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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 11:56:59 2023
Arch:   x86_64
Pid:    84686
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: 251.53 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    Au     PPd    Au     Au       
                                                            
            Pd     Pd    PPd    APd    Pd     Au            
       Pd     Au    PAu    PAu    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PAu    PPd    PPd    Pd                
                                                            
                Au    PAu    PAu    PPd    Pd               
           Pd    PAu    PPd    PPd    Pd                    
                                                            
            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 Au     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 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 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 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 Pd     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 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:02:15  -232.546476
iter:   2 12:04:10  -219.075624  -1.34  -1.21
iter:   3 12:06:05  -243.971893  -1.30  -1.26
iter:   4 12:07:59  -201.371747  -1.15  -1.21
iter:   5 12:09:54  -194.613039  -0.76  -1.41
iter:   6 12:11:49  -185.000275  -1.84  -1.74
iter:   7 12:13:44  -183.274113  -2.40  -1.79
iter:   8 12:15:38  -180.899313  -2.09  -1.85
iter:   9 12:17:33  -181.005111  -2.35  -1.96
iter:  10 12:19:28  -181.273210c -2.50  -2.06
iter:  11 12:21:24  -180.713543  -3.04  -2.09
iter:  12 12:23:18  -180.228864  -3.11  -2.14
iter:  13 12:25:12  -180.064864  -3.07  -2.26
iter:  14 12:27:07  -179.992270c -3.33  -2.38
iter:  15 12:29:02  -179.914878c -3.52  -2.47
iter:  16 12:30:57  -180.014316c -3.65  -2.56
iter:  17 12:32:51  -180.088337c -3.63  -2.55
iter:  18 12:34:46  -179.840569c -3.86  -2.53
iter:  19 12:36:41  -179.816627c -3.78  -2.81
iter:  20 12:38:35  -179.811039c -4.26  -3.01
iter:  21 12:40:29  -179.805400c -4.77  -3.11
iter:  22 12:42:24  -179.806099c -4.76  -3.17
iter:  23 12:44:19  -179.828711c -4.79  -3.19
iter:  24 12:46:14  -179.802361c -4.99  -3.05
iter:  25 12:48:09  -179.802517c -5.26  -3.33
iter:  26 12:50:04  -179.803212c -5.60  -3.37
iter:  27 12:51:58  -179.802927c -5.87  -3.42
iter:  28 12:53:53  -179.803471c -5.75  -3.46
iter:  29 12:55:46  -179.808157c -5.66  -3.55
iter:  30 12:57:42  -179.803800c -5.80  -3.44
iter:  31 12:59:36  -179.804000c -6.35  -3.69
iter:  32 13:01:31  -179.804091c -6.24  -3.77
iter:  33 13:03:21  -179.803850c -6.30  -3.89
iter:  34 13:05:13  -179.803642c -6.42  -3.97
iter:  35 13:07:08  -179.803926c -6.89  -4.07c
iter:  36 13:09:02  -179.803473c -7.05  -4.08c
iter:  37 13:10:56  -179.803336c -7.09  -4.14c
iter:  38 13:12:50  -179.803098c -6.91  -4.23c
iter:  39 13:14:44  -179.802958c -7.41c -4.37c

Converged after 39 iterations.

Dipole moment: (-28.006062, 2.329870, 0.048771) |e|*Ang

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

Kinetic:       -293.052141
Potential:      +29.667860
External:        +0.000000
XC:             +89.783000
Entropy (-ST):   -3.433608
Local:           -4.484873
--------------------------
Free energy:   -181.519763
Extrapolated:  -179.802958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50034    1.47610
  0   470     -0.48169    1.40085
  0   471     -0.46944    1.34821
  0   472     -0.46104    1.31079

  1   469     -0.45022    1.26114
  1   470     -0.42852    1.15749
  1   471     -0.42452    1.13794
  1   472     -0.38921    0.96227


