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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 18:58:11 2023
Arch:   x86_64
Pid:    84223
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 ...

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

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

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: 251.81 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     Au     Pd               
                 Pd     Pd    PPd    AAu    Pd     Pd       
                                                            
            Au     Pd    PPd    PPd    Au     Pd            
       Pd     Pd    PAu    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PAu    Pd                
                                                            
                Pd    PPd    PAu    PPd    Pd               
           Au    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 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 Au    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 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    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 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    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 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:06:21  -240.501239
iter:   2 19:09:06  -223.901141  -1.31  -1.20
iter:   3 19:11:56  -232.406310  -1.31  -1.27
iter:   4 19:14:49  -218.523695  -1.04  -1.27
iter:   5 19:17:43  -203.314115  -0.81  -1.39
iter:   6 19:20:36  -192.623158  -1.85  -1.72
iter:   7 19:23:21  -188.350935  -1.93  -1.80
iter:   8 19:26:09  -187.475352  -2.50  -1.84
iter:   9 19:29:00  -188.063925  -2.17  -1.92
iter:  10 19:31:47  -186.150093  -2.46  -2.00
iter:  11 19:34:40  -185.802496  -3.09  -2.11
iter:  12 19:37:36  -185.622379  -3.01  -2.17
iter:  13 19:40:15  -185.403139c -2.98  -2.23
iter:  14 19:43:22  -185.379192c -3.19  -2.30
iter:  15 19:46:16  -185.395743c -3.42  -2.38
iter:  16 19:49:11  -185.479278c -3.65  -2.43
iter:  17 19:52:05  -185.366732c -3.63  -2.41
iter:  18 19:55:03  -185.288641c -3.90  -2.53
iter:  19 19:57:59  -185.269442c -4.13  -2.68
iter:  20 20:00:57  -185.258620c -4.34  -2.80
iter:  21 20:03:52  -185.255072c -4.39  -2.89
iter:  22 20:06:37  -185.269602c -4.42  -2.95
iter:  23 20:09:29  -185.247549c -4.47  -2.90
iter:  24 20:12:22  -185.235828c -4.82  -3.12
iter:  25 20:15:15  -185.234290c -5.02  -3.25
iter:  26 20:18:08  -185.233083c -5.42  -3.37
iter:  27 20:21:01  -185.233060c -5.71  -3.43
iter:  28 20:23:55  -185.233422c -5.65  -3.46
iter:  29 20:26:52  -185.234049c -5.65  -3.43
iter:  30 20:29:40  -185.232430c -5.92  -3.50
iter:  31 20:32:30  -185.232970c -5.99  -3.55
iter:  32 20:35:19  -185.232999c -6.21  -3.59
iter:  33 20:38:10  -185.233285c -6.41  -3.63
iter:  34 20:41:07  -185.233299c -6.38  -3.67
iter:  35 20:44:02  -185.234158c -6.34  -3.69
iter:  36 20:46:56  -185.233142c -6.24  -3.74
iter:  37 20:49:46  -185.233502c -6.52  -3.87
iter:  38 20:52:35  -185.233366c -6.65  -4.00c
iter:  39 20:55:27  -185.233383c -7.01  -4.09c
iter:  40 20:58:18  -185.233217c -7.21  -4.17c
iter:  41 21:01:08  -185.233435c -7.18  -4.19c
iter:  42 21:03:59  -185.233036c -7.15  -4.20c
iter:  43 21:06:49  -185.233110c -7.36  -4.32c
iter:  44 21:09:39  -185.232999c -7.57c -4.38c

Converged after 44 iterations.

