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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 18:02:22 2023
Arch:   x86_64
Pid:    83916
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: -13335619.218556

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: 252.39 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:10:16  -242.203373
iter:   2 18:13:00  -227.713179  -1.29  -1.20
iter:   3 18:15:43  -240.450836  -1.39  -1.26
iter:   4 18:18:29  -213.153802  -1.26  -1.23
iter:   5 18:21:19  -202.664488  -0.66  -1.36
iter:   6 18:24:13  -195.333405  -1.79  -1.71
iter:   7 18:27:10  -190.381449  -2.08  -1.79
iter:   8 18:30:07  -188.159054  -2.23  -1.84
iter:   9 18:32:56  -190.016147  -2.16  -1.94
iter:  10 18:35:46  -186.941172  -2.33  -1.98
iter:  11 18:38:35  -186.770729  -3.17  -2.13
iter:  12 18:41:37  -186.637137c -3.22  -2.16
iter:  13 18:44:54  -186.483142c -3.09  -2.23
iter:  14 18:47:46  -186.354748c -2.99  -2.32
iter:  15 18:50:44  -186.581281c -3.38  -2.53
iter:  16 18:53:43  -186.278191c -3.69  -2.46
iter:  17 18:56:50  -186.246735c -4.17  -2.67
iter:  18 18:59:42  -186.231500c -3.93  -2.80
iter:  19 19:02:58  -186.228295c -4.44  -2.91
iter:  20 19:06:04  -186.215790c -4.54  -3.02
iter:  21 19:09:01  -186.224764c -4.64  -3.13
iter:  22 19:12:36  -186.216919c -4.85  -3.13
iter:  23 19:15:36  -186.211228c -4.84  -3.19
iter:  24 19:18:38  -186.208930c -5.14  -3.38
iter:  25 19:21:31  -186.212259c -5.55  -3.51
iter:  26 19:24:28  -186.209885c -6.15  -3.47
iter:  27 19:27:27  -186.210963c -6.02  -3.56
iter:  28 19:30:27  -186.209880c -5.61  -3.59
iter:  29 19:33:33  -186.210399c -6.18  -3.66
iter:  30 19:36:34  -186.209880c -6.41  -3.77
iter:  31 19:39:42  -186.210745c -6.46  -3.88
iter:  32 19:42:50  -186.209625c -6.45  -3.96
iter:  33 19:45:51  -186.209987c -6.64  -3.92
iter:  34 19:48:58  -186.209783c -6.69  -4.21c
iter:  35 19:52:02  -186.209943c -6.63  -4.34c
iter:  36 19:55:07  -186.209701c -7.41c -4.44c

Converged after 36 iterations.

Dipole moment: (-29.374010, 0.039721, 0.025357) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -318.051555
Potential:      +39.373034
External:        +0.000000
XC:             +98.953652
Entropy (-ST):   -3.661075
Local:           -4.654294
--------------------------
Free energy:   -188.040238
Extrapolated:  -186.209701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46118    1.43688
  0   481     -0.44290    1.36009
  0   482     -0.43462    1.32352
  0   483     -0.40987    1.20873

  1   480     -0.39341    1.12881
  1   481     -0.38266    1.07562
  1   482     -0.36487    0.98685
  1   483     -0.35329    0.92905