Fermi level: -0.39676

No gap

Forces in eV/Ang:
  0 Pd   -0.08791   -0.03515   -0.04918
  1 Pd   -0.01119   -0.00105   -0.32711
  2 Pd    0.08822   -0.06213   -0.05661
  3 Pd    0.02361   -0.06924   -0.20414
  4 Au    0.24370   -0.02467   -0.00070
  5 Pd    0.22242   -0.25389   -0.27252
  6 Au    0.11694    0.33030   -0.25592
  7 Au   -0.10307   -0.46244   -0.22248
  8 Au    0.01155    0.34627    0.17896
  9 Pd    0.15522    0.18305    0.45516
 10 Pd    0.21309    0.41135   -0.04032
 11 Pd    0.02323   -0.01834    0.29236
 12 Pd    0.07599   -0.01563   -0.21322
 13 Pd    0.10953    0.09571   -0.20455
 14 Pd    0.06245    0.25510   -0.05105
 15 Pd    0.00150    0.10207   -0.08760
 16 Pd    0.01844   -0.01968    0.09175
 17 Pd    0.02450    0.11247   -0.07092
 18 Pd   -0.00503   -0.05544    0.07215
 19 Pd    0.00958   -0.17199   -0.17275
 20 Pd    0.14769    0.11183   -0.05966
 21 Pd   -0.01683   -0.07537   -0.34416
 22 Pd   -0.07531    0.24366   -0.08151
 23 Au    0.12563   -0.47049    0.35576
 24 Pd   -0.01207   -0.24440   -0.19951
 25 Pd   -0.15880   -0.21831   -0.04801
 26 Au   -0.23672   -0.20083   -0.44490
 27 Au    0.21563    0.15940    0.84967
 28 Pd   -0.12690   -0.30161    0.24072
 29 Au   -0.13048   -0.09210    0.85054
 30 Pd    0.09694   -0.15741   -0.02973
 31 Pd    0.00514   -0.01275    0.08260
 32 Pd    0.08365   -0.02412   -0.04815
 33 Pd    0.01421    0.01329    0.11045
 34 Pd   -0.09873   -0.01732   -0.07122
 35 Au   -0.36225    0.19207   -0.03237
 36 Pd   -0.26503   -0.06099   -0.10022
 37 Pd    0.01736   -0.02537    0.01115
 38 Pd    0.10382   -0.04275   -0.12705
 39 Pd   -0.02246    0.30669   -0.06041
 40 Pd   -0.18408   -0.10240    0.08570
 41 Pd   -0.20826    0.24153    0.08320
 42 Pd    0.01501    0.12258    0.27594
 43 Pd   -0.07140   -0.00571   -0.19727
 44 Pd   -0.06798    0.29833    0.07195
 45 Pd   -0.02527   -0.07895    0.01953
 46 Pd   -0.11216    0.17285   -0.08221
 47 Pd   -0.00441    0.00425    0.04252
 48 Pd   -0.00760   -0.01328    0.09855
 49 Pd   -0.02082    0.10277   -0.06081
 50 Pd   -0.00025   -0.02074    0.09723
 51 Pd    0.00535   -0.06086   -0.29911
 52 Pd    0.07406    0.25056   -0.12218
 53 Pd    0.00411   -0.00657   -0.42004
 54 Pd   -0.13870    0.08043   -0.10772
 55 Au    0.00348   -0.42481   -0.00377
 56 Au    0.28020    0.12646   -0.23081
 57 Pd    0.06421   -0.32945   -0.02038
 58 Au   -0.04337    0.08973   -0.19836
 59 Au   -0.08656    0.05036    0.65623
 60 Pd   -0.15563   -0.12738    0.07519
 61 Pd   -0.00800    0.10602    0.22784
 62 Pd    0.17874   -0.20476    0.23248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693481   -0.003515    9.995082    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119917    2.457267    9.967289    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548623   -0.006213    9.994339    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960926    2.450448    9.979586    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.401700    3.274029   12.316762    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980807    0.793735   12.289580    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551494    3.309526   12.291241    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110729    0.772880   12.294585    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.540955    1.672875   14.651562    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974087    4.113925   14.679181    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.398638    1.679383   14.629633    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798417    4.093786   14.662901    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222457    4.913181   16.929175    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807046    2.466943   16.930043    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.964810    2.482882   16.945393    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539950    4.924952    9.991240    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.960409    7.370149   10.009175    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379779    4.925991    9.992908    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795591    7.366572   10.007215    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215817    8.174042   12.299558    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.810863    5.745051   12.310866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.375647    8.183703   12.282417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.951034    5.758234   12.308682    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.389892    6.505943   14.669241    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.794887    8.985924   14.613714    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198979    6.531161   14.628865    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.609951    8.990282   14.589175    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.398893    0.015940   17.035465    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.620933    7.341955   16.974569    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.526752   -0.009210   17.035552    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805788    7.356375   16.947525    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377844   -0.001275   10.008260    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.804459    2.454960    9.995185    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866164    0.001329   10.011045    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.273634    2.455640    9.992878    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.666047    3.295703   12.313596    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.257004    0.813025   12.306811    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216594    3.273959   12.317947    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.806476    0.814849   12.304127    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.212612    1.668917   14.627624    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.615215    4.085380   14.642235    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.681446    1.662401   14.641985    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122537    4.107878   14.661259    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.532661    4.914173   16.930770    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.114238    2.487205   16.957693    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699745    4.906849   16.952451    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272291    2.474657   16.942277    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214417    4.915169   10.004252    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.632863    7.370788   10.009855    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.700190    4.925021    9.993919    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121011    7.370043   10.009723    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.540336    8.185154   12.286922    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.128442    5.758924   12.304614    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052798    8.190583   12.274829    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.619753    5.741911   12.306061    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052736    6.510511   14.633288    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.499171    9.023011   14.610584    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546222    6.520048   14.631627    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.954228    9.019337   14.613829    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.693616    0.005036   17.016120    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.943002    7.359378   16.958017    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863943    0.010602   16.973281    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.138911    7.351640   16.973746    ( 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 13:17:35  -194.931021  -1.30
iter:   2 13:19:30  -230.035795  -1.26  -1.75
iter:   3 13:21:26  -183.785209  -1.84  -1.49
iter:   4 13:23:21  -181.179148  -2.29  -2.10
iter:   5 13:25:18  -180.742856  -2.94  -2.29
iter:   6 13:32:51  -180.746097c -2.90  -2.36
iter:   7 13:35:17  -180.296213c -3.54  -2.36
iter:   8 13:38:00  -180.200955  -3.37  -2.62
iter:   9 13:40:35  -180.188638c -3.89  -2.84
iter:  10 13:43:11  -180.185380c -4.40  -2.93
iter:  11 13:45:47  -180.177126c -4.81  -2.99
iter:  12 13:48:25  -180.183572c -4.64  -3.06
iter:  13 13:50:58  -180.172971c -4.59  -3.08
iter:  14 13:53:34  -180.171732c -5.10  -3.23
iter:  15 13:56:14  -180.170954c -5.33  -3.36
iter:  16 13:58:53  -180.171836c -5.41  -3.42
iter:  17 14:01:08  -180.170102c -5.49  -3.45
iter:  18 14:03:41  -180.170469c -5.59  -3.50
iter:  19 14:06:11  -180.169156c -5.86  -3.60
iter:  20 14:08:49  -180.169333c -6.04  -3.68
iter:  21 14:11:28  -180.169096c -6.13  -3.78
iter:  22 14:14:06  -180.169684c -5.98  -3.87
iter:  23 14:16:44  -180.169006c -6.36  -3.89
iter:  24 14:19:20  -180.169417c -6.67  -4.00c
iter:  25 14:22:01  -180.169184c -6.95  -4.04c
iter:  26 14:24:37  -180.169382c -7.16  -4.11c
iter:  27 14:27:13  -180.169349c -6.94  -4.13c
iter:  28 14:29:53  -180.169542c -7.12  -4.23c
iter:  29 14:32:32  -180.169332c -7.20  -4.27c
iter:  30 14:35:15  -180.169543c -7.50c -4.29c

Converged after 30 iterations.

Dipole moment: (-30.542105, -0.144903, 0.032826) |e|*Ang

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

Kinetic:       -307.387515
Potential:      +41.469477
External:        +0.000000
XC:             +91.927857
Entropy (-ST):   -3.460694
Local:           -4.449015
--------------------------
Free energy:   -181.899889
Extrapolated:  -180.169543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49970    1.44968
  0   470     -0.48374    1.38382
  0   471     -0.47507    1.34625
  0   472     -0.46550    1.30347

  1   469     -0.45369    1.24893
  1   470     -0.43641    1.16630
  1   471     -0.43105    1.14012
  1   472     -0.40292    1.00044