Dipole moment: (-32.601913, -0.376797, -0.014633) |e|*Ang

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

Kinetic:       -312.968037
Potential:      +36.267116
External:        +0.000000
XC:             +97.956148
Entropy (-ST):   -3.650326
Local:           -4.663062
--------------------------
Free energy:   -187.058162
Extrapolated:  -185.232999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.44702    1.39830
  0   481     -0.44094    1.37244
  0   482     -0.42530    1.30320
  0   483     -0.40765    1.22110

  1   480     -0.37972    1.08493
  1   481     -0.36693    1.02116
  1   482     -0.35461    0.95959
  1   483     -0.34625    0.91796


Fermi level: -0.36269

No gap

Forces in eV/Ang:
  0 Au    0.33384   -0.06831   -0.63130
  1 Pd    0.09271    0.15384    0.06749
  2 Pd    0.14251    0.00432    0.07844
  3 Pd   -0.08946   -0.05022   -0.02070
  4 Au   -0.01783    0.01093   -0.01740
  5 Pd   -0.06808   -0.14081    0.03758
  6 Pd   -0.15999    0.00704    0.02850
  7 Pd    0.39210    0.11893   -0.11441
  8 Pd    0.25239    0.27583   -0.18173
  9 Pd   -0.07276    0.03722    0.07943
 10 Pd   -0.14749   -0.06325    0.08979
 11 Pd   -0.23463   -0.04673   -0.11607
 12 Au    0.01441   -0.11480    0.66783
 13 Pd   -0.30010   -0.07097    0.05839
 14 Pd   -0.22242   -0.12623   -0.05655
 15 Pd    0.07836    0.11186   -0.10314
 16 Pd   -0.03047    0.02575    0.09530
 17 Pd   -0.01567   -0.27246    0.04132
 18 Pd   -0.01703    0.09333   -0.02132
 19 Pd    0.07473   -0.11969    0.09370
 20 Pd    0.09994    0.02340   -0.22492
 21 Pd    0.00851    0.08420   -0.10479
 22 Pd    0.03367   -0.35058    0.04469
 23 Pd   -0.09082    0.15205    0.05597
 24 Pd   -0.40641   -0.17953   -0.20204
 25 Au   -0.16368    0.07577   -0.44292
 26 Au    0.27589   -0.14769   -0.48143
 27 Pd    0.42175    0.12078   -0.26616
 28 Pd    0.10165   -0.02841   -0.07383
 29 Pd    0.37674    0.03231    0.12279
 30 Au    0.24653    0.25103    0.67265
 31 Au   -0.32981   -0.07506    0.85681
 32 Pd   -0.13818   -0.04963    0.05860
 33 Pd   -0.00897    0.08039   -0.05050
 34 Au   -0.33748   -0.06692   -0.63989
 35 Pd    0.00204    0.33597   -0.08026
 36 Pd    0.12355    0.29057   -0.11688
 37 Au   -0.01286    0.06792    0.05866
 38 Pd    0.05938    0.25748   -0.10271
 39 Pd   -0.29849   -0.13268    0.05243
 40 Au   -0.51053   -0.06853   -0.02477
 41 Pd    0.18870    0.22006   -0.35257
 42 Au    0.37406    0.19047   -0.02472
 43 Pd    0.12637    0.16907   -0.08937
 44 Pd   -0.01749    0.00592   -0.12880
 45 Pd    0.14625    0.19543    0.08476
 46 Pd    0.21824    0.13226   -0.03272
 47 Au    0.10254   -0.01739    0.80510
 48 Pd    0.03941    0.02515    0.10382
 49 Pd    0.01863   -0.00325    0.12273
 50 Pd    0.01269    0.00188    0.10295
 51 Pd   -0.07460   -0.12175    0.09009
 52 Pd   -0.12629   -0.31769    0.22070
 53 Pd   -0.00637   -0.00529    0.06929
 54 Pd   -0.00318    0.00122    0.05798
 55 Pd    0.08561   -0.04103   -0.12222
 56 Pd    0.21464    0.02455   -0.10252
 57 Pd   -0.10667   -0.17282   -0.05482
 58 Pd    0.00686   -0.00014   -0.05050
 59 Pd   -0.21619   -0.41043    0.05985
 60 Pd   -0.18654   -0.05986    0.25563
 61 Pd   -0.15996   -0.01346   -0.07712
 62 Pd   -0.09035   -0.23314    0.03924
 63 Pd   -0.01600   -0.00824   -0.13996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.735656   -0.006831    9.936870    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130307    2.472756   10.006749    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554052    0.000432   10.007844    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949619    2.452350    9.997930    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.375546    3.277589   12.315092    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951757    0.805043   12.320590    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.523801    3.277201   12.319682    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.160246    0.831017   12.305392    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.565040    1.665831   14.615492    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951289    4.099342   14.641608    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362580    1.631923   14.642644    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772630    4.090947   14.622058    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.216299    4.903264   17.017281    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.766083    2.450275   16.956336    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.355087    4.902121   16.944843    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966401    2.468558   16.940183    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536754    4.917319   10.009530    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956998    7.344870   10.004132    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375626    4.924077    9.997868    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803567    7.360147   10.009370    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224852    8.193580   12.294341    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796945    5.742288   12.306354    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380696    