Fermi level: -0.36751

No gap

Forces in eV/Ang:
  0 Pd   -0.02486   -0.10125    0.04271
  1 Au   -0.21458    0.00561   -0.43914
  2 Au    0.00399   -0.00740   -0.43931
  3 Pd    0.31709    0.01256    0.06524
  4 Pd   -0.28394   -0.17385    0.07686
  5 Pd    0.14746    0.07682    0.29367
  6 Pd    0.11549   -0.04341    0.41897
  7 Pd   -0.12218   -0.06279    0.41019
  8 Pd    0.03078   -0.01539   -0.09024
  9 Pd    0.10836   -0.08776   -0.18680
 10 Pd   -0.19682   -0.01116   -0.02768
 11 Pd   -0.17443    0.11336    0.24389
 12 Pd    0.00082    0.02295   -0.13099
 13 Pd   -0.09461    0.02232    0.01915
 14 Pd    0.12551    0.02059   -0.10033
 15 Pd    0.06580   -0.13219   -0.09802
 16 Au    0.10929    0.15262   -0.42705
 17 Pd    0.19525   -0.04258   -0.07158
 18 Pd   -0.10510   -0.03865   -0.06212
 19 Pd   -0.29500    0.10184   -0.09011
 20 Pd   -0.03292    0.11074    0.39155
 21 Au   -0.30496    0.29867    0.25513
 22 Pd    0.08770    0.11023    0.12432
 23 Pd    0.03431   -0.09080    0.23936
 24 Pd   -0.02567    0.01665    0.09766
 25 Pd    0.09975   -0.04253   -0.17637
 26 Pd    0.07499    0.06388    0.13184
 27 Pd    0.01055    0.00271   -0.07624
 28 Pd   -0.03278    0.00189   -0.09823
 29 Pd    0.02149    0.00997   -0.12980
 30 Pd    0.14618    0.01015   -0.11350
 31 Pd    0.05917   -0.13132   -0.11157
 32 Pd    0.02673    0.11558    0.03095
 33 Pd   -0.21941   -0.06236   -0.07977
 34 Au    0.00248    0.12189   -0.58867
 35 Pd    0.08206   -0.05211   -0.08863
 36 Pd    0.07717    0.04056    0.21889
 37 Pd    0.32552    0.00957    0.08364
 38 Au    0.13195   -0.22977    0.04906
 39 Pd   -0.36714    0.01990    0.08425
 40 Au   -0.03144   -0.09106    0.20820
 41 Pd    0.19380    0.19431    0.13459
 42 Pd    0.19147    0.11984   -0.17572
 43 Pd   -0.13306   -0.06582   -0.23429
 44 Au   -0.00009   -0.00648    0.40737
 45 Pd    0.00595   -0.00549   -0.07081
 46 Pd   -0.13506    0.00730   -0.08860
 47 Pd    0.02002    0.17268    0.04032
 48 Au    0.02707   -0.09420   -0.78019
 49 Au    0.22770    0.01118   -0.46585
 50 Pd    0.01597    0.01393   -0.00092
 51 Pd   -0.08066   -0.04580   -0.07555
 52 Au    0.00747   -0.16691    0.21497
 53 Pd   -0.19286   -0.06666    0.27856
 54 Pd   -0.06177    0.02688    0.26875
 55 Pd    0.40077    0.09052    0.39598
 56 Pd   -0.05017   -0.00432   -0.03566
 57 Pd   -0.17438   -0.10614    0.10153
 58 Pd   -0.00311    0.03964   -0.06024
 59 Pd    0.06567   -0.16688   -0.06853
 60 Au    0.02588   -0.00744    0.43400
 61 Pd   -0.01887    0.00455   -0.05085
 62 Pd   -0.14823   -0.11712    0.03153
 63 Pd   -0.06977    0.12707   -0.09248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699785   -0.010125   10.004271    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.099578    2.457933    9.956086    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.540200   -0.000740    9.956069    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990274    2.458628   10.006524    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.348935    3.259111   12.324519    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973311    0.826806   12.346200    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551350    3.272155   12.358730    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108818    0.812845   12.357852    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542879    1.636709   14.624641    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969401    4.086844   14.614985    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357647    1.637132   14.630898    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778651    4.106956   14.658054    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214940    4.917039   16.937399    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786632    2.459604   16.952413    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.389880    4.916803   16.940464    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965145    2.444153   16.940696    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.550729    4.930006    9.957295    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978090    7.367859    9.992842    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366820    4.910879    9.993788    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.766594    7.382300    9.990989    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211566    8.202315   12.355988    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.765597    5.763735   12.342346    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386099    8.202263   12.329264    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961996    5.724788   12.340769    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374762    6.554658   14.643431    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806069    9.006112   14.616028    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222357    6.559380   14.646849    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634677    9.010635   14.626041    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374052    0.000189   16.940675    