Fermi level: -0.40284

No gap

Forces in eV/Ang:
  0 Pd   -0.07352    0.00852   -0.12844
  1 Pd   -0.03552   -0.00097   -0.09157
  2 Pd    0.03917   -0.03690   -0.11366
  3 Pd    0.03773   -0.01489   -0.11178
  4 Au    0.01699    0.10672   -0.02597
  5 Pd    0.00809    0.04814   -0.04881
  6 Au   -0.04330   -0.03375   -0.01926
  7 Au    0.01379    0.14393    0.01896
  8 Au   -0.00970   -0.05604   -0.03480
  9 Pd    0.11158    0.03924    0.11694
 10 Pd   -0.00253   -0.05158    0.05272
 11 Pd    0.01221    0.01973    0.09420
 12 Pd    0.04197   -0.00711   -0.06527
 13 Pd    0.05996    0.06435   -0.05887
 14 Pd    0.05440    0.06917    0.02904
 15 Pd    0.00158    0.06432   -0.13747
 16 Pd    0.00473   -0.00999   -0.05650
 17 Pd    0.00596    0.02730    0.00195
 18 Pd    0.01487   -0.02437   -0.03321
 19 Pd   -0.00922   -0.14059   -0.14618
 20 Pd   -0.02182   -0.01442    0.01923
 21 Pd   -0.07127   -0.16166   -0.03620
 22 Pd    0.10386    0.06974    0.03252
 23 Au   -0.03059   -0.06670    0.15683
 24 Pd   -0.08928   -0.01991    0.07720
 25 Pd    0.00594   -0.11358   -0.03765
 26 Au    0.09584    0.03672    0.18124
 27 Au   -0.03529   -0.04350    0.21146
 28 Pd    0.01692   -0.03770    0.02036
 29 Au    0.05871   -0.02317    0.29803
 30 Pd    0.02253   -0.02979   -0.00148
 31 Pd    0.05100    0.01072   -0.07810
 32 Pd    0.03456   -0.00150   -0.05195
 33 Pd   -0.00457   -0.00069   -0.02829
 34 Pd   -0.03057   -0.00727   -0.06984
 35 Au    0.09870   -0.00453   -0.02930
 36 Pd   -0.06483    0.01091   -0.04259
 37 Pd   -0.06280    0.03840   -0.00635
 38 Pd    0.03621   -0.01110   -0.06228
 39 Pd   -0.00411    0.07925   -0.04398
 40 Pd   -0.09724   -0.00127   -0.02371
 41 Pd    0.00200    0.00113    0.02767
 42 Pd   -0.00596   -0.04351   -0.07541
 43 Pd   -0.04174    0.00657    0.00265
 44 Pd   -0.05132    0.07888    0.10177
 45 Pd   -0.04609   -0.03294    0.09150
 46 Pd   -0.04876    0.06242    0.00668
 47 Pd   -0.00330   -0.02532    0.00992
 48 Pd   -0.02079   -0.02337   -0.03181
 49 Pd   -0.00207    0.04305   -0.04635
 50 Pd    0.00847   -0.00411   -0.06308
 51 Pd    0.00714   -0.03461   -0.09608
 52 Pd   -0.03086    0.06810   -0.04161
 53 Pd    0.05687   -0.07026   -0.06782
 54 Pd   -0.04293    0.04963   -0.02096
 55 Au   -0.02737    0.08140    0.00089
 56 Au   -0.18461   -0.02621    0.07533
 57 Pd    0.04965   -0.00253   -0.05195
 58 Au    0.17456   -0.05184    0.03341
 59 Au   -0.04613   -0.00535    0.24382
 60 Pd   -0.06643    0.00574   -0.02732
 61 Pd    0.02516    0.03929    0.05485
 62 Pd    0.01999   -0.03335    0.01425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683906   -0.003024    9.979777    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115718    2.457142    9.952397    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554288   -0.011264    9.980617    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965547    2.447808    9.964067    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.406957    3.285852   12.313794    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984760    0.795760   12.280306    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.548154    3.310181   12.285559    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110896    0.782977   12.293713    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.540007    1.671209   14.650036    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.988916    4.120891   14.698708    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.401254    1.679111   14.635090    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800125    4.095784   14.677618    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228275    4.912157   16.918833    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815371    2.475579   16.920548    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.971859    2.494240   16.948006    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540151    4.933671    9.974383    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961199    7.368743   10.003988    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380792    4.930634    9.992164    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797216    7.363039   10.004414    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214896    8.155678   12.280547    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.810389    5.744931   12.312245    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367297    8.164256   12.273602    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961841    5.769501   12.311277    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.388119    6.491932   14.691959    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.784550    8.980325   14.619791    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.197492    6.515245   14.623921    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.617644    8.991729   14.603763    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.397810    0.013156   17.071137    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.621131    7.333549   16.980170    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.531664   -0.013105   17.081101    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.809676    7.350835   16.946951    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.383725   -0.000227   10.000486    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809536    2.454460    9.988609    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865837    0.001431   10.009327    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.268805    2.454575    9.983949    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.672357    3.297805   12.309817    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.246006    0.813436   12.300593    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209675    3.277988   12.317376    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.812017    0.813001   12.295300    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.211837    1.682126   14.621790    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.601626    4.083839   14.640702    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.678835    1.665821   14.646271    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122062    4.104591   14.656427    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.526932    4.914844   16.928384    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.107464    2.500258   16.970269    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694149    4.902019   16.963143    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.265207    2.484125   16.941917    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213981    4.912342   10.005961    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.630391    7.367944   10.007574    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.699670    4.931326    9.987808    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121973    7.369292   10.003860    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.541222    8.180381   12.271898    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.125935    5.770098   12.298208    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.059334    8.182488   12.261377    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.612971    5.748662   12.302205    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.049664    6.513996   14.633338    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.481954    9.021748   14.616022    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552754    6.515270   14.625429    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.973527    9.014652   14.614933    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.687180    0.005113   17.052844    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.933312    7.358297   16.955929    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.866700    0.016524   16.982636    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.143625    7.345050   16.978538    ( 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 14:39:00  -182.395817  -2.09
iter:   2 14:41:36  -181.589574  -2.31  -2.15
iter:   3 14:44:10  -183.388829  -2.59  -2.26
iter:   4 14:46:46  -180.336536  -3.11  -2.07
iter:   5 14:49:22  -180.265952  -3.85  -2.77
iter:   6 14:51:59  -180.240113c -4.04  -2.91
iter:   7 14:54:33  -180.232980c -4.43  -3.03
iter:   8 14:57:08  -180.227330c -4.49  -3.14
iter:   9 14:59:43  -180.225638c -4.87  -3.27
iter:  10 15:02:19  -180.227904c -5.34  -3.33
iter:  11 15:04:55  -180.224248c -5.53  -3.34
iter:  12 15:07:31  -180.223732c -5.46  -3.48
iter:  13 15:10:05  -180.223816c -5.49  -3.61
iter:  14 15:12:39  -180.223521c -5.94  -3.70
iter:  15 15:15:15  -180.223033c -6.26  -3.80
iter:  16 15:17:53  -180.225398c -6.07  -3.83
iter:  17 15:20:31  -180.223008c -6.18  -3.63
iter:  18 15:23:11  -180.222914c -6.48  -3.99
iter:  19 15:25:47  -180.222951c -6.77  -4.09c
iter:  20 15:28:26  -180.222941c -6.72  -4.14c
iter:  21 15:31:07  -180.222848c -6.81  -4.23c
iter:  22 15:33:44  -180.223553c -6.72  -4.31c
iter:  23 15:36:22  -180.222961c -7.03  -4.05c
iter:  24 15:39:03  -180.222988c -7.57c -4.44c

Converged after 24 iterations.