8.156182   12.321302    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949483    5.749073   12.322430    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.336689    6.535039   14.613461    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.779726    9.017941   14.589373    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.242447    6.538223   14.585523    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.675797    9.022442   14.607049    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387494   -0.002841   16.943115    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.671297    7.375348   16.962777    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.564453    0.025103   17.017763    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.763112    7.364610   17.036178    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.363512   -0.004963   10.005860    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795197    2.465411    9.994950    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.830995   -0.006692    9.936011    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283712    2.490969    9.991974    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714627    3.305553   12.305145    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.282221    0.825916   12.322698    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220796    3.302244   12.306562    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.766245    0.805856   12.322076    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.163805    1.631395   14.631188    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652492    4.117626   14.598409    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.739678    1.657295   14.631194    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.133673    4.112527   14.624728    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538051    4.915336   16.937617    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135661    2.476915   16.958974    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.724095    4.927970   16.947226    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.293761    2.455633   17.031008    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218799    4.917259   10.010382    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635485    7.371791   10.012273    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703541    4.914932   10.010295    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113576    7.359941   10.009009    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527171    8.159471   12.338902    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120400    5.733339   12.323762    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052069    8.191362   12.322631    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.642183    5.729765   12.304611    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.073851    6.555447   14.623413    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460484    8.993082   14.628184    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540486    6.552978   14.628615    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.936946    8.969321   14.639650    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.683618   -0.005986   16.976060    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942569    7.370770   16.942786    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855708   -0.023314   16.954422    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119436    7.371292   16.936502    ( 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 21:13:54  -202.859379  -1.26
iter:   2 21:16:47  -223.156885  -1.27  -1.72
iter:   3 21:19:40  -190.358584  -1.76  -1.57
iter:   4 21:22:38  -187.743297  -2.42  -2.02
iter:   5 21:25:41  -186.512171  -2.72  -2.14
iter:   6 21:28:45  -185.941556  -3.11  -2.30
iter:   7 21:31:42  -185.767185  -3.30  -2.48
iter:   8 21:34:41  -185.690950c -3.51  -2.63
iter:   9 21:37:37  -185.673766c -3.70  -2.80
iter:  10 21:40:40  -185.665816c -4.31  -2.93
iter:  11 21:43:39  -185.666763c -4.60  -3.00
iter:  12 21:46:35  -185.671343c -4.76  -3.03
iter:  13 21:49:36  -185.656030c -4.65  -2.98
iter:  14 21:52:36  -185.652023c -4.77  -3.20
iter:  15 21:55:37  -185.652032c -5.19  -3.28
iter:  16 21:58:37  -185.651433c -5.46  -3.37
iter:  17 22:01:42  -185.652027c -5.45  -3.41
iter:  18 22:04:48  -185.654980c -5.36  -3.45
iter:  19 22:07:55  -185.650712c -5.42  -3.28
iter:  20 22:11:02  -185.649539c -5.85  -3.60
iter:  21 22:14:07  -185.649626c -5.96  -3.69
iter:  22 22:17:14  -185.649509c -6.10  -3.76
iter:  23 22:20:17  -185.649950c -5.96  -3.81
iter:  24 22:23:23  -185.649450c -6.25  -3.83
iter:  25 22:26:27  -185.649597c -6.49  -3.81
iter:  26 22:29:35  -185.649456c -6.81  -3.97
iter:  27 22:32:40  -185.649648c -6.73  -4.01c
iter:  28 22:35:44  -185.649691c -6.81  -4.09c
iter:  29 22:38:49  -185.649898c -7.04  -4.14c
iter:  30 22:41:52  -185.649704c -7.05  -4.16c
iter:  31 22:44:44  -185.649915c -7.29  -4.10c
iter:  32 22:47:34  -185.649849c -7.37  -4.24c
iter:  33 22:50:24  -185.649955c -7.29  -4.34c
iter:  34 22:53:14  -185.649928c -7.45c -4.44c