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635772    7.373113   16.937518    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.554419    0.001015   16.939148    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802011    7.358984   16.939340    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380003    0.011558   10.003095    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.774152    2.451136    9.992023    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864991    0.012189    9.941133    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291713    2.452161    9.991137    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709989    3.280552   12.338722    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.316059    0.820081   12.325196    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.228053    3.253519   12.321739    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.759380    0.821114   12.325258    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.211714    1.629142   14.654485    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653003    4.115051   14.647124    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721418    1.650232   14.616094    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107730    4.089038   14.610236    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539792    4.914096   16.991235    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121631    2.456823   16.943417    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688766    4.915474   16.941638    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285509    2.474640   16.954530    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.217565    4.905324    9.921981    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.656393    7.373234    9.953415    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703868    4.916137    9.999908    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112970    7.367536    9.992445    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540548    8.174549   12.338329    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.101750    5.727203   12.344689    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046210    8.193928   12.343707    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.673700    5.742920   12.356431    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047370    6.552560   14.630099    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453714    8.999750   14.643818    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539489    6.556956   14.627642    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965132    8.993676   14.626812    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.704860   -0.000744   16.993898    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956678    7.372571   16.945413    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849920   -0.011712   16.953651    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114059    7.384824   16.941249    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:59:26  -203.288913  -1.50
iter:   2 20:02:23  -239.956862  -1.13  -1.73
iter:   3 20:05:35  -190.624513  -1.80  -1.50
iter:   4 20:08:29  -187.214049  -2.40  -2.08
iter:   5 20:11:24  -186.823379  -3.05  -2.38
iter:   6 20:14:21  -186.692095  -3.25  -2.49
iter:   7 20:17:17  -186.586166c -3.80  -2.54
iter:   8 20:20:17  -186.531371c -3.72  -2.66
iter:   9 20:23:15  -186.496779c -3.69  -2.80
iter:  10 20:26:14  -186.490890c -4.30  -3.01
iter:  11 20:29:12  -186.488376c -4.88  -3.09
iter:  12 20:32:12  -186.489125c -5.04  -3.14
iter:  13 20:35:09  -186.496910c -4.76  -3.19
iter:  14 20:38:08  -186.487223c -4.96  -3.07
iter:  15 20:41:09  -186.483336c -5.15  -3.30
iter:  16 20:44:09  -186.482932c -5.57  -3.39
iter:  17 20:47:08  -186.482721c -5.73  -3.43
iter:  18 20:50:03  -186.483011c -5.52  -3.49
iter:  19 20:53:02  -186.482422c -5.57  -3.62
iter:  20 20:56:02  -186.483810c -5.67  -3.48
iter:  21 20:59:00  -186.481739c -6.02  -3.67
iter:  22 21:01:58  -186.481606c -6.34  -3.82
iter:  23 21:04:55  -186.481716c -6.28  -3.87
iter:  24 21:07:52  -186.481962c -6.29  -3.94
iter:  25 21:10:51  -186.481414c -6.60  -4.01c
iter:  26 21:13:52  -186.482161c -6.65  -3.99
iter:  27 21:16:45  -186.481704c -7.03  -4.05c
iter:  28 21:19:45  -186.481766c -7.02  -4.14c
iter:  29 21:22:46  -186.481941c -7.16  -4.21c
iter:  30 21:25:47  -186.482091c -7.40  -4.25c
iter:  31 21:28:48  -186.481810c -7.48c -4.27c

Converged after 31 iterations.

Dipole moment: (-29.824821, -0.508403, 0.043183) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -333.758998
Potential:      +52.862892
External:        +0.000000
XC:            +100.856492
Entropy (-ST):   -3.661561
Local:           -4.611416
--------------------------
Free energy:   -188.312591
Extrapolated:  -186.481810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46334    1.42997
  0   481     -0.44426    1.34916
  0   482     -0.43430    1.30467
  0   483     -0.41356    1.20788

  1   480     -0.39801    1.13245
  1   481     -0.38456    1.06587
  1   482     -0.36917    0.98904
  1   483     -0.36125    0.94944


