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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 11:41:07 2023
Arch:   x86_64
Pid:    99103
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: 253.92 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     Pd               
                 Pd     Pd    Pd     APd    Pd     Pd       
                                                            
            Pd     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    PAu    PPd    Au     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Au    PPd    PPd    PPd    Pd               
           Au    PAu    PAu    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

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 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Pd     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 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    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 Pd    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 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    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 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au    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 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    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 Pd    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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     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 Au     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 11:48:10  -232.626182
iter:   2 11:50:32  -216.348923  -1.35  -1.21
iter:   3 11:52:55  -226.552428  -1.10  -1.27
iter:   4 11:55:17  -205.277606  -0.94  -1.29
iter:   5 11:57:38  -193.866922  -1.05  -1.48
iter:   6 11:59:57  -185.291921  -1.93  -1.75
iter:   7 12:02:14  -182.602410  -2.27  -1.82
iter:   8 12:04:33  -182.736405  -2.21  -1.87
iter:   9 12:06:53  -181.781005  -2.21  -1.90
iter:  10 12:09:11  -180.366334  -2.77  -1.98
iter:  11 12:11:26  -180.274170  -3.06  -2.06
iter:  12 12:13:47  -180.223706c -2.98  -2.12
iter:  13 12:16:05  -180.228767c -3.11  -2.19
iter:  14 12:18:20  -180.407597c -3.32  -2.30
iter:  15 12:20:38  -180.150759c -3.21  -2.30
iter:  16 12:23:03  -180.051695c -3.47  -2.46
iter:  17 12:25:28  -179.956697c -3.47  -2.58
iter:  18 12:27:50  -179.923560c -4.17  -2.82
iter:  19 12:30:14  -179.917751c -4.15  -2.93
iter:  20 12:32:38  -179.919457c -4.52  -3.04
iter:  21 12:35:01  -179.909236c -4.67  -3.06
iter:  22 12:37:25  -179.905654c -5.07  -3.18
iter:  23 12:39:49  -179.905849c -5.06  -3.27
iter:  24 12:42:13  -179.904603c -5.27  -3.33
iter:  25 12:44:36  -179.905255c -5.33  -3.41
iter:  26 12:46:59  -179.905372c -5.81  -3.46
iter:  27 12:49:21  -179.904970c -6.23  -3.49
iter:  28 12:51:37  -179.905056c -6.16  -3.53
iter:  29 12:54:02  -179.905434c -5.84  -3.58
iter:  30 12:56:23  -179.905743c -5.84  -3.69
iter:  31 12:58:47  -179.905812c -6.37  -3.77
iter:  32 13:01:17  -179.905898c -6.27  -3.83
iter:  33 13:03:43  -179.905925c -6.38  -3.82
iter:  34 13:06:10  -179.905527c -6.53  -3.83
iter:  35 13:08:36  -179.905398c -6.89  -4.06c
iter:  36 13:11:03  -179.905230c -7.07  -4.10c
iter:  37 13:13:29  -179.905128c -7.16  -4.15c
iter:  38 13:15:56  -179.904853c -6.76  -4.17c
iter:  39 13:18:22  -179.904711c -7.16  -4.18c
iter:  40 13:20:46  -179.904579c -7.38  -4.26c
iter:  41 13:23:11  -179.904475c -7.79c -4.42c

Converged after 41 iterations.

Dipole moment: (-29.092465, -3.711957, 0.078307) |e|*Ang

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

Kinetic:       -293.326114
Potential:      +30.006341
External:        +0.000000
XC:             +89.644492
Entropy (-ST):   -3.472554
Local:           -4.492916
--------------------------
Free energy:   -181.640752
Extrapolated:  -179.904475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.48966    1.43911
  0   470     -0.48350    1.41392
  0   471     -0.45771    1.30172
  0   472     -0.43339    1.18754

  1   469     -0.44769    1.25549
  1   470     -0.42523    1.14790
  1   471     -0.41176    1.08148
  1   472     -0.39801    1.01289


Fermi level: -0.39543

No gap

Forces in eV/Ang:
  0 Pd    0.01699   -0.09783   -0.19736
  1 Pd    0.08366    0.06719   -0.19725
  2 Pd   -0.14422   -0.09898   -0.20030
  3 Pd   -0.22127    0.22663   -0.12043
  4 Pd   -0.18377    0.37887    0.13039
  5 Au   -0.17402    0.07048    0.23641
  6 Pd    0.15395    0.27568   -0.01934
  7 Au    0.12850   -0.09086   -0.19098
  8 Pd    0.14763    0.41932    0.11968
  9 Pd    0.03698   -0.05301    0.18267
 10 Pd   -0.06400    0.03060    0.27470
 11 Au   -0.24440    0.14071    0.38993
 12 Pd    0.15212    0.05671   -0.10402
 13 Pd    0.04440   -0.14450   -0.12382
 14 Pd   -0.00404    0.05356   -0.19537
 15 Pd    0.02056   -0.01949    0.08075
 16 Pd    0.06529   -0.06698   -0.03741
 17 Pd   -0.04864    0.10511    0.08159
 18 Pd   -0.02550    0.01606    0.08600
 19 Pd   -0.03036   -0.20440   -0.07130
 20 Pd   -0.19184    0.07921   -0.03928
 21 Pd    0.12161   -0.32041   -0.17051
 22 Pd    0.13365   -0.17435   -0.06777
 23 Pd    0.01607   -0.18051    0.16586
 24 Au   -0.17940   -0.27810    0.01569
 25 Pd    0.02935   -0.04320    0.11224
 26 Pd    0.30069   -0.14050   -0.02247
 27 Pd    0.13383    0.04434   -0.09565
 28 Pd    0.06204   -0.18409   -0.07478
 29 Au    0.11468    0.08586    0.61744
 30 Pd   -0.05663   -0.11884   -0.07178
 31 Au   -0.11795   -0.32571   -0.85410
 32 Au    0.11674    0.33837   -0.69148
 33 Pd    0.19741   -0.10143   -0.34855
 34 Pd    0.07898    0.03096   -0.25151
 35 Au    0.11734    0.22557    0.01420
 36 Au   -0.00152   -0.01304    0.00198
 37 Pd   -0.05765    0.17416    0.00897
 38 Au    0.05225    0.08079    0.43568
 39 Pd    0.04797   -0.03536    0.30967
 40 Pd    0.07295   -0.00510    0.28805
 41 Pd   -0.11334    0.16909    0.41017
 42 Pd    0.04779   -0.10101    0.14020
 43 Pd   -0.06261   -0.10286   -0.09316
 44 Pd   -0.05302    0.17764   -0.05212
 45 Pd   -0.03699   -0.02273   -0.08783
 46 Pd    0.01750   -0.00570   -0.07252
 47 Pd   -0.03296    0.06786   -0.05695
 48 Pd   -0.03836   -0.04258   -0.07419
 49 Pd    0.07307    0.04062   -0.18840
 50 Pd    0.00582   -0.17448   -0.09442
 51 Au    0.02827   -0.29600   -0.19039
 52 Pd    0.09873   -0.05053   -0.09739
 53 Pd   -0.11916   -0.27527    0.19357
 54 Au   -0.08944    0.21913   -0.00665
 55 Pd   -0.12308    0.05638    0.14627
 56 Pd   -0.15942    0.08479    0.29038
 57 Au    0.08034   -0.17541    0.24778
 58 Pd   -0.00467    0.05979    0.28213
 59 Pd   -0.22346    0.00935    0.06883
 60 Pd    0.03588    0.09462   -0.08424
 61 Pd    0.01035    0.03882   -0.09262
 62 Pd   -0.05414    0.02550    0.01917