Converged after 34 iterations.

Dipole moment: (-31.881005, 0.258601, -0.026917) |e|*Ang

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

Kinetic:       -326.506792
Potential:      +47.203689
External:        +0.000000
XC:            +100.114914
Entropy (-ST):   -3.660563
Local:           -4.631457
--------------------------
Free energy:   -187.480209
Extrapolated:  -185.649928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.44871    1.37825
  0   481     -0.44707    1.37121
  0   482     -0.43382    1.31275
  0   483     -0.41230    1.21272

  1   480     -0.38575    1.08306
  1   481     -0.37856    1.04728
  1   482     -0.36308    0.96990
  1   483     -0.35119    0.91068


Fermi level: -0.36910

No gap

Forces in eV/Ang:
  0 Au   -0.01316   -0.00960   -0.20647
  1 Pd    0.02341    0.06897    0.00495
  2 Pd    0.08979   -0.00114   -0.03068
  3 Pd   -0.02907   -0.00926    0.03516
  4 Au   -0.09849    0.00934   -0.04984
  5 Pd    0.01655    0.01169   -0.02175
  6 Pd    0.03650    0.08093   -0.01177
  7 Pd    0.01659    0.03850   -0.19308
  8 Pd    0.12608    0.01344    0.04867
  9 Pd   -0.04846    0.01979   -0.05834
 10 Pd   -0.12306    0.01523    0.00771
 11 Pd   -0.01630    0.07656    0.06916
 12 Au   -0.00079    0.02040    0.18466
 13 Pd   -0.07329   -0.02165    0.05587
 14 Pd   -0.06292   -0.02057   -0.04075
 15 Pd    0.01767    0.05797   -0.03165
 16 Pd   -0.00317    0.00090    0.09441
 17 Pd   -0.02642   -0.02413    0.04474
 18 Pd   -0.01868    0.01436    0.00749
 19 Pd    0.04125   -0.05634    0.00002
 20 Pd    0.05913    0.00559   -0.10905
 21 Pd   -0.03113   -0.00585   -0.05792
 22 Pd   -0.05514    0.02482   -0.16882
 23 Pd   -0.07120   -0.08688   -0.01031
 24 Pd    0.04993   -0.07333    0.07691
 25 Au    0.13026   -0.12518    0.21379
 26 Au   -0.09224    0.08467    0.22276
 27 Pd   -0.05400    0.01397    0.02857
 28 Pd    0.06789   -0.02095   -0.03052
 29 Pd    0.01084    0.01176   -0.06971
 30 Au   -0.00648   -0.03081    0.14031
 31 Au    0.01840    0.00532    0.16576
 32 Pd   -0.08844   -0.02318    0.03092
 33 Pd   -0.01335    0.03387    0.00124
 34 Au    0.01290   -0.03012   -0.20183
 35 Pd    0.01574    0.02770   -0.02124
 36 Pd    0.05179    0.03248   -0.05967
 37 Au    0.02849   -0.09269   -0.16851
 38 Pd    0.00399    0.03204   -0.01346
 39 Pd   -0.04555   -0.08898   -0.09685
 40 Au    0.09559    0.04504    0.13831
 41 Pd    0.02076   -0.09822    0.08446
 42 Au   -0.11275    0.10145    0.13266
 43 Pd    0.07938    0.11088   -0.03012
 44 Pd   -0.00954    0.04138   -0.06648
 45 Pd    0.07930    0.07636    0.02388
 46 Pd    0.05518    0.02892   -0.07317
 47 Au   -0.00459   -0.02578    0.22454
 48 Pd    0.00444    0.04434    0.00164
 49 Pd    0.03341   -0.02276    0.04078
 50 Pd    0.02430    0.04665    0.00600
 51 Pd   -0.04705   -0.06590    0.08553
 52 Pd   -0.04055    0.02722   -0.06607
 53 Pd    0.00315    0.01016    0.01018
 54 Pd    0.00656   -0.07145   -0.04813
 55 Pd    0.11242    0.05748   -0.17131
 56 Pd    0.10478    0.00665   -0.05704
 57 Pd   -0.00125   -0.08750   -0.02222
 58 Pd   -0.06489   -0.08573    0.01676
 59 Pd   -0.07346    0.02423    0.00856
 60 Pd   -0.00892   -0.01624    0.02037
 61 Pd   -0.09805   -0.05773   -0.00469
 62 Pd   -0.04089   -0.05026   -0.00024
 63 Pd    0.03182   -0.01605   -0.07667