Fermi level: -0.37137

No gap

Forces in eV/Ang:
  0 Pd    0.00813   -0.02633    0.05383
  1 Au    0.04916    0.00667   -0.09308
  2 Au    0.00481    0.02549   -0.08387
  3 Pd   -0.00234    0.00595    0.08697
  4 Pd    0.05295    0.02700    0.02996
  5 Pd   -0.11614   -0.06134   -0.00554
  6 Pd   -0.06925   -0.02254   -0.07652
  7 Pd    0.10919    0.04170   -0.06164
  8 Pd    0.00687   -0.02228    0.05924
  9 Pd   -0.04802    0.02232    0.12088
 10 Pd   -0.02676   -0.00666    0.07099
 11 Pd    0.01038   -0.00592   -0.01287
 12 Pd    0.00781    0.00759   -0.04084
 13 Pd   -0.06187   -0.00844    0.02661
 14 Pd   -0.01526    0.00003   -0.02300
 15 Pd    0.01520   -0.02180   -0.08451
 16 Au    0.00232   -0.01036   -0.09626
 17 Pd    0.03291    0.01869    0.05297
 18 Pd    0.02652   -0.01268    0.03514
 19 Pd   -0.01441    0.00329    0.01203
 20 Pd    0.09078    0.05041   -0.08162
 21 Au    0.16197   -0.11670   -0.09508
 22 Pd   -0.03033    0.06117    0.03801
 23 Pd   -0.09574   -0.04933    0.01443
 24 Pd   -0.04336    0.04592    0.13286
 25 Pd   -0.02209    0.00340    0.14975
 26 Pd    0.02282    0.00376    0.05993
 27 Pd    0.00044    0.00763    0.03411
 28 Pd   -0.02864    0.00807   -0.05627
 29 Pd    0.02880    0.02310   -0.08078
 30 Pd    0.04559   -0.01256   -0.12428
 31 Pd    0.02882   -0.01273   -0.08070
 32 Pd   -0.00630    0.00795    0.05821
 33 Pd   -0.03982    0.02472    0.00030
 34 Au   -0.00123   -0.00786   -0.16242
 35 Pd    0.00295   -0.01286   -0.02411
 36 Pd    0.08127   -0.01256   -0.06348
 37 Pd   -0.01642   -0.07286   -0.02040
 38 Au   -0.06647    0.13161   -0.04093
 39 Pd    0.01092   -0.07392    0.01322
 40 Au    0.00529   -0.03432    0.07277
 41 Pd   -0.03319    0.01369    0.05452
 42 Pd    0.01469   -0.02868    0.13331
 43 Pd    0.07723    0.04142    0.09449
 44 Au   -0.00697   -0.02359    0.10816
 45 Pd    0.01599    0.00993   -0.09430
 46 Pd    0.00401    0.03772   -0.04335
 47 Pd    0.02147    0.04702   -0.00299
 48 Au   -0.04278    0.02269   -0.18844
 49 Au   -0.03651   -0.00318   -0.12226
 50 Pd    0.00605   -0.00565    0.06133
 51 Pd    0.03649    0.02647    0.06823
 52 Au   -0.02139    0.08952   -0.17150
 53 Pd    0.05356   -0.04803   -0.00829
 54 Pd   -0.05145    0.01554    0.00629
 55 Pd   -0.08211    0.02277   -0.03766
 56 Pd    0.03644    0.04206    0.11825
 57 Pd   -0.06166   -0.01468    0.04340
 58 Pd   -0.02813   -0.12614    0.13852
 59 Pd    0.08540    0.01176    0.09228
 60 Au    0.01277    0.00652    0.13385
 61 Pd   -0.01971   -0.00392   -0.02636
 62 Pd   -0.04270   -0.05734    0.02240
 63 Pd   -0.04819    0.00256   -0.06060

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700307   -0.014083   10.010315    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.101935    2.458686    9.941079    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.540742    0.001778    9.942003    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.993989    2.459393   10.016241    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.350814    3.259708   12.328545    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963260    0.821484   12.349296    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545700    3.269306   12.356122    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118473    0.816331   12.356657    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543966    1.634235   14.629581    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965836    4.088034   14.625031    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352452    1.636311   14.637820    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777538    4.107764   14.659779    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215750    4.918102   16.931584    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779118    2.459018   16.955376    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.389883    4.917064   16.936859    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967522    2.440272   16.930821    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.552330    4.930849    9.942113    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.983895    7.369241    9.997372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368224    4.909098    9.996612    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.761439    7.383907    9.991097    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220450    8.208857   12.352516    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.778376    5.755513   12.335794    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384088    8.209901   12.334706    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952622    5.718605   12.345232    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370003    6.559567   14.658252    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.805052    9.005929   14.629160    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225629    6.560561   14.654629    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634854    9.011450   14.628583    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370711    0.001039   16.933688    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638988    7.375603   16.927629    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.560910   -0.000145   16.925009    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805700    7.356043   16.929686    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379692    0.013814   10.009441    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.767338    2.452889    9.991058    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864896    0.012905    9.917162    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293039    2.450195    9.987563    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719272    3.279772   12.334953    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.318438    0.812740   12.324151    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.222893    3.264128   12.318160    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.755918    0.813794   12.327663    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.211864    1.624492   14.664532    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652022    4.118877   14.654385    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725311    1.648791   14.627550    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113978    4.092458   14.616988    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539077    4.911600   17.007390    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123342    2.457771   16.932879    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687493    4.919427   16.936095    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287957    2.481608   16.954726    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.213522    4.906472    9.892957    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.655495    7.373048    9.935088    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704687    4.915733   10.006176    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.115700    7.369675    9.998488    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.538451    8.181633   12.323452    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104828    5.721454   12.347315    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040172    8.195854   12.347703    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.670293    5.746380   12.357514    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050476    6.556812   14.641761    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.445226    8.996924   14.649528    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536571    6.544536   14.641072    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974694    8.992798   14.635404    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.706490   -0.000170   17.013014    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954425    7.372227   16.942080    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.843699   -0.019043   16.956337    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108255    7.386671   16.933891    ( 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 21:33:10  -190.281819  -2.37
iter:   2 21:36:11  -210.218920  -1.67  -2.04
iter:   3 21:39:11  -187.987846  -2.25  -1.69
iter:   4 21:42:11  -186.663209  -2.90  -2.33
iter:   5 21:45:11  -186.566573  -3.66  -2.85
iter:   6 21:48:15  -186.542941c -4.02  -3.01
iter:   7 21:51:21  -186.533003c -4.76  -3.08
iter:   8 21:54:26  -186.527976c -4.66  -3.23
iter:   9 21:57:28  -186.530271c -4.99  -3.36
iter:  10 22:00:27  -186.524612c -5.19  -3.36
iter:  11 22:03:30  -186.525943c -5.74  -3.56
iter:  12 22:06:33  -186.525092c -6.03  -3.59
iter:  13 22:09:39  -186.524073c -5.64  -3.69
iter:  14 22:12:42  -186.524031c -5.99  -3.72
iter:  15 22:15:47  -186.524118c -6.43  -3.84
iter:  16 22:18:52  -186.523847c -6.45  -3.88
iter:  17 22:21:57  -186.524370c -6.31  -3.78
iter:  18 22:25:01  -186.523859c -6.41  -4.05c
iter:  19 22:28:03  -186.523759c -6.74  -4.03c
iter:  20 22:31:07  -186.523808c -6.78  -4.07c
iter:  21 22:34:07  -186.523913c -7.01  -4.29c
iter:  22 22:37:10  -186.523801c -7.32  -4.40c
iter:  23 22:40:11  -186.524179c -6.97  -4.42c
iter:  24 22:43:12  -186.523971c -7.73c -4.47c

Converged after 24 iterations.

