                                   1.643     1.643   0.0% |
  XC 3D grid:                              135.053   135.053   0.7% |
 Orthonormalize:                            58.959     0.003   0.0% |
  calc_s_matrix:                            10.352    10.352   0.1% |
  inverse-cholesky:                          1.382     1.382   0.0% |
  projections:                              32.167    32.167   0.2% |
  rotate_psi_s:                             15.055    15.055   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      78.889    78.889   0.4% |
-------------------------------------------------------------------
Total:                                             20595.673 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:34:58 2023