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703970   -0.009783    9.980264    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129402    2.464091    9.980275    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525378   -0.009898    9.979970    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.936438    2.480035    9.987957    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358953    3.314383   12.329872    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.941163    0.826172   12.340474    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555196    3.304064   12.314899    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133887    0.810038   12.297735    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554564    1.680180   14.645633    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962263    4.090319   14.651932    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370930    1.641308   14.661135    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.771653    4.109691   14.672658    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230070    4.920415   16.940096    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800534    2.442922   16.938115    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958161    2.462728   16.930960    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541857    4.912795   10.008075    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965094    7.365418    9.996259    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.372466    4.925255   10.008159    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793544    7.373722   10.008600    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.211822    8.170801   12.309702    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.776910    5.741789   12.312904    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.389491    8.159199   12.299781    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.971930    5.716433   12.310056    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.378936    6.534941   14.650251    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.778154    8.982554   14.635235    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217793    6.548672   14.644889    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.663692    8.996314   14.631418    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.390712    0.004434   16.940933    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639826    7.353708   16.943020    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.551268    0.008586   17.012242    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.790431    7.360232   16.943319    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.365535   -0.032571    9.914590    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.807768    2.491209    9.930852    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.884484   -0.010143    9.965145    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.291406    2.460468    9.974849    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.714006    3.299053   12.318252    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283355    0.817820   12.317030    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209093    3.293912   12.317729    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.801318    0.827203   12.360400    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.219655    1.634712   14.664632    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.640918    4.095110   14.662470    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.690938    1.655157   14.674682    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125815    4.085519   14.647685    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.533539    4.904459   16.941182    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.115735    2.475136   16.945285    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.698572    4.912471   16.941715    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.285258    2.456802   16.943245    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211562    4.921531    9.994305    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.629786    7.367858    9.992581    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709579    4.918806    9.981160    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121619    7.354668    9.990558    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.542627    8.161640   12.297794    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130909    5.728815   12.307094    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.040471    8.163713   12.336189    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.624678    5.755781   12.316168    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.040079    6.558630   14.648292    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.455210    9.018843   14.662703    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.547835    6.535451   14.658443    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958098    9.016343   14.661878    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.679926    0.000935   16.957381    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.962153    7.381578   16.942074    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865778    0.003882   16.941236    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.115622    7.374666   16.952415    ( 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 13:26:50  -197.167074  -1.39
iter:   2 13:29:20  -251.490282  -1.09  -1.71
iter:   3 13:31:50  -185.912523  -1.71  -1.40
iter:   4 13:34:19  -181.236330  -2.21  -2.06
iter:   5 13:36:47  -180.611266  -2.92  -2.32
iter:   6 13:39:17  -180.533578  -2.88  -2.45
iter:   7 13:41:50  -180.507584c -3.47  -2.46
iter:   8 13:44:22  -180.285196c -3.57  -2.51
iter:   9 13:46:54  -180.228964c -3.92  -2.70
iter:  10 13:49:27  -180.222756c -4.12  -2.91
iter:  11 13:52:02  -180.215862c -4.69  -2.99
iter:  12 13:54:38  -180.212740c -4.93  -3.09
iter:  13 13:57:15  -180.207156c -4.43  -3.16
iter:  14 13:59:52  -180.207812c -5.05  -3.37
iter:  15 14:02:40  -180.208447c -5.35  -3.48
iter:  16 14:05:18  -180.206607c -5.18  -3.41
iter:  17 14:07:57  -180.205729c -5.51  -3.52
iter:  18 14:10:35  -180.205143c -5.72  -3.72
iter:  19 14:13:12  -180.205053c -6.20  -3.86
iter:  20 14:15:49  -180.205269c -6.25  -3.93
iter:  21 14:18:23  -180.205061c -6.35  -4.01c
iter:  22 14:20:58  -180.205143c -6.55  -4.05c
iter:  23 14:23:33  -180.205181c -6.87  -4.11c
iter:  24 14:26:10  -180.205145c -7.11  -4.28c
iter:  25 14:28:45  -180.205148c -7.24  -4.33c
iter:  26 14:31:22  -180.205236c -7.25  -4.41c
iter:  27 14:34:00  -180.205226c -7.18  -4.48c
iter:  28 14:36:40  -180.205267c -7.52c -4.50c

Converged after 28 iterations.

Dipole moment: (-26.498712, -1.748629, 0.090189) |e|*Ang

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

Kinetic:       -304.411735
Potential:      +39.075398
External:        +0.000000
XC:             +91.374018
Entropy (-ST):   -3.487136
Local:           -4.499380
--------------------------
Free energy:   -181.948835
Extrapolated:  -180.205267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49151    1.43120
  0   470     -0.48781    1.41605
  0   471     -0.46586    1.32133
  0   472     -0.43631    1.18330

  1   469     -0.44949    1.24613
  1   470     -0.43013    1.15325
  1   471     -0.41719    1.08957
  1   472     -0.40242    1.01593