Dipole moment: (-30.042948, -0.512489, 0.050953) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -333.240797
Potential:      +52.175023
External:        +0.000000
XC:            +101.065819
Entropy (-ST):   -3.662798
Local:           -4.692618
--------------------------
Free energy:   -188.355370
Extrapolated:  -186.523971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46836    1.43572
  0   481     -0.44753    1.34763
  0   482     -0.43792    1.30473
  0   483     -0.41724    1.20823

  1   480     -0.40181    1.13337
  1   481     -0.38825    1.06626
  1   482     -0.37351    0.99265
  1   483     -0.36580    0.95416


Fermi level: -0.37498

No gap

Forces in eV/Ang:
  0 Pd    0.01882    0.01301    0.02404
  1 Au    0.05000   -0.00128   -0.06351
  2 Au    0.00415    0.01005   -0.05546
  3 Pd   -0.05187    0.00495    0.05908
  4 Pd    0.03256    0.01303    0.05455
  5 Pd   -0.06043   -0.01325   -0.03504
  6 Pd   -0.02494   -0.00561   -0.09160
  7 Pd    0.05820    0.02229   -0.07136
  8 Pd   -0.01010    0.00843    0.00836
  9 Pd   -0.03996    0.01502    0.07215
 10 Pd    0.03539    0.00820   -0.01198
 11 Pd    0.02063   -0.02372   -0.04991
 12 Pd   -0.00823   -0.01084    0.02336
 13 Pd   -0.01485   -0.00601    0.03486
 14 Pd   -0.02537   -0.00830    0.03120
 15 Pd   -0.01337    0.01453    0.00197
 16 Au    0.00044   -0.01009   -0.04891
 17 Pd   -0.00310   -0.00113    0.03439
 18 Pd    0.01954    0.00706    0.03324
 19 Pd    0.04295   -0.01220    0.02998
 20 Pd    0.00736   -0.01427   -0.10087
 21 Au    0.05303    0.01198   -0.03806
 22 Pd    0.03238   -0.05299    0.05418
 23 Pd   -0.01836   -0.00222    0.00701
 24 Pd    0.00338   -0.01640   -0.03800
 25 Pd   -0.01561    0.01558    0.06346
 26 Pd   -0.01358    0.00287   -0.06081
 27 Pd   -0.01768   -0.00416   -0.01141
 28 Pd   -0.00797    0.00653    0.02656
 29 Pd    0.00806    0.02321    0.01686
 30 Pd   -0.00069   -0.01116   -0.02465
 31 Pd    0.01352    0.01516    0.01318
 32 Pd   -0.00894   -0.01649    0.03716
 33 Pd    0.02438    0.01495    0.01347
 34 Au   -0.00818    0.01218   -0.09641
 35 Pd   -0.02403    0.00499    0.01162
 36 Pd   -0.01260   -0.03706   -0.03064
 37 Pd   -0.08160    0.03223    0.00231
 38 Au    0.01891    0.01170   -0.02762
 39 Pd    0.07102   -0.00562    0.01358
 40 Au    0.00576   -0.00245   -0.03007
 41 Pd   -0.02760   -0.04053   -0.05470
 42 Pd   -0.02713   -0.02937    0.06188
 43 Pd    0.04594    0.01514    0.07389
 44 Au   -0.00489   -0.01702    0.11046
 45 Pd    0.01859    0.00588   -0.01965
 46 Pd    0.03094    0.02252    0.02321
 47 Pd    0.00026   -0.00116    0.02182
 48 Au   -0.00970    0.01606   -0.10816
 49 Au   -0.03720   -0.00771   -0.05573
 50 Pd   -0.01230    0.00904    0.04270
 51 Pd    0.01352    0.01446    0.04721
 52 Au   -0.01650    0.03493   -0.00167
 53 Pd    0.04246    0.01617   -0.02120
 54 Pd   -0.01671   -0.03740   -0.04075
 55 Pd   -0.06839    0.00985   -0.08039
 56 Pd    0.02346   -0.00084   -0.00327
 57 Pd    0.05373   -0.00385   -0.04243
 58 Pd   -0.01122   -0.01111    0.03057
 59 Pd   -0.02185    0.02264    0.05226
 60 Au   -0.00524    0.00789    0.11100
 61 Pd   -0.02555    0.00297    0.03780
 62 Pd   -0.00280   -0.02153    0.03110
 63 Pd   -0.00838   -0.01997    0.02547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702893   -0.014333   10.016003    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.108411    2.458823    9.924752    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.541519    0.004023    9.927103    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990048    2.460405   10.028100    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354426    3.260788   12.337736    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952178    0.818119   12.347256    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540845    3.267273   12.345026    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129237    0.820293   12.348752    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543176    1.634363   14.632081    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959713    4.090040   14.637478    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354249    1.637046   14.638657    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778996    4.105469   14.654985    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214954    4.917166   16.931876    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.773848    2.458109   16.961243    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.387129    4.916156   16.939179    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966954    2.440098   16.926904    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.553542    4.930590    9.927736    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.986638    7.369389   10.003298    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370828    4.909182   10.001795    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.763763    7.383392    9.994689    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224578    8.209950   12.339718    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.788682    5.755573   12.329558    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.388117    8.206219   12.344618    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946846    5.715540   12.349052    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368551    6.559287   14.659189    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803091    9.007729   14.641648    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225413    6.561710   14.650063    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632607    9.011210   14.627616    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.368232    0.002239   16.934138    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641375    7.379687   16.925538    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563981   -0.002019   16.915863    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809185    7.356306   16.927283    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378516    0.013036   10.016936    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.766943    2.455226    9.992094    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.863779    0.015421    9.892330    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290736    2.449864    9.987335    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.721440    3.274730   12.330564    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.310063    0.814365   12.324495    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.224172    3.268478   12.313381    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.762261    0.810415   12.330806    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.212531    1.621968   14.665314    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648949    4.115870   14.650457    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.724106    1.644934   14.639206    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121776    4.095423   14.628199    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.538156    4.908359   17.030266    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126497    2.458882   16.925961    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690470    4.923950   16.936684    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.289005    2.484930   16.957925    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.210856    4.908570    9.863695    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.651342    7.372004    9.918428    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703428    4.916863   10.014221    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118116    7.372173   10.006673    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.535500    8.188097   12.318777    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110674    5.721135   12.346876    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035371    8.191705   12.345109    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.661913    5.749448   12.349178    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054517    6.558262   14.645488    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448364    8.994814   14.646496    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533966    6.538621   14.649861    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975670    8.994651   14.645250    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.706528    0.001062   17.037201    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950070    7.372519   16.945637    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.840251   -0.025253   16.961660    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104616    7.385335   16.934086    ( 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 22:47:12  -186.951829  -2.71
iter:   2 22:50:06  -188.858340  -2.75  -2.53
iter:   3 22:52:59  -186.742671  -3.04  -2.14
iter:   4 22:55:55  -186.560468  -4.05  -2.72
iter:   5 22:58:49  -186.555322c -4.60  -3.19
iter:   6 23:01:41  -186.550984c -4.90  -3.25
iter:   7 23:04:33  -186.547822c -4.96  -3.36
iter:   8 23:07:26  -186.547618c -5.29  -3.53
iter:   9 23:10:15  -186.546800c -5.67  -3.62
iter:  10 23:13:02  -186.549578c -5.83  -3.67
iter:  11 23:15:50  -186.546591c -5.74  -3.61
iter:  12 23:18:30  -186.546768c -6.16  -3.80
iter:  13 23:21:12  -186.546613c -6.32  -3.97
iter:  14 23:24:04  -186.546523c -6.71  -4.01c
iter:  15 23:26:51  -186.546392c -6.74  -4.06c
iter:  16 23:29:40  -186.547573c -6.56  -4.09c
iter:  17 23:32:27  -186.546448c -6.64  -4.00
iter:  18 23:35:01  -186.546504c -6.85  -4.33c
iter:  19 23:37:34  -186.546503c -7.38  -4.49c
iter:  20 23:40:05  -186.546483c -7.48c -4.58c