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.738772   -0.008833    9.905292    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134177    2.482522   10.008224    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565974    0.000365   10.005513    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945165    2.450634   10.001549    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.364368    3.278776   12.309321    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952661    0.804410   12.318691    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.525660    3.286282   12.318767    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.167464    0.836922   12.282388    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.582498    1.671105   14.618404    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944912    4.102049   14.636221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.346896    1.632746   14.644731    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.767604    4.098806   14.628145    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.216409    4.903955   17.046937    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.753832    2.446899   16.963340    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.345052    4.898107   16.939544    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969438    2.476527   16.935256    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535984    4.917773   10.021318    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953850    7.338455   10.009665    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.373319    4.926951    9.998407    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809171    7.352251   10.010657    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.232787    8.194521   12.279150    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793606    5.742793   12.298487    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375036    8.154131   12.303172    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.940334    5.741513   12.322053    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.336659    6.524437   14.619229    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.791943    9.005084   14.607034    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.235990    6.545598   14.603651    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.675585    9.025649   14.606571    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396425   -0.005556   16.938714    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.677665    7.377096   16.956722    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.567114    0.025125   17.042562    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.760633    7.364172   17.066328    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.351799   -0.008217   10.010096    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793592    2.470273    9.994395    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.827800   -0.010953    9.904831    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285487    2.498650    9.988515    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.722070    3.313144   12.296917    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.285208    0.816557   12.304795    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222054    3.309331   12.303659    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.757096    0.794159   12.312043    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.167417    1.635456   14.646203    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.657384    4.109738   14.602951    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.732289    1.671169   14.645582    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.144218    4.127155   14.620159    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536752    4.920011   16.928471    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.146470    2.488072   16.962787    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.733214    4.932994   16.938654    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.294657    2.452532   17.066975    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219833    4.922526   10.011987    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639450    7.369220   10.018483    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706413    4.920137   10.012373    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107330    7.350956   10.019739    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.520938    8.158137   12.334594    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120662    5.734394   12.325842    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052754    8.183447   12.318083    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.655838    5.735583   12.283916    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.088426    6.556521   14.615675    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458883    8.980999   14.624965    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533377    6.543459   14.629783    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.925826    8.966384   14.641421    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.680070   -0.008610   16.981827    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.929490    7.364176   16.941208    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849930   -0.032090   16.954933    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.122750    7.369397   16.926071    ( 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 22:57:26  -189.327954  -2.02
iter:   2 23:00:19  -195.706688  -1.91  -2.06
iter:   3 23:03:09  -187.946658  -2.29  -1.86
iter:   4 23:06:01  -186.047596  -3.05  -2.17
iter:   5 23:08:50  -185.773841  -3.59  -2.57
iter:   6 23:11:27  -185.736113c -3.98  -2.86
iter:   7 23:14:08  -185.724170c -4.31  -2.99
iter:   8 23:16:43  -185.716195c -4.32  -3.10
iter:   9 23:19:24  -185.718603c -4.67  -3.22
iter:  10 23:22:05  -185.713121c -5.16  -3.24
iter:  11 23:24:48  -185.712857c -5.46  -3.38
iter:  12 23:27:30  -185.711769c -5.69  -3.43
iter:  13 23:30:14  -185.710832c -5.36  -3.50
iter:  14 23:32:54  -185.710463c -5.66  -3.65
iter:  15 23:35:21  -185.711135c -6.16  -3.69
iter:  16 23:37:50  -185.710300c -6.28  -3.71
iter:  17 23:40:16  -185.710449c -6.05  -3.76
iter:  18 23:42:37  -185.710442c -6.10  -3.89
iter:  19 23:44:43  -185.710018c -6.25  -3.89
iter:  20 23:46:50  -185.710007c -6.66  -4.13c
iter:  21 23:49:17  -185.710369c -6.71  -4.20c
iter:  22 23:51:57  -185.709999c -7.07  -4.16c
iter:  23 23:54:39  -185.710112c -6.95  -4.31c
iter:  24 23:57:19  -185.710115c -7.17  -4.41c
iter:  25 23:59:58  -185.710113c -7.70c -4.50c