Fermi level: -0.39923

No gap

Forces in eV/Ang:
  0 Pd   -0.00720   -0.02720   -0.11062
  1 Pd    0.01104    0.02824   -0.08825
  2 Pd   -0.00999   -0.03788   -0.12443
  3 Pd   -0.00712   -0.00414   -0.00683
  4 Pd    0.05744   -0.00687   -0.00087
  5 Au    0.16454   -0.01968   -0.14363
  6 Pd    0.00665    0.08909    0.00816
  7 Au   -0.08029    0.02727    0.04671
  8 Pd   -0.07785   -0.02885    0.08907
  9 Pd    0.02104    0.04278    0.12027
 10 Pd   -0.01708    0.05522    0.06696
 11 Au   -0.03723    0.02699    0.16830
 12 Pd    0.08561    0.01209    0.01867
 13 Pd    0.04808   -0.06610    0.03041
 14 Pd    0.00803    0.03670   -0.00764
 15 Pd    0.00386    0.01994   -0.00384
 16 Pd    0.03701   -0.04918   -0.09030
 17 Pd   -0.01438    0.05660   -0.00478
 18 Pd    0.00991   -0.00424   -0.03116
 19 Pd   -0.01466   -0.01063    0.00031
 20 Pd   -0.01209   -0.03790    0.07576
 21 Pd   -0.03945   -0.07287   -0.01997
 22 Pd    0.00343    0.00209    0.07597
 23 Pd   -0.06655   -0.10142    0.08528
 24 Au    0.09770    0.10736    0.06935
 25 Pd   -0.00052   -0.04181    0.00633
 26 Pd   -0.10063    0.01366    0.11067
 27 Pd    0.01392    0.00034    0.04392
 28 Pd    0.00276   -0.02470   -0.00012
 29 Au   -0.00640   -0.00925    0.19307
 30 Pd   -0.00340   -0.02493    0.00043
 31 Au    0.03310    0.03549   -0.21041
 32 Au   -0.05308   -0.06482   -0.21098
 33 Pd   -0.02026    0.01427   -0.10291
 34 Pd    0.07592    0.01813   -0.07826
 35 Au    0.00749    0.00745    0.00489
 36 Au    0.07302   -0.01131    0.00663
 37 Pd   -0.07201    0.09151    0.02846
 38 Au   -0.15100    0.04496   -0.19438
 39 Pd    0.02390    0.08137    0.07124
 40 Pd   -0.03094    0.02412   -0.00737
 41 Pd    0.06317   -0.00853    0.02115
 42 Pd   -0.00750    0.02938   -0.01744
 43 Pd   -0.03587   -0.04688    0.03564
 44 Pd   -0.01749    0.03080    0.05646
 45 Pd    0.01820    0.00400    0.00205
 46 Pd   -0.01635    0.01504    0.10225
 47 Pd    0.02239    0.07739   -0.01945
 48 Pd   -0.02429   -0.04020   -0.08293
 49 Pd    0.00350    0.01560   -0.10299
 50 Pd   -0.01871   -0.07603   -0.07492
 51 Au   -0.00460   -0.02943    0.04727
 52 Pd    0.02240   -0.01060    0.05048
 53 Pd    0.05691    0.07491   -0.05426
 54 Au   -0.04150   -0.08131    0.01656
 55 Pd    0.05303   -0.07928    0.03409
 56 Pd    0.06468   -0.08102    0.04816
 57 Au   -0.02251    0.00664   -0.03492
 58 Pd   -0.07219   -0.03481   -0.05271
 59 Pd   -0.00725    0.01099    0.10396
 60 Pd    0.01058    0.03927    0.02086
 61 Pd   -0.00222   -0.00773    0.05711
 62 Pd   -0.01527    0.00028    0.05300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703414   -0.014066    9.965544    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131732    2.468075    9.967996    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522347   -0.015361    9.963706    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.932680    2.482637    9.985591    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.362740    3.318738   12.331534    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.956759    0.824976   12.327998    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.557994    3.317492   12.315528    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.126863    0.811787   12.300255    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548064    1.682683   14.656956    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965055    4.094269   14.667506    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368206    1.647741   14.672136    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.764302    4.114529   14.696261    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241453    4.922497   16.940730    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806375    2.433768   16.939763    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958981    2.467451   16.927496    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542555    4.914706   10.008744    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970008    7.359153    9.985909    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.370242    4.932842   10.008736    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.794281    7.373476   10.006360    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.209815    8.166888   12.308775    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.773008    5.738724   12.320635    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.386827    8.146938   12.295307    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.974104    5.714312   12.317426    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.371896    6.521451   14.661784    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.786389    8.990514   14.643007    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218132    6.543531   14.647091    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.656770    8.995911   14.643182    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.394032    0.005068   16.944434    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.640963    7.348534   16.941999    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.552115    0.008734   17.041611    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.789298    7.355913   16.942399    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.367555   -0.033090    9.880142    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.803554    2.488700    9.898533    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.884935   -0.009953    9.949229    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.300747    2.462862    9.962927    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.716404    3.302903   12.318977    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.291297    0.816411   12.317780    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.200465    3.306236   12.320953    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.785559    0.833193   12.345075    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222908    1.643107   14.676570    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.638527    4.097671   14.665546    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.696299    1.656504   14.682513    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125641    4.087362   14.647672    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528785    4.897962   16.943813    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.113114    2.480887   16.950739    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700059    4.912601   16.940755    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283711    2.458365   16.953417    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213559    4.930883    9.991418    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626621    7.362900    9.982539    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710945    4.921054    9.967393    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.119657    7.344027    9.981118    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.542507    8.154444   12.300383    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.134681    5.726979   12.311287    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045070    8.168173   12.332880    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.618948    5.749868   12.317883    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.044203    6.550745   14.653980    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.460114    9.011151   14.671866    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.546462    6.533813   14.657973    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.950164    9.013353   14.659931    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.676125    0.002260   16.969642    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.963790    7.387134   16.943214    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865675    0.003563   16.946215    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.113227    7.375041   16.958452    ( 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 14:40:24  -182.386026  -2.26
iter:   2 14:43:02  -192.688703  -2.00  -2.14
iter:   3 14:45:39  -180.797179  -2.46  -1.81
iter:   4 14:48:14  -180.348733  -3.25  -2.50
iter:   5 14:50:51  -180.306174  -3.74  -2.79
iter:   6 14:53:28  -180.273901c -4.04  -2.85
iter:   7 14:56:04  -180.265804c -4.64  -3.10
iter:   8 14:58:40  -180.262496c -4.60  -3.21
iter:   9 15:01:17  -180.260452c -5.02  -3.31
iter:  10 15:03:53  -180.259987c -5.58  -3.43
iter:  11 15:06:30  -180.260504c -5.63  -3.50
iter:  12 15:09:04  -180.260422c -5.37  -3.47
iter:  13 15:11:42  -180.258058c -5.66  -3.51
iter:  14 15:14:20  -180.257761c -6.20  -3.78
iter:  15 15:16:56  -180.257651c -6.39  -3.87
iter:  16 15:19:34  -180.257505c -6.33  -3.87
iter:  17 15:22:13  -180.257222c -6.54  -3.94
iter:  18 15:24:50  -180.257285c -6.69  -4.07c
iter:  19 15:27:25  -180.257214c -6.80  -4.04c
iter:  20 15:29:59  -180.257248c -6.51  -4.26c
iter:  21 15:32:34  -180.257238c -7.13  -4.33c
iter:  22 15:35:11  -180.257291c -7.27  -4.46c
iter:  23 15:37:47  -180.257295c -7.61c -4.59c

Converged after 23 iterations.