Converged after 20 iterations.

Dipole moment: (-30.730615, -0.402563, 0.054100) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -336.168995
Potential:      +54.574468
External:        +0.000000
XC:            +101.568876
Entropy (-ST):   -3.659186
Local:           -4.691239
--------------------------
Free energy:   -188.376077
Extrapolated:  -186.546483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47310    1.44093
  0   481     -0.45119    1.34858
  0   482     -0.44204    1.30776
  0   483     -0.42081    1.20883

  1   480     -0.40452    1.12975
  1   481     -0.39121    1.06383
  1   482     -0.37742    0.99495
  1   483     -0.36895    0.95268


Fermi level: -0.37842

No gap

Forces in eV/Ang:
  0 Pd    0.00428    0.01764    0.03021
  1 Au   -0.01776    0.00836   -0.04312
  2 Au    0.00545   -0.01158   -0.04970
  3 Pd   -0.00344    0.00589    0.02547
  4 Pd   -0.00681   -0.00217    0.03977
  5 Pd    0.03821    0.01238   -0.00774
  6 Pd    0.00129    0.03143   -0.01173
  7 Pd   -0.04828   -0.01537   -0.01314
  8 Pd   -0.00433    0.02383   -0.05290
  9 Pd   -0.01840    0.00239    0.00511
 10 Pd    0.02293   -0.01091   -0.03542
 11 Pd    0.00430   -0.00375   -0.00841
 12 Pd   -0.00818   -0.00873    0.00733
 13 Pd    0.01811   -0.00484    0.01157
 14 Pd   -0.00693    0.00568    0.02901
 15 Pd   -0.01294    0.01331    0.04560
 16 Au    0.00183    0.01444   -0.01521
 17 Pd   -0.00513    0.00178    0.03438
 18 Pd   -0.00352    0.00314    0.03008
 19 Pd    0.02564    0.00614    0.00367
 20 Pd   -0.03391   -0.00004   -0.04734
 21 Au   -0.02957    0.00976   -0.01208
 22 Pd    0.01020   -0.01177    0.04746
 23 Pd    0.02404    0.00659    0.00492
 24 Pd    0.01354   -0.03710   -0.04950
 25 Pd   -0.02235    0.02130   -0.03073
 26 Pd   -0.00630    0.00043   -0.05464
 27 Pd    0.00744   -0.00665   -0.05335
 28 Pd    0.01617    0.00534    0.02636
 29 Pd   -0.01234   -0.00225    0.02884
 30 Pd   -0.02244    0.00191    0.04095
 31 Pd   -0.00976    0.00195    0.03531
 32 Pd   -0.00227   -0.00503    0.02133
 33 Pd    0.01476   -0.00074    0.02122
 34 Au    0.00114    0.00605   -0.03052
 35 Pd    0.00395    0.01160    0.00310
 36 Pd   -0.00782   -0.02034    0.01794
 37 Pd   -0.00871    0.00563   -0.00258
 38 Au    0.02565   -0.00380   -0.04149
 39 Pd    0.01440    0.02511   -0.02643
 40 Au   -0.00181    0.01972    0.00812
 41 Pd    0.02291   -0.01726   -0.05100
 42 Pd   -0.01648   -0.02409   -0.02082
 43 Pd   -0.01358   -0.01085   -0.01200
 44 Au    0.00624    0.01181    0.09034
 45 Pd    0.00207   -0.00762    0.04389
 46 Pd    0.00166   -0.00236    0.02883
 47 Pd   -0.01364   -0.01273    0.02077
 48 Au    0.00739   -0.01049   -0.05448
 49 Au    0.00045   -0.00051   -0.03284
 50 Pd   -0.00886    0.00227    0.01494
 51 Pd   -0.01237   -0.00200    0.00834
 52 Au    0.04156    0.00113    0.04998
 53 Pd   -0.00354   -0.00104    0.00393
 54 Pd   -0.00454   -0.02919   -0.02836
 55 Pd    0.01382   -0.01459   -0.05900
 56 Pd   -0.02233   -0.03514   -0.07187
 57 Pd    0.03408   -0.00146   -0.02482
 58 Pd    0.01699    0.03572   -0.00209
 59 Pd   -0.02311    0.00412    0.02192
 60 Au   -0.01392    0.00203    0.07038
 61 Pd   -0.00438   -0.00819    0.04910
 62 Pd    0.00503    0.01359    0.02434
 63 Pd    0.01395   -0.01143    0.05267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704301   -0.012925   10.022838    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.108713    2.460117    9.911793    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.542558    0.003741    9.913900    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.988996    2.461607   10.036826    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355364    3.261184   12.346214    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951534    0.817431   12.346038    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538189    3.270177   12.339317    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128360    0.820291   12.344066    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542622    1.636911   14.627212    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954676    4.091298   14.644158    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356728    1.635647   14.635997    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779921    4.104403   14.652684    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213875    4.916007   16.931688    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.773107    2.457067   16.965000    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385318    4.916683   16.942833    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965605    2.441027   16.929523    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.554336    4.932381    9.918857    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.987832    7.370053   10.010534    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371555    4.909237   10.007850    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.766882    7.384294    9.996280    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223475    8.211657   12.328766    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.791117    5.754452   12.324384    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389910    8.205393   12.354560    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946108    5.714212   12.351451    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368806    6.555563   14.656457    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799283    9.010988   14.644422    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225222    6.562269   14.643447    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632998    9.010477   14.621161    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.368905    0.003454   16.936130    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641160    7.381075   16.926517    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.563254   -0.002567   16.915474    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809658    7.356105   16.929047    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377793    0.012556   10.023193    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.767418    2.456265    9.995002    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.863602    0.016880    9.876776    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290835    2.450879    9.986939    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.723134    3.270498   12.330498    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.306806    0.813748   12.323883    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.226411    3.272030   12.305792    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.765509    0.810973   12.328682    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.212556    1.622856   14.668703    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650586    4.113475   14.644354    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.722316    1.640263   14.642637    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123796    4.095728   14.631603    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.538546    4.908429   17.051420    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128014    2.458429   16.927359    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691366    4.925797   16.939367    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288080    2.485605   16.961464    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.210087    4.908181    9.842902    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.649751    7.371598    9.905950    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702117    4.917342   10.019823    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117931    7.373162   10.011508    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539581    8.191917   12.320117    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112794    5.719624   12.347508    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.032129    8.187236   12.341323    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660074    5.749085   12.339001    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053524    6.555126   14.640031    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451823    8.993529   14.643700    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534772    6.538619   14.655264    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975147    8.995704   14.652896    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.705090    0.001804   17.056796    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947820    7.371447   16.952223    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.838690   -0.026757   16.966843    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104149    7.383761   16.939322    ( 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 23:43:32  -186.730682  -3.04
iter:   2 23:45:47  -188.156451  -2.99  -2.67
iter:   3 23:48:04  -186.594666  -3.38  -2.24
iter:   4 23:50:49  -186.561688  -4.29  -3.04
iter:   5 23:53:36  -186.560323c -4.92  -3.37
iter:   6 23:56:20  -186.558772c -5.24  -3.43
iter:   7 23:59:07  -186.558053c -5.21  -3.55
iter:   8 00:01:51  -186.557994c -5.72  -3.71
iter:   9 00:04:37  -186.557716c -6.04  -3.78
iter:  10 00:07:24  -186.557759c -6.08  -3.90
iter:  11 00:10:08  -186.557596c -6.15  -3.99
iter:  12 00:12:53  -186.558070c -6.62  -4.16c
iter:  13 00:15:36  -186.557313c -6.88  -4.08c
iter:  14 00:18:21  -186.557621c -6.96  -4.21c
iter:  15 00:21:07  -186.557400c -6.85  -4.33c
iter:  16 00:23:51  -186.557401c -7.28  -4.50c
iter:  17 00:26:37  -186.557370c -7.55c -4.60c

Converged after 17 iterations.

Dipole moment: (-31.275871, -0.486771, 0.053594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -339.183293
Potential:      +57.077423
External:        +0.000000
XC:            +102.071523
Entropy (-ST):   -3.654455
Local:           -4.695796
--------------------------
Free energy:   -188.384597
Extrapolated:  -186.557370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47598    1.44232
  0   481     -0.45411    1.35031
  0   482     -0.44486    1.30907
  0   483     -0.42351    1.20964

  1   480     -0.40629    1.12602
  1   481     -0.39305    1.06041
  1   482     -0.38008    0.99561
  1   483     -0.37116    0.95107