Dipole moment: (-28.470830, 0.054794, 0.023467) |e|*Ang

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

Kinetic:       -314.360869
Potential:      +47.267562
External:        +0.000000
XC:             +93.136881
Entropy (-ST):   -3.464309
Local:           -4.534409
--------------------------
Free energy:   -181.955143
Extrapolated:  -180.222988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50268    1.44381
  0   470     -0.48618    1.37518
  0   471     -0.47815    1.34017
  0   472     -0.46869    1.29771

  1   469     -0.45622    1.23990
  1   470     -0.43986    1.16145
  1   471     -0.43585    1.14186
  1   472     -0.40869    1.00698


Fermi level: -0.40729

No gap

Forces in eV/Ang:
  0 Pd   -0.00961    0.00880   -0.04656
  1 Pd   -0.01562   -0.00096   -0.04752
  2 Pd   -0.00725   -0.00223   -0.06459
  3 Pd    0.01578    0.01938   -0.04791
  4 Au   -0.07491    0.01610    0.00871
  5 Pd   -0.01407    0.02110    0.00991
  6 Au    0.05716    0.03699   -0.03982
  7 Au   -0.01588   -0.03084   -0.03016
  8 Au    0.01253   -0.09941    0.06595
  9 Pd    0.01973   -0.07528    0.00443
 10 Pd   -0.04323   -0.08113    0.02221
 11 Pd   -0.04722   -0.00482   -0.00408
 12 Pd    0.01580    0.02795    0.05426
 13 Pd    0.00196    0.00258    0.02688
 14 Pd    0.01889   -0.00676    0.03273
 15 Pd    0.01129    0.00657   -0.05976
 16 Pd    0.00778   -0.00696   -0.11595
 17 Pd   -0.00372    0.00176   -0.01775
 18 Pd   -0.01010   -0.00766   -0.08647
 19 Pd   -0.01507    0.06995    0.03720
 20 Pd   -0.04377   -0.03474    0.04324
 21 Pd    0.02967    0.01430    0.02172
 22 Pd    0.02169   -0.07382    0.02296
 23 Au    0.02245    0.02960    0.08262
 24 Pd    0.05962    0.01870    0.07623
 25 Pd    0.02568    0.06148   -0.03262
 26 Au   -0.07305    0.04274    0.10193
 27 Au   -0.01233   -0.01783    0.12148
 28 Pd    0.02898    0.00303    0.00850
 29 Au    0.01092    0.03517    0.12545
 30 Pd    0.01722    0.01588    0.03108
 31 Pd    0.03522    0.00275   -0.08912
 32 Pd    0.00279    0.01546   -0.05086
 33 Pd   -0.00624   -0.00998   -0.09122
 34 Pd    0.00661    0.01598   -0.03718
 35 Au    0.00798    0.00866   -0.04447
 36 Pd    0.04957    0.00527   -0.00327
 37 Pd    0.00594    0.04491   -0.03212
 38 Pd   -0.03707   -0.00227    0.00801
 39 Pd   -0.00014   -0.11608   -0.03738
 40 Pd    0.05476    0.02886   -0.08611
 41 Pd    0.02328   -0.04480    0.05114
 42 Pd   -0.02037   -0.01200   -0.07350
 43 Pd   -0.03562    0.00632    0.03743
 44 Pd   -0.00415   -0.02969    0.05165
 45 Pd   -0.02177    0.00907    0.03813
 46 Pd   -0.00237   -0.00328    0.03455
 47 Pd   -0.00189   -0.02869   -0.01845
 48 Pd    0.00724   -0.01769   -0.10289
 49 Pd   -0.00320    0.00694   -0.03530
 50 Pd    0.00215    0.00456   -0.12852
 51 Pd   -0.00117    0.02626    0.05273
 52 Pd    0.00472   -0.03894   -0.02139
 53 Pd   -0.01063    0.02049    0.03077
 54 Pd    0.02885   -0.04735   -0.00337
 55 Au   -0.00084    0.01025    0.02445
 56 Au    0.04615    0.00356    0.07318
 57 Pd   -0.03028    0.07594   -0.05700
 58 Au   -0.05247    0.00987    0.03462
 59 Au    0.01905    0.00978    0.12921
 60 Pd   -0.03676    0.03321    0.01297
 61 Pd   -0.00740    0.01541   -0.03338
 62 Pd   -0.02315    0.00745   -0.01558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679051   -0.001934    9.968694    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112357    2.456984    9.940548    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555779   -0.013544    9.968016    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969116    2.448872    9.952301    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.400969    3.291949   12.313710    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.985230    0.798189   12.277269    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.553846    3.315632   12.278164    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.108832    0.781776   12.289281    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.541136    1.660174   14.657581    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.997048    4.115309   14.707667    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.397856    1.670877   14.639520    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795386    4.095907   14.683371    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232436    4.914952   16.920677    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818953    2.479307   16.919579    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.976786    2.498349   16.952576    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541527    4.937906    9.961103    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.962436    7.367372    9.989028    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380805    4.932858    9.989646    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796634    7.360709    9.993658    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212855    8.156519   12.277384    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.805611    5.741218   12.317547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367611    8.158582   12.271883    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968062    5.765833   12.314628    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.390418    6.488856   14.710785    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787596    8.979722   14.630196    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.199441    6.515871   14.618226    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.611368    8.996590   14.619519    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.396623    0.010552   17.100593    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.624168    7.329954   16.983890    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.534335   -0.010751   17.114622    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.813357    7.350183   16.950228    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.389936    0.000435    9.987640    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.811953    2.455985    9.980220    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865041    0.000360    9.998530    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.267516    2.455973    9.976208    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.674527    3.300125   12.303230    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.246921    0.814015   12.297655    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207882    3.284550   12.313507    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.810078    0.811941   12.292630    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.211473    1.674490   14.615186    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.602428    4.086298   14.630489    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.679955    1.662619   14.653958    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119590    4.102367   14.647011    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.520537    4.915799   16.931244    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.104316    2.502475   16.981008    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.689529    4.901070   16.971487    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.262022    2.487706   16.945520    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213591    4.908023   10.004587    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.630299    7.364833    9.995196    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.699052    4.934725    9.981342    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.122570    7.369482    9.987225    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.541426    8.181481   12.271609    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.125778    5.770426   12.293056    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.060510    8.181869   12.258786    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.613410    5.745915   12.300097    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.048457    6.515216   14.636157    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.481788    9.022063   14.625753    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551843    6.521303   14.616553    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.974414    9.014338   14.618741    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.686769    0.006412   17.083011    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.925097    7.361351   16.956876    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.866834    0.020765   16.982874    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.143202    7.342907   16.979170    ( 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 15:43:05  -181.042252  -2.53
iter:   2 15:45:46  -180.553183  -2.66  -2.34
iter:   3 15:48:24  -180.983393  -3.33  -2.62
iter:   4 15:51:06  -180.271871  -3.77  -2.36
iter:   5 15:53:46  -180.262423  -4.43  -3.07
iter:   6 15:56:28  -180.256482c -4.55  -3.19
iter:   7 15:59:14  -180.255484c -4.96  -3.33
iter:   8 16:01:55  -180.254165c -5.21  -3.43
iter:   9 16:04:37  -180.254564c -5.74  -3.53
iter:  10 16:07:23  -180.253864c -5.46  -3.58
iter:  11 16:10:02  -180.256358c -5.67  -3.68
iter:  12 16:12:49  -180.253510c -5.93  -3.59
iter:  13 16:15:35  -180.253269c -6.44  -3.93
iter:  14 16:18:17  -180.252790c -6.45  -4.02c
iter:  15 16:21:03  -180.252994c -6.62  -4.09c
iter:  16 16:23:44  -180.252607c -6.69  -4.20c
iter:  17 16:26:29  -180.252928c -6.90  -4.27c
iter:  18 16:29:11  -180.252614c -7.11  -4.18c
iter:  19 16:31:53  -180.252676c -7.45c -4.37c