Dipole moment: (-27.183747, -1.226784, 0.095705) |e|*Ang

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

Kinetic:       -311.732560
Potential:      +45.203408
External:        +0.000000
XC:             +92.563694
Entropy (-ST):   -3.484125
Local:           -4.549775
--------------------------
Free energy:   -181.999357
Extrapolated:  -180.257295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49629    1.43107
  0   470     -0.49203    1.41358
  0   471     -0.47204    1.32747
  0   472     -0.44195    1.18728

  1   469     -0.45214    1.23593
  1   470     -0.43405    1.14891
  1   471     -0.42314    1.09520
  1   472     -0.40627    1.01113


Fermi level: -0.40405

No gap

Forces in eV/Ang:
  0 Pd   -0.00425   -0.00562   -0.05211
  1 Pd    0.00407   -0.00414   -0.02649
  2 Pd    0.00162   -0.00255   -0.04369
  3 Pd    0.01381   -0.01791   -0.00813
  4 Pd    0.04671   -0.03039   -0.00844
  5 Au   -0.05415   -0.00795   -0.06902
  6 Pd    0.01804   -0.05678    0.02772
  7 Au    0.06900    0.01312   -0.02605
  8 Pd   -0.01159   -0.05921   -0.01210
  9 Pd   -0.01771    0.00656    0.05886
 10 Pd    0.00070   -0.02354   -0.04105
 11 Au   -0.00013   -0.01311    0.09535
 12 Pd    0.05313   -0.00232    0.07859
 13 Pd    0.03286   -0.03367    0.10335
 14 Pd    0.00719    0.01331    0.06760
 15 Pd    0.00496    0.02066   -0.02082
 16 Pd   -0.01237   -0.00625   -0.05717
 17 Pd    0.01437    0.00487   -0.00775
 18 Pd    0.01051   -0.00586   -0.03892
 19 Pd    0.00391    0.05152    0.00252
 20 Pd    0.00175   -0.01833    0.06688
 21 Pd   -0.01367    0.00328    0.02964
 22 Pd   -0.00604    0.01595    0.04636
 23 Pd   -0.01711    0.03971    0.06780
 24 Au    0.00049    0.02384    0.05181
 25 Pd   -0.01969    0.01047   -0.01109
 26 Pd   -0.04708    0.04064    0.04095
 27 Pd   -0.01409   -0.01068    0.05987
 28 Pd   -0.00311    0.01201    0.02705
 29 Au   -0.01402   -0.00507    0.13382
 30 Pd    0.00386   -0.00665    0.00861
 31 Au    0.01314    0.00154   -0.15268
 32 Au   -0.00259   -0.00840   -0.11236
 33 Pd   -0.01334   -0.00315   -0.01461
 34 Pd    0.01832    0.01128   -0.00562
 35 Au   -0.02583   -0.02258   -0.04149
 36 Au   -0.08613    0.01037   -0.02942
 37 Pd   -0.05298   -0.04880   -0.02518
 38 Au    0.07212    0.01677   -0.10761
 39 Pd   -0.00784    0.01613   -0.07502
 40 Pd   -0.01453   -0.01848   -0.02762
 41 Pd    0.00886   -0.01812    0.00710
 42 Pd   -0.00588    0.00995   -0.01340
 43 Pd   -0.02341    0.00836    0.05570
 44 Pd   -0.01715   -0.00563    0.07942
 45 Pd    0.02606   -0.00599    0.04150
 46 Pd    0.00603    0.01559    0.10391
 47 Pd   -0.00793    0.00176   -0.02419
 48 Pd    0.00587   -0.00411   -0.04262
 49 Pd   -0.00616    0.00133   -0.04553
 50 Pd   -0.00045   -0.01311   -0.03848
 51 Au   -0.01432    0.08596   -0.05804
 52 Pd   -0.04587    0.01786    0.00149
 53 Pd    0.01211    0.02639   -0.05765
 54 Au    0.04672    0.00417   -0.01693
 55 Pd    0.01795   -0.01825   -0.02718
 56 Pd    0.00860    0.01540   -0.04509
 57 Au   -0.02072   -0.00207    0.02808
 58 Pd    0.02573   -0.00451   -0.04285
 59 Pd    0.01600    0.00785    0.05976
 60 Pd   -0.01399    0.01195    0.02994
 61 Pd    0.01188   -0.01866    0.07181
 62 Pd    0.01057   -0.01825    0.06190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702644   -0.017466    9.950091    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133875    2.469838    9.957256    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520323   -0.018935    9.948617    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.931565    2.482643    9.982688    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370067    3.318690   12.331875    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.956256    0.823653   12.313565    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562636    3.317840   12.319527    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133433    0.813987   12.296983    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543994    1.677985   14.661558    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964218    4.096863   14.684231    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366618    1.647892   14.673416    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.759375    4.115868   14.723022    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.255152    4.923508   16.951242    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813996    2.423876   16.954059    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960351    2.471895   16.933999    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543685    4.918379   10.006648    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.971102    7.354836    9.972757    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.370847    4.937824   10.008381    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795952    7.372636   10.000371    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.209194    8.170927   12.308295    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.770324    5.735097   12.333416    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.384253    8.139643   12.296254    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.975044    5.714543   12.327081    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.366134    6.519228   14.677629    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.789648    8.996318   14.654031    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215763    6.542177   14.647246    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.648426    9.000542   14.654520    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.394446    0.004153   16.953862    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641420    7.346657   16.944801    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.551207    0.008553   17.077655    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.788972    7.352248   16.942750    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.369755   -0.034797    9.837788    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.801694    2.488027    9.863571    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.884344   -0.010805    9.937528    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.308306    2.465752    9.954937    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.714672    3.302889   12.313749    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283493    0.817057   12.314149    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.188641    3.306606   12.319169    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.787812    0.838878   12.324970    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.223703    1.649313   14.673860    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.635724    4.096400   14.664777    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699603    1.655564   14.689475    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124996    4.089123   14.646550    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.522901    4.895341   16.952251    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.109197    2.483890   16.964031    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704168    4.911733   16.945493    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283852    2.461244   16.972297    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213304    4.936130    9.986387    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625648    7.359651    9.971341    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.711158    4.922562    9.953359    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118648    7.336046    9.970680    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.540636    8.161082   12.292783    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130804    5.728243   12.313084    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.048409    8.172596   12.324349    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.622013    5.748606   12.316394    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048082    6.544612   14.653850    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.462921    9.009852   14.671758    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.543360    6.531821   14.662832    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949698    9.011552   14.654550    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.675277    0.004039   16.984259    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.962880    7.392016   16.947439    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867297    0.001054   16.958024    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.113201    7.372868   16.970005    ( 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 15:41:32  -181.679233  -2.35
iter:   2 15:44:08  -183.572189  -2.32  -2.22
iter:   3 15:46:43  -181.909149  -2.63  -2.08
iter:   4 15:49:20  -180.335898  -3.52  -2.22
iter:   5 15:51:57  -180.309844  -4.20  -2.94
iter:   6 15:54:32  -180.302623c -4.26  -3.04
iter:   7 15:57:08  -180.295891c -4.79  -3.12
iter:   8 15:59:44  -180.292062c -4.69  -3.26
iter:   9 16:02:24  -180.291231c -5.25  -3.41
iter:  10 16:05:00  -180.290740c -5.63  -3.49
iter:  11 16:07:35  -180.294658c -5.38  -3.56
iter:  12 16:10:10  -180.290360c -5.61  -3.40
iter:  13 16:12:48  -180.289114c -5.80  -3.70
iter:  14 16:15:28  -180.289154c -6.28  -3.91
iter:  15 16:18:07  -180.288812c -6.52  -4.03c
iter:  16 16:20:43  -180.288505c -6.34  -4.03c
iter:  17 16:23:19  -180.288576c -6.69  -4.23c
iter:  18 16:25:55  -180.288572c -6.84  -4.22c
iter:  19 16:28:25  -180.288527c -7.30  -4.28c
iter:  20 16:30:56  -180.288664c -7.01  -4.46c
iter:  21 16:33:28  -180.288645c -7.56c -4.66c