Fermi level: -0.38096

No gap

Forces in eV/Ang:
  0 Pd   -0.00618    0.00678    0.01545
  1 Au   -0.01817    0.00615   -0.00605
  2 Au    0.00200    0.00839   -0.01972
  3 Pd    0.00524    0.00587    0.00163
  4 Pd   -0.01748   -0.00413    0.01567
  5 Pd    0.03555    0.01547   -0.00725
  6 Pd    0.00666    0.02270    0.01155
  7 Pd   -0.04050   -0.00948   -0.00238
  8 Pd    0.00030    0.00788   -0.03467
  9 Pd   -0.00615   -0.00435   -0.00081
 10 Pd    0.00121   -0.01396    0.00151
 11 Pd    0.00309    0.00643    0.01491
 12 Pd    0.00007   -0.00043   -0.01560
 13 Pd    0.01525    0.00567    0.00029
 14 Pd    0.01017    0.00446    0.01224
 15 Pd   -0.00394    0.00104    0.02877
 16 Au   -0.00203    0.01728    0.01222
 17 Pd   -0.00311    0.00906    0.02472
 18 Pd   -0.01191    0.00005    0.01064
 19 Pd   -0.00027    0.00648   -0.00908
 20 Pd   -0.03449    0.00285   -0.00714
 21 Au   -0.03202    0.01242    0.00229
 22 Pd    0.00270   -0.00821    0.01265
 23 Pd    0.02077    0.01154    0.00418
 24 Pd    0.01698   -0.02249   -0.00767
 25 Pd    0.00258    0.00858   -0.02371
 26 Pd   -0.00541    0.00657   -0.02800
 27 Pd    0.00044   -0.00677   -0.01978
 28 Pd    0.01002   -0.00516   -0.00171
 29 Pd   -0.01438   -0.01066   -0.00448
 30 Pd   -0.01881    0.00443    0.02356
 31 Pd   -0.01715    0.00019    0.01286
 32 Pd    0.00485   -0.00326   -0.00499
 33 Pd    0.00444   -0.00531    0.00716
 34 Au    0.00571   -0.00679    0.01655
 35 Pd    0.01218    0.00345   -0.00799
 36 Pd   -0.00212   -0.01289    0.01556
 37 Pd   -0.00204    0.01116    0.00654
 38 Au    0.01921   -0.02007   -0.00518
 39 Pd    0.01280    0.01930   -0.01914
 40 Au   -0.00110    0.02504   -0.01440
 41 Pd    0.02294   -0.00383   -0.01577
 42 Pd   -0.00485   -0.01144   -0.01654
 43 Pd   -0.02300   -0.01419   -0.00580
 44 Au   -0.00459    0.01307    0.02869
 45 Pd   -0.01025   -0.00916    0.03575
 46 Pd   -0.01367   -0.01289    0.00353
 47 Pd   -0.00555   -0.00788    0.01070
 48 Au    0.00532   -0.00904   -0.01708
 49 Au    0.01555   -0.00153   -0.01565
 50 Pd    0.00337   -0.00043   -0.01290
 51 Pd   -0.00722   -0.00284   -0.00117
 52 Au    0.01481   -0.01979    0.04459
 53 Pd   -0.00234    0.00985    0.00799
 54 Pd    0.02498   -0.01295   -0.01732
 55 Pd    0.02158   -0.01496   -0.03645
 56 Pd   -0.02250   -0.02093   -0.03614
 57 Pd    0.00357   -0.01007    0.00204
 58 Pd    0.00995    0.02993    0.00259
 59 Pd   -0.01199   -0.00309    0.02985
 60 Au   -0.01017   -0.00558    0.01308
 61 Pd    0.01873   -0.00376    0.03218
 62 Pd    0.00783    0.02093    0.01625
 63 Pd    0.00327   -0.00295    0.02428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703958   -0.011906   10.026793    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.107376    2.461211    9.907507    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543081    0.005204    9.907896    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.988908    2.462697   10.039882    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354122    3.261163   12.350476    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954382    0.818609   12.344365    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537654    3.273433   12.338145    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124496    0.819685   12.341520    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542543    1.638226   14.622494    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952119    4.091319   14.647142    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357403    1.633544   14.636441    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780857    4.104777   14.653643    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213720    4.915737   16.929376    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.774290    2.457516   16.966236    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385962    4.917285   16.945152    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.964871    2.441267   16.932986    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.554174    4.934741    9.917787    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.987847    7.371590   10.015941    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370563    4.909197   10.010956    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.767697    7.385196    9.995745    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.219681    8.212675   12.324105    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.789508    5.754710   12.322409    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.390504    8.204265   12.358708    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947597    5.715052   12.352526    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370725    6.552261   14.656016    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798614    9.012862   14.643911    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224546    6.563290   14.638631    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632953    9.009485   14.617752    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370000    0.003093   16.935896    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639553    7.380311   16.925405    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.561016   -0.002295   16.917086    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807822    7.356155   16.930368    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378175    0.011926   10.024462    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.767980    2.456139    9.996589    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864256    0.016174    9.874150    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292276    2.451436    9.985679    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.723835    3.267587   12.331546    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304951    0.814683   12.324444    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.228783    3.271475   12.303179    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.768677    0.812825   12.325992    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.212534    1.626034   14.667701    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653265    4.112272   14.641275    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721207    1.637349   14.643011    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122306    4.094463   14.633148    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.537864    4.909801   17.060679    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127207    2.457279   16.931256    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690038    4.924954   16.940055    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287407    2.485070   16.963630    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.210127    4.907325    9.834577    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.650782    7.371216    9.900209    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702310    4.917378   10.020014    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117471    7.373370   10.013314    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.541843    8.191186   12.324438    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113856    5.720385   12.348297    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.034320    8.184583   12.337963    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.661037    5.747302   12.331151    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050948    6.552241   14.635523    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452762    8.991808   14.643564    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535841    6.541205   14.658258    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974125    8.995853   14.659649    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703563    0.001311   17.063964    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949560    7.370753   16.957712    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.839079   -0.024929   16.970381    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103950    7.382905   16.943062    ( 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 00:30:33  -186.690266  -3.42
iter:   2 00:33:20  -188.099467  -3.04  -2.73
iter:   3 00:36:03  -186.585362  -3.46  -2.25
iter:   4 00:38:50  -186.563289  -4.45  -3.19
iter:   5 00:41:35  -186.562467c -5.16  -3.57
iter:   6 00:44:18  -186.562147c -5.77  -3.57
iter:   7 00:47:05  -186.561805c -5.67  -3.69
iter:   8 00:49:51  -186.561826c -5.88  -3.89
iter:   9 00:52:37  -186.561596c -6.51  -4.02c
iter:  10 00:55:30  -186.561901c -6.60  -4.08c
iter:  11 00:58:15  -186.561259c -6.30  -4.12c
iter:  12 01:01:01  -186.561968c -6.52  -3.98
iter:  13 01:03:44  -186.561684c -6.91  -4.17c
iter:  14 01:06:30  -186.561596c -7.31  -4.34c
iter:  15 01:09:13  -186.561523c -7.41c -4.44c

Converged after 15 iterations.

Dipole moment: (-31.286903, -0.576182, 0.053231) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -340.525411
Potential:      +58.187643
External:        +0.000000
XC:            +102.301901
Entropy (-ST):   -3.652441
Local:           -4.699436
--------------------------
Free energy:   -188.387744
Extrapolated:  -186.561523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47721    1.44196
  0   481     -0.45570    1.35144
  0   482     -0.44628    1.30953
  0   483     -0.42457    1.20836

  1   480     -0.40719    1.12391
  1   481     -0.39401    1.05856
  1   482     -0.38129    0.99503
  1   483     -0.37233    0.95029