Converged after 19 iterations.

Dipole moment: (-28.949230, -0.106200, 0.020718) |e|*Ang

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

Kinetic:       -321.916073
Potential:      +53.600127
External:        +0.000000
XC:             +94.367082
Entropy (-ST):   -3.456976
Local:           -4.575324
--------------------------
Free energy:   -181.981164
Extrapolated:  -180.252676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50603    1.44122
  0   470     -0.49041    1.37623
  0   471     -0.48158    1.33771
  0   472     -0.47261    1.29737

  1   469     -0.45963    1.23715
  1   470     -0.44282    1.15638
  1   471     -0.44011    1.14316
  1   472     -0.41123    0.99976


Fermi level: -0.41128

No gap

Forces in eV/Ang:
  0 Pd    0.01620    0.00056   -0.00071
  1 Pd    0.01122   -0.00147   -0.00899
  2 Pd   -0.01127    0.01259   -0.00733
  3 Pd   -0.00122    0.00987   -0.01268
  4 Au   -0.00894   -0.08544    0.00159
  5 Pd   -0.03096   -0.01192   -0.00096
  6 Au   -0.00153   -0.03220   -0.01206
  7 Au    0.00752   -0.01726   -0.02244
  8 Au   -0.03418    0.00190    0.04326
  9 Pd   -0.08303   -0.06011   -0.01611
 10 Pd   -0.01408   -0.07215    0.01255
 11 Pd    0.00403   -0.04828   -0.02914
 12 Pd    0.00820    0.01901    0.03838
 13 Pd   -0.01664   -0.03370    0.02712
 14 Pd   -0.00672   -0.02985    0.03296
 15 Pd    0.00594   -0.01652   -0.01836
 16 Pd    0.00038    0.00442   -0.04432
 17 Pd   -0.00387   -0.01068   -0.02240
 18 Pd   -0.00214    0.00596   -0.03601
 19 Pd    0.01330    0.08512    0.03633
 20 Pd   -0.01798    0.02074    0.01946
 21 Pd    0.03400    0.04804    0.02787
 22 Pd   -0.02628   -0.01424    0.00341
 23 Au   -0.00999    0.05685    0.00726
 24 Pd    0.01500    0.03902    0.07401
 25 Pd    0.01974    0.07818   -0.00845
 26 Au   -0.01081   -0.00061    0.04034
 27 Au    0.00952    0.00459    0.05089
 28 Pd    0.01195    0.03508    0.01265
 29 Au   -0.01207    0.03134    0.05625
 30 Pd    0.02455    0.05714    0.04611
 31 Pd   -0.00246    0.00264   -0.03074
 32 Pd   -0.01998    0.01077   -0.00828
 33 Pd    0.00357   -0.00629   -0.04472
 34 Pd    0.01789    0.00564   -0.01915
 35 Au    0.01561   -0.05177   -0.03637
 36 Pd    0.05230    0.00140   -0.00797
 37 Pd   -0.00509   -0.02647   -0.01443
 38 Pd   -0.04195    0.01547    0.00356
 39 Pd    0.00459   -0.05140   -0.02603
 40 Pd    0.04819   -0.01954   -0.02845
 41 Pd    0.02973   -0.04708    0.03947
 42 Pd    0.02925   -0.02538   -0.01240
 43 Pd   -0.03834    0.00101   -0.01110
 44 Pd    0.02005   -0.03792   -0.00503
 45 Pd    0.01160    0.00162   -0.01540
 46 Pd    0.01218   -0.02130   -0.00511
 47 Pd   -0.00590   -0.00014   -0.02452
 48 Pd    0.00363    0.00514   -0.04487
 49 Pd    0.00774   -0.00977   -0.03319
 50 Pd    0.00457    0.00860   -0.05919
 51 Pd    0.00363    0.02369    0.00569
 52 Pd    0.02240   -0.02064   -0.03813
 53 Pd   -0.04420    0.04410    0.04081
 54 Pd    0.03271    0.00923   -0.02721
 55 Au    0.01280    0.01466   -0.00256
 56 Au   -0.00998    0.00780    0.03131
 57 Pd   -0.02134    0.00434   -0.02268
 58 Au    0.00540    0.02076    0.02739
 59 Au    0.02504   -0.00224    0.02847
 60 Pd   -0.02316    0.04264    0.02769
 61 Pd   -0.01454    0.01161   -0.02252
 62 Pd   -0.02625    0.01738   -0.00633