Converged after 21 iterations.

Dipole moment: (-26.797995, -0.300484, 0.098245) |e|*Ang

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

Kinetic:       -320.284135
Potential:      +52.303519
External:        +0.000000
XC:             +94.008614
Entropy (-ST):   -3.475868
Local:           -4.578709
--------------------------
Free energy:   -182.026579
Extrapolated:  -180.288645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50081    1.43049
  0   470     -0.49605    1.41090
  0   471     -0.47788    1.33268
  0   472     -0.44780    1.19300

  1   469     -0.45504    1.22761
  1   470     -0.43730    1.14200
  1   471     -0.42799    1.09611
  1   472     -0.40895    1.00119


Fermi level: -0.40871

No gap

Forces in eV/Ang:
  0 Pd   -0.00245    0.00980    0.03346
  1 Pd    0.00579   -0.01488    0.01855
  2 Pd    0.01285    0.00904   -0.00914
  3 Pd    0.02497   -0.01000   -0.00634
  4 Pd    0.00108   -0.03125    0.00226
  5 Au    0.00619   -0.02189   -0.01923
  6 Pd    0.00713   -0.05124    0.00993
  7 Au   -0.03395   -0.01365   -0.04908
  8 Pd    0.03110   -0.03593    0.01199
  9 Pd   -0.01832   -0.03346   -0.00649
 10 Pd    0.01681   -0.04890   -0.06759
 11 Au    0.00916   -0.02795    0.03072
 12 Pd    0.02840   -0.00575    0.06783
 13 Pd    0.01658   -0.02712    0.07016
 14 Pd   -0.00199   -0.03094    0.05740
 15 Pd    0.00662   -0.00548    0.01420
 16 Pd   -0.02354    0.02214    0.00248
 17 Pd    0.02342   -0.02783    0.02539
 18 Pd    0.00119   -0.00342    0.00658
 19 Pd    0.01045    0.01465   -0.00288
 20 Pd    0.02929    0.00935    0.02986
 21 Pd    0.01784    0.06721    0.01173
 22 Pd   -0.03108    0.01823    0.00738
 23 Pd    0.01413    0.07217    0.02212
 24 Au   -0.03362   -0.00727    0.02038
 25 Pd    0.00065    0.02378   -0.01228
 26 Pd    0.01434    0.02679   -0.01439
 27 Pd   -0.01696   -0.01403    0.02121
 28 Pd    0.00221    0.02931    0.01237
 29 Au   -0.01269    0.00886    0.04650
 30 Pd    0.01540    0.01086    0.03060
 31 Au   -0.00501   -0.00987   -0.05213
 32 Au    0.02407    0.01789   -0.02951
 33 Pd   -0.00300    0.00022   -0.01547
 34 Pd   -0.03398   -0.00316    0.02321
 35 Au   -0.01993   -0.05015   -0.03757
 36 Au    0.03206    0.02473   -0.05004
 37 Pd   -0.00184   -0.02519   -0.05387
 38 Au   -0.00495   -0.01264   -0.06006
 39 Pd   -0.01989   -0.03153   -0.03346
 40 Pd   -0.00615   -0.03216   -0.01401
 41 Pd   -0.03480   -0.00836   -0.00920
 42 Pd   -0.00679   -0.04004    0.00313
 43 Pd   -0.01279    0.02971    0.05043
 44 Pd    0.00763   -0.03291    0.03890
 45 Pd    0.01488   -0.00262    0.02783
 46 Pd    0.00884   -0.00536    0.02707
 47 Pd   -0.01682   -0.04247    0.01219
 48 Pd    0.01833    0.02399    0.00345
 49 Pd   -0.00891   -0.01193    0.00313
 50 Pd    0.00328    0.03305   -0.01044
 51 Au   -0.00995    0.01009   -0.05874
 52 Pd   -0.00840    0.02129   -0.03972
 53 Pd   -0.03292    0.03794   -0.04547
 54 Au    0.00734    0.03404   -0.04183
 55 Pd   -0.03082    0.05543   -0.02026
 56 Pd   -0.02515    0.05286   -0.04745
 57 Au   -0.01587    0.03820    0.01440
 58 Pd    0.03550    0.02468    0.00675
 59 Pd    0.01668    0.00079    0.01315
 60 Pd   -0.02451    0.00788    0.02890
 61 Pd    0.01632   -0.01176    0.00088
 62 Pd    0.01008   -0.00475    0.01955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702030   -0.017857    9.947714    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135543    2.469137    9.954652    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520918   -0.019688    9.940691    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.933806    2.481780    9.980769    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372841    3.315410   12.332501    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.959930    0.820315   12.305060    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565158    3.313909   12.321906    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129439    0.813197   12.290560    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545582    1.672581   14.666306    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962220    4.094084   14.690483    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367843    1.642993   14.667210    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.758005    4.113548   14.737894    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.264244    4.923408   16.962566    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819078    2.416318   16.966828    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960602    2.469997   16.942271    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544922    4.918984   10.007994    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969321    7.355376    9.967823    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.373541    4.936970   10.011553    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796672    7.371942    9.999229    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.209985    8.173133   12.307669    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.772674    5.734745   12.341856    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385289    8.144072   12.297195    