Converged after 25 iterations.

Dipole moment: (-32.850077, 0.866821, -0.030824) |e|*Ang

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

Kinetic:       -329.791434
Potential:      +49.904142
External:        +0.000000
XC:            +100.725414
Entropy (-ST):   -3.663953
Local:           -4.716258
--------------------------
Free energy:   -187.542089
Extrapolated:  -185.710113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45061    1.37183
  0   481     -0.44828    1.36179
  0   482     -0.43974    1.32410
  0   483     -0.41488    1.20879

  1   480     -0.38880    1.08136
  1   481     -0.38233    1.04913
  1   482     -0.36769    0.97600
  1   483     -0.35391    0.90735


Fermi level: -0.37250

No gap

Forces in eV/Ang:
  0 Au   -0.01201    0.00334   -0.14119
  1 Pd    0.00200    0.02788   -0.04796
  2 Pd    0.01332   -0.00472   -0.08906
  3 Pd   -0.01140    0.00602   -0.00898
  4 Au    0.02909   -0.01934    0.01585
  5 Pd    0.00557    0.01616    0.00777
  6 Pd    0.00833    0.00341    0.01548
  7 Pd   -0.07106   -0.02007    0.02242
  8 Pd   -0.10419   -0.05931    0.02454
  9 Pd    0.00666    0.01112   -0.06256
 10 Pd    0.07049    0.02191   -0.04742
 11 Pd    0.04077    0.01207    0.04224
 12 Au    0.00486   -0.00231    0.08798
 13 Pd   -0.00312    0.00031    0.04312
 14 Pd   -0.00881    0.01587    0.01085
 15 Pd   -0.01281    0.01518    0.03023
 16 Pd    0.00177    0.00046    0.01564
 17 Pd   -0.03026    0.01273    0.00052
 18 Pd   -0.01953   -0.00880   -0.02306
 19 Pd    0.02102   -0.00505   -0.05500
 20 Pd   -0.02379   -0.01475    0.05149
 21 Pd    0.01150    0.00479    0.05268
 22 Pd    0.01078    0.06808   -0.02175
 23 Pd   -0.01486   -0.00953    0.02715
 24 Pd    0.03757    0.04496    0.03419
 25 Au   -0.01433    0.05751    0.05436
 26 Au    0.02364   -0.04310    0.08140
 27 Pd   -0.06524   -0.02757    0.03179
 28 Pd    0.01748   -0.01419   -0.01058
 29 Pd   -0.00804    0.00210   -0.05642
 30 Au   -0.00623   -0.00850    0.06967
 31 Au    0.00047   -0.00961    0.11174
 32 Pd   -0.00891   -0.01561   -0.02180
 33 Pd   -0.00667    0.00503    0.01157
 34 Au    0.01057   -0.00896   -0.11259
 35 Pd    0.00916   -0.01750   -0.02040
 36 Pd    0.00002   -0.05451    0.02923
 37 Au    0.00457   -0.01367   -0.06837
 38 Pd   -0.01154   -0.04596    0.05259
 39 Pd    0.06298   -0.00034   -0.02342
 40 Au    0.02729    0.01413    0.00221
 41 Pd   -0.04491    0.02933    0.08846
 42 Au    0.01909   -0.06343    0.00221
 43 Pd   -0.00035   -0.03765   -0.03287
 44 Pd    0.00336    0.01814    0.01630
 45 Pd    0.04267    0.03021   -0.00010
 46 Pd   -0.00704   -0.00163   -0.04950
 47 Au   -0.01691   -0.00091    0.14498
 48 Pd   -0.00059    0.01293   -0.04624
 49 Pd    0.02051   -0.00513   -0.07450
 50 Pd    0.02748    0.01349   -0.07865
 51 Pd   -0.01041   -0.01427    0.01292
 52 Pd   -0.00050    0.05443   -0.07313
 53 Pd    0.01848    0.00817   -0.00331
 54 Pd   -0.00841   -0.01659    0.00265
 55 Pd   -0.01927    0.02565    0.07664
 56 Pd   -0.08615   -0.02047   -0.05630
 57 Pd    0.00404    0.04159   -0.05605
 58 Pd    0.04336    0.00119   -0.04037
 59 Pd    0.04663    0.04331   -0.04995
 60 Pd    0.01026   -0.00808   -0.01237
 61 Pd   -0.02309   -0.03460    0.00956
 62 Pd   -0.01217   -0.00200    0.02028
 63 Pd    0.00247   -0.01057    0.00168