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.678291   -0.001434    9.962787    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112191    2.456715    9.933370    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555557   -0.013302    9.960966    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970774    2.450166    9.944534    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398612    3.284013   12.313453    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.981721    0.797673   12.274817    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.554919    3.313019   12.273357    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.109243    0.780631   12.284718    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.536687    1.656639   14.665613    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.990514    4.106370   14.711187    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395225    1.658332   14.643462    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794691    4.089666   14.683397    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235739    4.918277   16.924965    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819058    2.477180   16.921567    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.978483    2.497256   16.958918    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542802    4.938294    9.951866    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.962996    7.367332    9.977453    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380431    4.932790    9.985692    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796403    7.360258    9.984910    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213883    8.165647   12.278494    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801555    5.742836   12.322095    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.371090    8.160414   12.273858    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968088    5.764395   12.316557    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.389498    6.493588   14.721111    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789049    8.984042   14.644527    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.202549    6.524361   14.614531    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.609099    8.998293   14.632270    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.397351    0.009911   17.122119    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.626806    7.332374   16.987603    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.534293   -0.006306   17.139654    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.818442    7.356955   16.957471    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.392453    0.001163    9.978197    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.810747    2.457864    9.975450    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865225   -0.000823    9.988739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.268832    2.457027    9.969809    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.678345    3.294089   12.295618    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.252721    0.814460   12.294714    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205574    3.283628   12.310226    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.804565    0.813443   12.290958    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.211870    1.667013   14.608675    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.607231    4.084194   14.623133    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.683999    1.655667   14.662409    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122723    4.097689   14.641572    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.512431    4.916341   16.930305    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.105042    2.499932   16.985609    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.688809    4.900273   16.973639    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.261622    2.487339   16.945922    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.212598    4.906210   10.001060    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.630392    7.364121    9.984800    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.699836    4.935405    9.973856    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.123528    7.370604    9.972988    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.542119    8.184348   12.270070    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.128394    5.769365   12.285276    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.055839    8.186467   12.261561    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.617007    5.747311   12.295152    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.049356    6.518187   14.636709    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.477738    9.023019   14.633955    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.549621    6.523130   14.609718    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.978348    9.016350   14.623876    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.689095    0.006522   17.101890    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.917897    7.367988   16.960627    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865309    0.024569   16.981257    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.140174    7.343634   16.979196    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:35:55  -180.943003  -2.64
iter:   2 16:38:46  -180.663921  -2.76  -2.39
iter:   3 16:41:28  -180.923922c -3.30  -2.60
iter:   4 16:44:08  -180.301272  -3.75  -2.36
iter:   5 16:46:52  -180.279405  -4.64  -2.97
iter:   6 16:49:32  -180.273211c -4.65  -3.20
iter:   7 16:52:06  -180.271575c -5.00  -3.36
iter:   8 16:54:40  -180.270277c -5.25  -3.47
iter:   9 16:57:14  -180.270223c -5.87  -3.58
iter:  10 16:59:54  -180.271821c -5.53  -3.62
iter:  11 17:02:35  -180.269820c -5.71  -3.63
iter:  12 17:05:13  -180.269538c -6.12  -3.69
iter:  13 17:07:55  -180.269598c -6.52  -3.95
iter:  14 17:10:36  -180.269189c -6.59  -4.02c
iter:  15 17:13:18  -180.269177c -6.55  -4.10c
iter:  16 17:16:00  -180.269173c -6.81  -4.23c
iter:  17 17:18:42  -180.268978c -7.12  -4.28c
iter:  18 17:21:26  -180.269098c -7.15  -4.38c
iter:  19 17:24:11  -180.269101c -7.36  -4.44c
iter:  20 17:26:49  -180.269008c -7.38  -4.50c
iter:  21 17:29:30  -180.269054c -7.60c -4.71c

Converged after 21 iterations.

Dipole moment: (-29.651815, -0.404978, 0.019398) |e|*Ang

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

Kinetic:       -325.572239
Potential:      +56.523826
External:        +0.000000
XC:             +95.087016
Entropy (-ST):   -3.450079
Local:           -4.582617
--------------------------
Free energy:   -181.994093
Extrapolated:  -180.269054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50891    1.44274
  0   470     -0.49380    1.38002
  0   471     -0.48450    1.33954
  0   472     -0.47620    1.30233

  1   469     -0.46194    1.23626
  1   470     -0.44496    1.15463
  1   471     -0.44257    1.14298
  1   472     -0.41173    0.98974