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.971730    5.716566   12.331858    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365122    6.525261   14.686495    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.787881    8.998492   14.660822    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215300    6.543870   14.646111    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.646687    9.005056   14.657796    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.392989    0.002262   16.959599    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.642000    7.348968   16.946899    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.549495    0.009609   17.097830    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.790634    7.351926   16.946538    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.370114   -0.036418    9.814465    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.803401    2.489479    9.845277    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.883816   -0.010911    9.929792    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.307671    2.466521    9.953701    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.712135    3.297218   12.307848    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.287056    0.820063   12.307094    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.183833    3.305787   12.312562    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.784758    0.839817   12.309287    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222000    1.648516   14.671095    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633763    4.092529   14.663278    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697129    1.654457   14.691368    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123927    4.084931   14.646597    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.518945    4.897230   16.961241    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.108699    2.481522   16.973310    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.707366    4.911221   16.950036    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.284698    2.461592   16.982397    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211521    4.933854    9.986133    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.627123    7.360929    9.967094    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710318    4.921851    9.947706    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118433    7.336254    9.965003    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.538882    8.162789   12.284072    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129444    5.730908   12.309385    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046037    8.179435   12.315785    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.622662    5.751348   12.311096    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.046021    6.548514   14.652284    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.461467    9.014670   14.667377    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.540294    6.535883   14.665663    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.952540    9.013606   14.653551    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.676538    0.004831   16.991870    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.959867    7.395240   16.952382    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869730   -0.001130   16.962086    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114032    7.371784   16.976496    ( 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 16:37:06  -180.910442  -2.74
iter:   2 16:39:39  -181.527129  -2.74  -2.41
iter:   3 16:42:12  -181.211013  -3.00  -2.31
iter:   4 16:44:45  -180.316374  -3.74  -2.31
iter:   5 16:47:17  -180.311248  -4.63  -3.15
iter:   6 16:49:46  -180.307766c -4.78  -3.25
iter:   7 16:52:17  -180.304161c -4.99  -3.35
iter:   8 16:54:50  -180.303716c -5.30  -3.54
iter:   9 16:57:23  -180.303706c -5.89  -3.64
iter:  10 16:59:57  -180.303758c -5.99  -3.65
iter:  11 17:02:30  -180.302905c -5.94  -3.67
iter:  12 17:05:03  -180.302959c -6.18  -3.85
iter:  13 17:07:36  -180.302566c -6.36  -3.95
iter:  14 17:10:08  -180.302544c -6.81  -4.00c
iter:  15 17:12:39  -180.302535c -6.86  -4.08c
iter:  16 17:15:12  -180.302638c -6.70  -4.09c
iter:  17 17:17:44  -180.302261c -6.77  -3.98
iter:  18 17:20:17  -180.302345c -6.92  -4.31c
iter:  19 17:22:49  -180.302296c -7.41c -4.46c

Converged after 19 iterations.

Dipole moment: (-26.062915, 0.230799, 0.096679) |e|*Ang

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

Kinetic:       -325.621178
Potential:      +56.818024
External:        +0.000000
XC:             +94.820905
Entropy (-ST):   -3.470800
Local:           -4.584648
--------------------------
Free energy:   -182.037696
Extrapolated:  -180.302296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50289    1.43029
  0   470     -0.49815    1.41078
  0   471     -0.48031    1.33400
  0   472     -0.45038    1.19515

  1   469     -0.45675    1.22559
  1   470     -0.43836    1.13672
  1   471     -0.42988    1.09492
  1   472     -0.40989    0.99524