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.739010   -0.009166    9.878973    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135697    2.488777   10.003337    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571160   -0.000181    9.994906    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.942419    2.450725   10.001505    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.364481    3.276936   12.309456    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953402    0.805763   12.319119    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526784    3.289246   12.320329    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.162275    0.836565   12.278198    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.576131    1.666451   14.621620    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943713    4.104157   14.627764    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.350162    1.635330   14.640126    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770310    4.102292   14.634410    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.217024    4.903638   17.066746    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.749371    2.445828   16.970342    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.340738    4.898504   16.939159    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969009    2.480742   16.937078    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.535902    4.918009   10.026627    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949490    7.337503   10.011375    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370411    4.926963    9.995893    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.813303    7.349190   10.004974    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.232540    8.193162   12.280228    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793990    5.743661   12.302027    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374738    8.160529   12.295684    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.935868    5.738626   12.325153    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.340039    6.526165   14.624303    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.793407    9.008155   14.617234    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.237452    6.542462   14.616972    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.669026    9.023683   14.609472    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.401150   -0.007997   16.936110    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.679364    7.377898   16.948869    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.567691    0.024709   17.058932    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.759272    7.362794   17.089387    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.347184   -0.011016   10.008942    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792362    2.472391    9.995443    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.827369   -0.013319    9.881855    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287033    2.499556    9.985048    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.724440    3.309721   12.297664    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.286541    0.812511   12.292102    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221226    3.306666   12.308593    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.761025    0.790532   12.306665    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.170431    1.638059   14.650636    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.654070    4.111323   14.613520    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.733183    1.668288   14.649839    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.147427    4.127371   14.614941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536729    4.923403   16.927463    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.154685    2.495075   16.964035    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.735459    