Fermi level: -0.38228

No gap

Forces in eV/Ang:
  0 Pd   -0.00240   -0.00094   -0.00595
  1 Au    0.00415    0.00544    0.00438
  2 Au    0.00383    0.00709   -0.00107
  3 Pd   -0.00247    0.00754   -0.01307
  4 Pd   -0.00033   -0.00258    0.00449
  5 Pd    0.01070   -0.00447   -0.00260
  6 Pd    0.00523    0.00305    0.01594
  7 Pd    0.00383   -0.00094    0.00345
  8 Pd    0.00344   -0.00357    0.00279
  9 Pd   -0.00207   -0.00444    0.00751
 10 Pd   -0.00743   -0.00630    0.01396
 11 Pd   -0.00474    0.00325    0.00118
 12 Pd    0.00595    0.00848   -0.01639
 13 Pd    0.00323    0.00239   -0.00659
 14 Pd    0.00184   -0.00632    0.00209
 15 Pd   -0.00464   -0.00322    0.00067
 16 Au   -0.00014    0.00441    0.01260
 17 Pd   -0.00494    0.00674    0.00312
 18 Pd   -0.00299   -0.00377   -0.00785
 19 Pd    0.00356    0.00212   -0.01593
 20 Pd    0.00915    0.00554    0.00007
 21 Au    0.00400   -0.01231    0.00076
 22 Pd   -0.00999    0.00633    0.00343
 23 Pd    0.00432   -0.00078    0.01480
 24 Pd   -0.00142   -0.00137    0.01716
 25 Pd    0.01230    0.00179   -0.00170
 26 Pd    0.00270    0.00245   -0.01371
 27 Pd   -0.00152    0.00042   -0.00484
 28 Pd   -0.00409   -0.00991   -0.01411
 29 Pd   -0.00805   -0.00397   -0.01764
 30 Pd   -0.00650    0.00310   -0.00284
 31 Pd   -0.00055    0.00631   -0.00182
 32 Pd    0.00149   -0.00222   -0.01747
 33 Pd    0.00305    0.00204   -0.00250
 34 Au    0.00303   -0.00771    0.02533
 35 Pd    0.00003   -0.00192   -0.01505
 36 Pd    0.00836    0.00770   -0.00053
 37 Pd    0.00187   -0.01311    0.01293
 38 Au   -0.00867    0.01410   -0.00183
 39 Pd   -0.00707   -0.00304    0.00461
 40 Au   -0.01033   -0.00467    0.00318
 41 Pd    0.00244    0.01078    0.00169
 42 Pd    0.00910   -0.00619    0.00664
 43 Pd    0.00247   -0.00390    0.00560
 44 Au   -0.00684    0.00247   -0.01318
 45 Pd   -0.00170   -0.00881    0.00714
 46 Pd   -0.00782   -0.00270   -0.00656
 47 Pd   -0.00166   -0.00781   -0.00076
 48 Au   -0.00556   -0.00144    0.00519
 49 Au   -0.00356    0.00775   -0.00525
 50 Pd    0.00817   -0.00432   -0.02436
 51 Pd    0.00799    0.00385   -0.00957
 52 Au    0.00223   -0.00392    0.02860
 53 Pd   -0.00173   -0.00265    0.01307
 54 Pd    0.00091    0.01129    0.00120
 55 Pd   -0.00329   -0.00054   -0.00884
 56 Pd   -0.00535    0.00245    0.00133
 57 Pd   -0.01052    0.00353    0.01422
 58 Pd    0.00148   -0.00340    0.01801
 59 Pd   -0.00375   -0.00212    0.01292
 60 Au    0.00290   -0.00127   -0.00906
 61 Pd    0.01082   -0.00364    0.01184
 62 Pd    0.00000    0.01515   -0.00334
 63 Pd   -0.00738    0.00036   -0.00313

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.514    57.513   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    274.587   274.587   1.1% |
Hamiltonian:                                34.139     0.159   0.0% |
 Atomic:                                     6.757     4.573   0.0% |
  XC Correction:                             2.184     2.184   0.0% |
 Calculate atomic Hamiltonians:             20.469    20.469   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 6.652     6.652   0.0% |
LCAO initialization:                       274.761     0.567   0.0% |
 LCAO eigensolver:                          11.815     0.004   0.0% |
  Calculate projections:                     0.152     0.152   0.0% |
  DenseAtomicCorrection:                     0.102     0.102   0.0% |
  Distribute overlap matrix:                 0.958     0.958   0.0% |
  Orbital Layouts:                           1.671     1.671   0.0% |
  Potential matrix:                          8.817     8.817   0.0% |
  Sum over cells:                            0.111     0.111   0.0% |
 LCAO to grid:                             259.760   259.760   1.0% |
 Set positions (LCAO WFS):                   2.619     0.567   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.468     1.468   0.0% |
  ST tci:                                    0.407     0.407   0.0% |
  mktci:                                     0.172     0.172   0.0% |
PWDescriptor:                                0.985     0.985   0.0% |
Redistribute:                                0.124     0.124   0.0% |
SCF-cycle:                               24912.384  1410.848   5.5% |-|
 Davidson:                               21040.342  4036.910  15.7% |-----|
  Apply H:                                1818.029  1777.824   6.9% |--|
   HMM T:                                   40.204    40.204   0.2% |
  Subspace diag:                          3472.619     0.053   0.0% |
   calc_h_matrix:                         2499.802   685.140   2.7% ||
    Apply H:                              1814.662  1768.496   6.9% |--|
     HMM T:                                 46.166    46.166   0.2% |
   diagonalize:                             65.884    65.884   0.3% |
   rotate_psi:                             906.880   906.880   3.5% ||
  calc. matrices:                         7638.116  4043.445  15.8% |-----|
   Apply H:                               3594.671  3514.149  13.7% |----|
    HMM T:                                  80.522    80.522   0.3% |
  diagonalize:                            2445.799  2445.799   9.5% |---|
  rotate_psi:                             1628.869  1628.869   6.3% |--|
 Density:                                 1594.973     0.011   0.0% |
  Atomic density matrices:                   5.558     5.558   0.0% |
  Mix:                                     600.475   600.475   2.3% ||
  Multipole moments:                         0.175     0.175   0.0% |
  Pseudo density:                          988.754   988.744   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              790.721     3.718   0.0% |
  Atomic:                                  160.234   113.568   0.4% |
   XC Correction:                           46.665    46.665   0.2% |
  Calculate atomic Hamiltonians:           477.825   477.825   1.9% ||
  Communicate:                               0.199     0.199   0.0% |
  Poisson:                                   1.833     1.833   0.0% |
  XC 3D grid:                              146.913   146.913   0.6% |
 Orthonormalize:                            75.500     0.004   0.0% |
  calc_s_matrix:                            13.645    13.645   0.1% |
  inverse-cholesky:                          1.498     1.498   0.0% |
  projections:                              40.907    40.907   0.2% |
  rotate_psi_s:                             19.447    19.447   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     101.913   101.913   0.4% |
-------------------------------------------------------------------
Total:                                             25656.409 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 01:09:59 2023