Fermi level: -0.41084

No gap

Forces in eV/Ang:
  0 Pd    0.00151    0.00028    0.00564
  1 Pd    0.01167   -0.00274    0.00649
  2 Pd    0.01072    0.00924   -0.00091
  3 Pd    0.02534    0.00216   -0.00887
  4 Pd   -0.01204    0.01277    0.01226
  5 Au   -0.05549   -0.00332   -0.00154
  6 Pd   -0.00683   -0.03739    0.01476
  7 Au    0.04816   -0.02005    0.00566
  8 Pd    0.02246   -0.02671    0.00633
  9 Pd   -0.01447   -0.01345   -0.00990
 10 Pd    0.01719   -0.01555   -0.01047
 11 Au    0.00189   -0.00867    0.00131
 12 Pd    0.02016   -0.00138    0.03099
 13 Pd   -0.00050   -0.02837    0.02718
 14 Pd    0.00614   -0.03527    0.01920
 15 Pd    0.01128   -0.01682    0.01953
 16 Pd    0.00233    0.00453    0.01584
 17 Pd    0.00788   -0.01560    0.04345
 18 Pd   -0.00844   -0.01020    0.02375
 19 Pd   -0.00692    0.01835    0.00311
 20 Pd   -0.01026    0.00943    0.02602
 21 Pd    0.00869    0.01956    0.00692
 22 Pd    0.00190    0.00621    0.01079
 23 Pd    0.00690    0.01532   -0.00997
 24 Au    0.00264    0.00639   -0.00064
 25 Pd    0.01188    0.00047    0.01335
 26 Pd    0.00600    0.01616   -0.01099
 27 Pd   -0.00697   -0.00866   -0.00477
 28 Pd    0.00437    0.02536    0.00129
 29 Au   -0.00206    0.00003   -0.00420
 30 Pd    0.02357    0.01041    0.03922
 31 Au   -0.00576    0.00596   -0.02056
 32 Au    0.00559    0.00681   -0.00082
 33 Pd   -0.00002    0.00771   -0.02684
 34 Pd   -0.03284   -0.00353   -0.01381
 35 Au    0.00970    0.03823    0.00760
 36 Au   -0.04711   -0.01368   -0.00351
 37 Pd   -0.00024   -0.01208   -0.01337
 38 Au    0.04578   -0.01422   -0.03467
 39 Pd   -0.02146   -0.03536   -0.02645
 40 Pd    0.00023   -0.00386   -0.00729
 41 Pd   -0.02379    0.00703    0.00302
 42 Pd   -0.00550   -0.02155    0.00492
 43 Pd   -0.00402    0.01677    0.01380
 44 Pd    0.01502   -0.02148    0.00628
 45 Pd    0.00556    0.00043   -0.00380
 46 Pd    0.00932   -0.01037   -0.01205
 47 Pd   -0.01399   -0.02228    0.00552
 48 Pd    0.00639    0.01741   -0.00024
 49 Pd    0.00131   -0.01356    0.01104
 50 Pd   -0.00198    0.02299   -0.01839
 51 Au    0.00619    0.01736   -0.00150
 52 Pd   -0.01626   -0.01264   -0.01074
 53 Pd   -0.01964    0.00360   -0.02784
 54 Au    0.01965    0.00339   -0.00529
 55 Pd   -0.02727    0.03645   -0.01830
 56 Pd   -0.01264    0.03711   -0.03478
 57 Au   -0.01534    0.01140   -0.00081
 58 Pd   -0.00409    0.03002   -0.00151
 59 Pd    0.00849   -0.00006    0.00790
 60 Pd   -0.01828    0.00373    0.02818
 61 Pd    0.00384   -0.00602   -0.02292
 62 Pd   -0.00313    0.01007   -0.00576

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701897   -0.018311    9.946176    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137943    2.468812    9.953395    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522470   -0.019211    9.935811    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.938028    2.481696    9.978684    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373015    3.315737   12.334416    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.955871    0.818266   12.299695    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565388    3.308318   12.324971    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133348    0.810478   12.289163    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548380    1.666473   14.670171    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959693    4.091611   14.693167    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370455    1.639510   14.664036    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.757226    4.111750   14.746248    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.271740    4.923330   16.971636    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.821684    2.408583   16.976121    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.961624    2.464903   16.948173    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546999    4.917205   10.011142    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969330    7.355630    9.966851    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375545    4.935187   10.018662    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795948    7.370236   10.001595    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.209209    8.176366   12.307821    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.772103    5.735438   12.349728    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.386447    8.147651   12.298263    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.970668    5.718241   12.336161    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364862    6.528630   14.689848    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.788604    9.001453   14.664361    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216700    6.544148   14.647521    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.645650    9.009241   14.658957    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.391627    0.000323   16.961837    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.642868    7.353024   16.947932    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.548449    0.009958   17.107968    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.794444    7.352886   16.953375    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.369855   -0.035928    9.799459    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.804263    2.490297    9.835030    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.883388   -0.009769    9.921736    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.303884    2.466580    9.950394    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.712486    3.300116   12.306475    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283043    0.819341   12.303769    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.180961    3.304902   12.308352    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.787910    0.838828   12.295931    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218692    1.644370   14.667256    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.632632    4.090681   14.661631    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.693619    1.654867   14.692862    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122664    4.080622   14.647094    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.516338    4.899712   16.967229    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.110299    2.478033   16.978655    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.709648    4.911109   16.951425    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.286115    2.460517   16.986148    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.209154    4.930819    9.986534    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628308    7.363328    9.964327    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710197    4.919919    9.945623    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117863    7.338527    9.959296    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.538935    8.165454   12.280768    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.126965    5.730188   12.306976    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043055    8.183584   12.307888    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.625083    5.752034   12.308376    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.042099    6.554122   14.649588    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.459889    9.020734   14.661479    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.536710    6.539152   14.666363    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.952338    9.018098   14.652363    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.678088    0.005280   16.997305    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.956286    7.397546   16.958450    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871233   -0.002931   16.961344    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.113773    7.372693   16.979036    ( 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 17:26:30  -180.680382  -2.98
iter:   2 17:29:01  -182.903228  -2.79  -2.53
iter:   3 17:31:33  -180.429036  -3.12  -2.13
iter:   4 17:34:05  -180.317805  -4.06  -2.81
iter:   5 17:36:33  -180.315008c -4.68  -3.24
iter:   6 17:39:04  -180.311385c -5.13  -3.36
iter:   7 17:41:36  -180.309253c -5.06  -3.48
iter:   8 17:44:07  -180.308978c -5.54  -3.64
iter:   9 17:46:38  -180.308783c -6.08  -3.75
iter:  10 17:49:09  -180.309304c -6.21  -3.79
iter:  11 17:51:39  -180.308322c -5.93  -3.73
iter:  12 17:54:11  -180.308448c -6.41  -4.02c
iter:  13 17:56:43  -180.308177c -6.59  -4.13c
iter:  14 17:59:14  -180.308187c -7.01  -4.16c
iter:  15 18:01:46  -180.308132c -7.04  -4.24c
iter:  16 18:04:18  -180.308174c -7.10  -4.23c
iter:  17 18:06:51  -180.307978c -7.01  -4.16c
iter:  18 18:09:25  -180.308075c -7.04  -4.47c
iter:  19 18:11:57  -180.308003c -7.61c -4.64c

Converged after 19 iterations.