Fermi level: -0.41378

No gap

Forces in eV/Ang:
  0 Pd    0.01996   -0.00828    0.00468
  1 Pd    0.02091    0.00165   -0.01080
  2 Pd   -0.00510    0.01162   -0.00539
  3 Pd   -0.00914    0.00460    0.00005
  4 Au   -0.00789   -0.02876    0.00646
  5 Pd   -0.02936   -0.01593    0.01011
  6 Au    0.00451   -0.02451   -0.02302
  7 Au    0.01291   -0.01590    0.01131
  8 Au    0.00179   -0.00965    0.01373
  9 Pd   -0.02226   -0.00082   -0.04194
 10 Pd   -0.02261   -0.00585    0.01638
 11 Pd    0.00342   -0.00315   -0.02459
 12 Pd    0.00302    0.01363   -0.02476
 13 Pd   -0.01562   -0.02813    0.00749
 14 Pd   -0.01297   -0.03868    0.03709
 15 Pd    0.00696   -0.01865    0.00577
 16 Pd    0.00027    0.00437    0.00810
 17 Pd   -0.00351   -0.00935    0.01244
 18 Pd    0.00107    0.00532    0.01188
 19 Pd    0.00664    0.02536    0.01487
 20 Pd    0.00545    0.01120   -0.00840
 21 Pd    0.01762    0.03108    0.00723
 22 Pd   -0.01262   -0.01380   -0.02566
 23 Au   -0.00439   -0.02113   -0.00903
 24 Pd    0.01513    0.03095    0.02757
 25 Pd   -0.01030    0.00929    0.02387
 26 Au   -0.01193    0.01214    0.01883
 27 Au   -0.00299    0.00726    0.02790
 28 Pd    0.00402    0.03723    0.02089
 29 Au    0.01198    0.02562    0.03953
 30 Pd    0.01745    0.03558    0.04251
 31 Pd   -0.01553   -0.00543   -0.00494
 32 Pd   -0.01152   -0.00056   -0.00137
 33 Pd    0.00172    0.00459   -0.01168
 34 Pd    0.00543    0.00009   -0.01095
 35 Au   -0.01347   -0.01382   -0.01382
 36 Pd    0.00773   -0.01336   -0.01261
 37 Pd    0.01986   -0.01644   -0.02075
 38 Pd    0.00398   -0.02279   -0.01369
 39 Pd    0.00852   -0.00378   -0.00054
 40 Pd    0.02065   -0.00906    0.00589
 41 Pd    0.00659   -0.01069    0.00119
 42 Pd   -0.01348    0.01078    0.00696
 43 Pd   -0.01994    0.00719   -0.02444
 44 Pd    0.01247   -0.02262    0.01135
 45 Pd    0.00947   -0.00115   -0.05272
 46 Pd    0.01275   -0.01768   -0.02161
 47 Pd   -0.00564    0.01730   -0.00417
 48 Pd    0.00903    0.01587   -0.00756
 49 Pd    0.00805   -0.01168   -0.02300
 50 Pd   -0.00484    0.01382   -0.00682
 51 Pd   -0.00685    0.02509   -0.01383
 52 Pd   -0.00337   -0.00338   -0.03835
 53 Pd   -0.00770    0.01679   -0.00562
 54 Pd    0.01560    0.00220   -0.02969
 55 Au    0.01525   -0.03196   -0.01890
 56 Au    0.02822   -0.01137   -0.00980
 57 Pd   -0.00474   -0.00044    0.01444
 58 Au   -0.03127    0.00476    0.00584
 59 Au   -0.00047    0.00161    0.01737
 60 Pd   -0.00859    0.03062    0.01541
 61 Pd   -0.00090    0.00299   -0.00499
 62 Pd   -0.02494    0.02048   -0.00035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679918   -0.002240    9.959655    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114492    2.456829    9.927898    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555123   -0.012032    9.956015    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970629    2.451267    9.940202    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.396228    3.278510   12.314088    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976522    0.795874   12.274862    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.556128    3.308963   12.267835    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.111077    0.778914   12.284463    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.535435    1.652702   14.670690    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.986551    4.102861   14.708034    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390850    1.652060   14.647783    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794564    4.087211   14.681034    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237893    4.921504   16.922884    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817600    2.473281   16.922895    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.978036    2.492292   16.966780    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544328    4.936605    9.947494    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.963360    7.367741    9.972878    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379852    4.931817    9.985835    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796508    7.360494    9.982346    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214910    8.171560   12.279811    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800311    5.744488   12.323115    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.374316    8.163864   12.275248    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.967552    5.762036   12.314218    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.388572    6.491776   14.725955    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.791368    8.989661   14.654684    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.202458    6.528004   14.615807    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.606749    9.001240   14.641833    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.396827    0.010157   17.137037    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.628668    7.337841   16.992140    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.536535   -0.001166   17.158250    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.823026    7.363973   16.966086    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.392047    0.000797    9.972635    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809151    2.458569    9.972574    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865423   -0.000706    9.982604    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.269759    2.457488    9.965015    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.678683    3.290243   12.290346    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.255545    0.812914   12.291483    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.206962    3.281873   12.305867    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.803222    0.810691   12.287931    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.213123    1.663629   14.605520    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.611259    4.082462   14.620332    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.686460    1.651465   14.666317    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121701    4.097065   14.639298    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.506102    4.917638   16.926950    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.106435    2.496546   16.990292    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.689181    4.899580   16.968438    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.262687    2.485435   16.943479    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211429    4.907419    9.999197    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.631532    7.365639    9.978862    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701147    4.934572    9.967286    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.123298    7.372883    9.965262    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.541479    8.188683   12.267123    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.128622    5.768906   12.276661    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053611    8.189887   12.261221    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.620205    5.748126   12.289092    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.051485    6.515528   14.634566    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.479030    9.021634   14.636812    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.548401    6.524301   14.608245    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.976545    9.017341   14.627034    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.689546    0.006852   17.114752    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.913149    7.374811   16.963938    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864823    0.026876   16.980304    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.135749    7.346352   16.979242    ( 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 17:33:26  -180.622167  -2.93
iter:   2 17:36:02  -180.633368  -2.97  -2.54
iter:   3 17:38:41  -180.871658c -3.37  -2.55
iter:   4 17:41:21  -180.285476  -3.97  -2.41
iter:   5 17:43:59  -180.280265  -4.64  -3.22
iter:   6 17:46:34  -180.275799c -4.92  -3.33
iter:   7 17:49:12  -180.274838c -5.19  -3.49
iter:   8 17:51:49  -180.274222c -5.58  -3.59
iter:   9 17:54:26  -180.273635c -5.98  -3.70
iter:  10 17:57:05  -180.275046c -6.14  -3.77
iter:  11 17:59:42  -180.273830c -5.91  -3.69
iter:  12 18:02:21  -180.273680c -6.36  -3.98
iter:  13 18:05:02  -180.273705c -6.67  -4.03c
iter:  14 18:07:37  -180.273621c -6.99  -4.13c
iter:  15 18:10:21  -180.273498c -6.87  -4.13c
iter:  16 18:12:50  -180.274151c -6.72  -4.18c
iter:  17 18:15:28  -180.273456c -6.80  -4.07c
iter:  18 18:18:07  -180.273472c -7.27  -4.42c
iter:  19 18:20:44  -180.273495c -7.67c -4.53c

Converged after 19 iterations.

Dipole moment: (-30.713413, -0.865120, 0.017924) |e|*Ang

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

Kinetic:       -328.856870
Potential:      +59.306435
External:        +0.000000
XC:             +95.592426
Entropy (-ST):   -3.448935
Local:           -4.591017
--------------------------
Free energy:   -181.997962
Extrapolated:  -180.273495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51106    1.44457
  0   470     -0.49636    1.38370
  0   471     -0.48650    1.34087
  0   472     -0.47911    1.30784

  1   469     -0.46435    1.23960
  1   470     -0.44634    1.15310
  1   471     -0.44413    1.14229
  1   472     -0.41222    0.98371


Fermi level: -0.41548

No gap

Forces in eV/Ang:
  0 Pd    0.01786   -0.00776    0.01108
  1 Pd    0.01084   -0.00632   -0.01106
  2 Pd   -0.00290    0.00381    0.00073
  3 Pd    0.00142   -0.00733   -0.00308
  4 Au    0.02818   -0.00843    0.01021
  5 Pd    0.00282   -0.02130    0.00858
  6 Au   -0.02269   -0.00508    0.01256
  7 Au   -0.00527    0.00154    0.01199
  8 Au    0.00229    0.03674    0.00677
  9 Pd   -0.01219    0.00259   -0.02616
 10 Pd    0.00815    0.02208    0.01194
 11 Pd    0.01366   -0.00439   -0.02023
 12 Pd   -0.00227   -0.00437   -0.03794
 13 Pd   -0.00118   -0.00141   -0.01125
 14 Pd   -0.01219   -0.00073    0.00976
 15 Pd    0.00518   -0.00039    0.00533
 16 Pd    0.00305    0.00174    0.03541
 17 Pd    0.00562   -0.00178    0.01773
 18 Pd    0.00393    0.00164    0.03152
 19 Pd    0.01053   -0.02922    0.01173
 20 Pd    0.01989    0.00297   -0.00651
 21 Pd   -0.00618   -0.00380    0.01578
 22 Pd   -0.00905    0.01713   -0.01707
 23 Au    0.00480   -0.00505   -0.00513
 24 Pd   -0.02140   -0.00990    0.02179
 25 Pd   -0.00785   -0.01433    0.01177
 26 Au    0.02549   -0.02792   -0.00247
 27 Au    0.01440    0.00606    0.00053
 28 Pd    0.00160    0.01098    0.01139
 29 Au   -0.00135    0.00703    0.01859
 30 Pd    0.00093    0.01844    0.01245
 31 Pd   -0.02002    0.00127    0.01436
 32 Pd   -0.00517   -0.00158    0.00702
 33 Pd    0.00464    0.01072    0.00150
 34 Pd   -0.00293   -0.00381   -0.01128
 35 Au   -0.00594    0.00399    0.00906
 36 Pd   -0.00692   -0.01446   -0.00726
 37 Pd    0.00516   -0.00560   -0.00476
 38 Pd    0.00862   -0.01314   -0.00506
 39 Pd   -0.00920    0.03182   -0.00429
 40 Pd   -0.01874   -0.00678   -0.00934
 41 Pd   -0.00540    0.00596   -0.01745
 42 Pd    0.00310   -0.01447   -0.01905
 43 Pd    0.00417    0.00507   -0.02163
 44 Pd    0.00306    0.00406    0.00552
 45 Pd   -0.00451   -0.00327   -0.03293
 46 Pd   -0.00133    0.00176   -0.01849
 47 Pd   -0.00493    0.02074    0.00247
 48 Pd    0.00015    0.01285    0.01490
 49 Pd    0.00144   -0.00589   -0.01754
 50 Pd   -0.00133    0.00693    0.01920
 51 Pd    0.00235   -0.00930   -0.01750
 52 Pd    0.00116    0.00451   -0.02069
 53 Pd    0.00111   -0.00347   -0.00314
 54 Pd   -0.00982    0.00622   -0.00946
 55 Au   -0.01824    0.00531   -0.03815
 56 Au   -0.01209   -0.00451   -0.02824
 57 Pd    0.01378   -0.01259   -0.00101
 58 Au    0.01173   -0.01424   -0.01464
 59 Au   -0.00488   -0.00117   -0.00817
 60 Pd    0.00185    0.00653    0.00797
 61 Pd   -0.00356    0.00489    0.01336
 62 Pd   -0.01349    0.01103    0.01072

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.649    50.649   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    259.293   259.293   1.1% |
Hamiltonian:                                30.097     0.137   0.0% |
 Atomic:                                     4.121     2.770   0.0% |
  XC Correction:                             1.351     1.351   0.0% |
 Calculate atomic Hamiltonians:             19.909    19.909   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.858     5.858   0.0% |
LCAO initialization:                       185.738     0.379   0.0% |
 LCAO eigensolver:                           8.277     0.003   0.0% |
  Calculate projections:                     0.098     0.098   0.0% |
  DenseAtomicCorrection:                     0.095     0.095   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           0.901     0.901   0.0% |
  Potential matrix:                          7.084     7.084   0.0% |
  Sum over cells:                            0.076     0.076   0.0% |
 LCAO to grid:                             175.069   175.069   0.8% |
 Set positions (LCAO WFS):                   2.014     0.463   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.140     1.140   0.0% |
  ST tci:                                    0.333     0.333   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.820     0.820   0.0% |
Redistribute:                                0.078     0.078   0.0% |
SCF-cycle:                               22450.836  1036.173   4.5% |-|
 Davidson:                               19192.998  3712.104  16.1% |-----|
  Apply H:                                1479.453  1450.864   6.3% |--|
   HMM T:                                   28.589    28.589   0.1% |
  Subspace diag:                          3217.367     0.047   0.0% |
   calc_h_matrix:                         2198.901   770.816   3.3% ||
    Apply H:                              1428.085  1399.418   6.1% |-|
     HMM T:                                 28.667    28.667   0.1% |
   diagonalize:                            170.171   170.171   0.7% |
   rotate_psi:                             848.248   848.248   3.7% ||
  calc. matrices:                         6406.107  3461.129  15.0% |-----|
   Apply H:                               2944.978  2886.311  12.5% |----|
    HMM T:                                  58.666    58.666   0.3% |
  diagonalize:                            2579.199  2579.199  11.2% |---|
  rotate_psi:                             1798.768  1798.768   7.8% |--|
 Density:                                 1432.262     0.010   0.0% |
  Atomic density matrices:                   3.582     3.582   0.0% |
  Mix:                                     574.692   574.692   2.5% ||
  Multipole moments:                         0.174     0.174   0.0% |
  Pseudo density:                          853.803   853.793   3.7% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              720.168     2.941   0.0% |
  Atomic:                                  125.242    94.307   0.4% |
   XC Correction:                           30.935    30.935   0.1% |
  Calculate atomic Hamiltonians:           445.940   445.940   1.9% ||
  Communicate:                               0.265     0.265   0.0% |
  Poisson:                                   1.500     1.500   0.0% |
  XC 3D grid:                              144.280   144.280   0.6% |
 Orthonormalize:                            69.236     0.003   0.0% |
  calc_s_matrix:                            11.902    11.902   0.1% |
  inverse-cholesky:                          1.358     1.358   0.0% |
  projections:                              38.298    38.298   0.2% |
  rotate_psi_s:                             17.674    17.674   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      86.899    86.899   0.4% |
-------------------------------------------------------------------
Total:                                             23064.411 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 18:21:23 2023