Dipole moment: (-25.217582, 0.502281, 0.096191) |e|*Ang

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

Kinetic:       -327.554923
Potential:      +58.381578
External:        +0.000000
XC:             +95.191026
Entropy (-ST):   -3.467056
Local:           -4.592155
--------------------------
Free energy:   -182.041531
Extrapolated:  -180.308003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50331    1.42854
  0   470     -0.49919    1.41156
  0   471     -0.48103    1.33343
  0   472     -0.45092    1.19366

  1   469     -0.45755    1.22536
  1   470     -0.43851    1.13331
  1   471     -0.43099    1.09619
  1   472     -0.40996    0.99133


Fermi level: -0.41169

No gap

Forces in eV/Ang:
  0 Pd    0.00536    0.00818    0.01806
  1 Pd   -0.00222   -0.00704    0.02114
  2 Pd   -0.00012    0.00328   -0.00255
  3 Pd    0.01479    0.00278   -0.00612
  4 Pd   -0.01509   -0.00724    0.02017
  5 Au    0.02255    0.01493    0.01084
  6 Pd   -0.00435   -0.00598    0.00498
  7 Au   -0.03430    0.01697    0.00797
  8 Pd    0.01014    0.00400    0.00954
  9 Pd   -0.01019    0.00011   -0.00085
 10 Pd    0.00755    0.01361   -0.00642
 11 Au    0.00877   -0.00248    0.00822
 12 Pd    0.00404   -0.00646   -0.00740
 13 Pd   -0.00167   -0.00956   -0.01399
 14 Pd    0.00894   -0.02093   -0.00346
 15 Pd    0.00610   -0.00644    0.02323
 16 Pd   -0.00017    0.00044    0.02846
 17 Pd    0.00013   -0.00438    0.03585
 18 Pd    0.00008   -0.00607    0.02909
 19 Pd    0.00186   -0.02829    0.00254
 20 Pd    0.00415    0.01250    0.01148
 21 Pd   -0.00125    0.00584    0.00831
 22 Pd   -0.00419    0.00258    0.00715
 23 Pd    0.00059    0.01055    0.00213
 24 Au   -0.01114   -0.01844    0.01107
 25 Pd   -0.00165   -0.00277    0.02631
 26 Pd    0.01088   -0.00387   -0.02471
 27 Pd    0.00428   -0.00672   -0.01329
 28 Pd    0.00808    0.00976    0.00090
 29 Au   -0.00067   -0.00774   -0.01470
 30 Pd    0.01082    0.01093    0.01437
 31 Au   -0.00375    0.01186   -0.00088
 32 Au   -0.00582   -0.00119    0.00812
 33 Pd    0.00642   -0.00427   -0.03098
 34 Pd   -0.00503   -0.00640   -0.00057
 35 Au   -0.00210   -0.02910   -0.00176
 36 Au    0.02691    0.02124   -0.01209
 37 Pd    0.01346    0.00361    0.00772
 38 Au   -0.02608    0.00210   -0.01561
 39 Pd   -0.01666    0.00519   -0.00413
 40 Pd   -0.01144    0.00776    0.01103
 41 Pd   -0.00552    0.00211   -0.01100
 42 Pd    0.00708    0.00474    0.02386
 43 Pd    0.00301    0.00286   -0.01856
 44 Pd    0.01270   -0.00428   -0.01038
 45 Pd    0.00196    0.00183   -0.02317
 46 Pd    0.00355   -0.00873   -0.03331
 47 Pd    0.00046    0.00514    0.01221
 48 Pd   -0.00674   -0.00180    0.00350
 49 Pd    0.00202   -0.00382    0.00906
 50 Pd    0.00667    0.00890   -0.00228
 51 Au   -0.00823   -0.02415   -0.00618
 52 Pd    0.01303    0.01483   -0.00243
 53 Pd   -0.00099   -0.00741   -0.01069
 54 Au   -0.02327    0.01608   -0.00586
 55 Pd   -0.00376    0.01956   -0.00671
 56 Pd   -0.01509   -0.00206   -0.01928
 57 Au   -0.00686   -0.00439    0.00990
 58 Pd    0.00598   -0.00499    0.01903
 59 Pd    0.00186   -0.00880   -0.00861
 60 Pd   -0.00222    0.00163   -0.00448
 61 Pd   -0.00059   -0.00334   -0.02609
 62 Pd   -0.00884    0.01378   -0.02900

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.803    61.803   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    261.524   261.524   1.1% |
Hamiltonian:                                38.618     0.167   0.0% |
 Atomic:                                    10.128     9.038   0.0% |
  XC Correction:                             1.090     1.090   0.0% |
 Calculate atomic Hamiltonians:             21.663    21.663   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 6.568     6.568   0.0% |
LCAO initialization:                       239.687     0.338   0.0% |
 LCAO eigensolver:                           9.783     0.004   0.0% |
  Calculate projections:                     0.135     0.135   0.0% |
  DenseAtomicCorrection:                     0.117     0.117   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           1.927     1.927   0.0% |
  Potential matrix:                          7.480     7.480   0.0% |
  Sum over cells:                            0.099     0.099   0.0% |
 LCAO to grid:                             227.539   227.539   1.0% |
 Set positions (LCAO WFS):                   2.028     0.434   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.192     1.192   0.0% |
  ST tci:                                    0.319     0.319   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                1.062     1.062   0.0% |
Redistribute:                                0.084     0.084   0.0% |
SCF-cycle:                               22803.334  1079.168   4.6% |-|
 Davidson:                               19155.094  3497.124  14.9% |-----|
  Apply H:                                1759.272  1728.501   7.4% |--|
   HMM T:                                   30.771    30.771   0.1% |
  Subspace diag:                          3193.861     0.047   0.0% |
   calc_h_matrix:                         2305.303   523.925   2.2% ||
    Apply H:                              1781.379  1748.476   7.4% |--|
     HMM T:                                 32.903    32.903   0.1% |
   diagonalize:                            105.810   105.810   0.5% |
   rotate_psi:                             782.700   782.700   3.3% ||
  calc. matrices:                         6891.827  3367.138  14.3% |-----|
   Apply H:                               3524.689  3464.333  14.7% |-----|
    HMM T:                                  60.356    60.356   0.3% |
  diagonalize:                            2451.004  2451.004  10.4% |---|
  rotate_psi:                             1362.007  1362.007   5.8% |-|
 Density:                                 1702.328     0.009   0.0% |
  Atomic density matrices:                   3.179     3.179   0.0% |
  Mix:                                     661.442   661.442   2.8% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                         1037.540  1037.531   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              805.059     3.470   0.0% |
  Atomic:                                  118.762    92.249   0.4% |
   XC Correction:                           26.513    26.513   0.1% |
  Calculate atomic Hamiltonians:           525.340   525.340   2.2% ||
  Communicate:                               0.050     0.050   0.0% |
  Poisson:                                   2.090     2.090   0.0% |
  XC 3D grid:                              155.347   155.347   0.7% |
 Orthonormalize:                            61.685     0.003   0.0% |
  calc_s_matrix:                            10.965    10.965   0.0% |
  inverse-cholesky:                          0.938     0.938   0.0% |
  projections:                              33.280    33.280   0.1% |
  rotate_psi_s:                             16.500    16.500   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      88.664    88.664   0.4% |
-------------------------------------------------------------------
Total:                                             23494.779 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:12:42 2023