4.934513   16.930541    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.293211    2.451517   17.095339    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220142    4.925536   10.007411    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642939    7.367905   10.012035    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710373    4.923142   10.004246    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104223    7.346535   10.024429    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.518849    8.163258   12.325547    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122822    5.735609   12.326203    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051985    8.179332   12.317227    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.657686    5.740051   12.286521    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.083214    6.554552   14.606872    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458659    8.981942   14.617569    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536312    6.540908   14.625417    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.927518    8.969587   14.636375    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.679831   -0.010398   16.982602    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.922831    7.358355   16.941682    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.846722   -0.035298   16.957467    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.123930    7.367645   16.923016    ( 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 00:03:47  -186.066569  -2.80
iter:   2 00:06:24  -185.865055  -3.05  -2.57
iter:   3 00:09:01  -185.812058c -3.86  -2.83
iter:   4 00:11:41  -185.752107c -4.39  -2.84
iter:   5 00:14:20  -185.741761c -4.93  -3.11
iter:   6 00:16:57  -185.738424c -4.77  -3.31
iter:   7 00:19:35  -185.737850c -5.31  -3.47
iter:   8 00:22:15  -185.736842c -5.41  -3.56
iter:   9 00:24:55  -185.737306c -5.93  -3.67
iter:  10 00:27:32  -185.737034c -5.91  -3.72
iter:  11 00:30:15  -185.737550c -5.88  -3.69
iter:  12 00:32:56  -185.736504c -6.18  -3.74
iter:  13 00:35:35  -185.736350c -6.46  -3.97
iter:  14 00:38:17  -185.736159c -6.78  -4.04c
iter:  15 00:40:57  -185.736475c -6.73  -4.10c
iter:  16 00:43:36  -185.736024c -6.72  -4.16c
iter:  17 00:46:12  -185.736167c -6.83  -4.17c
iter:  18 00:48:47  -185.736050c -7.12  -4.29c
iter:  19 00:51:22  -185.736040c -7.46c -4.40c

Converged after 19 iterations.

Dipole moment: (-31.766822, 1.611197, -0.033288) |e|*Ang

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

Kinetic:       -334.124081
Potential:      +53.521940
External:        +0.000000
XC:            +101.433527
Entropy (-ST):   -3.658104
Local:           -4.738373
--------------------------
Free energy:   -187.565092
Extrapolated:  -185.736040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45328    1.36954
  0   481     -0.45033    1.35678
  0   482     -0.44268    1.32295
  0   483     -0.41753    1.20616

  1   480     -0.39090    1.07585
  1   481     -0.38517    1.04731
  1   482     -0.37015    0.97225
  1   483     -0.35692    0.90637


Fermi level: -0.37570

No gap

Forces in eV/Ang:
  0 Au    0.01203    0.00330   -0.07035
  1 Pd   -0.01015   -0.01689   -0.03155
  2 Pd   -0.03753   -0.00092   -0.03469
  3 Pd    0.00486    0.00267   -0.01542
  4 Au    0.06264   -0.00039    0.01037
  5 Pd   -0.02149   -0.00836    0.01251
  6 Pd   -0.00931   -0.06818    0.00291
  7 Pd   -0.04494   -0.04485   -0.00594
  8 Pd   -0.04890   -0.05115    0.02134
  9 Pd    0.03904   -0.03033    0.00238
 10 Pd    0.04755    0.00327   -0.01319
 11 Pd    0.03402   -0.01121    0.04267
 12 Au   -0.00266   -0.01046    0.05461
 13 Pd    0.01578    0.00717    0.01971
 14 Pd    0.02238    0.01384    0.01683
 15 Pd   -0.00509   -0.01798    0.00255
 16 Pd    0.01025    0.00224   -0.03116
 17 Pd    0.00004    0.01756   -0.01412
 18 Pd   -0.00330   -0.00447   -0.00354
 19 Pd   -0.00553    0.01545   -0.02540
 20 Pd   -0.05188    0.00011    0.05371
 21 Pd    0.01317    0.00982    0.04837
 22 Pd    0.04619    0.03838    0.00464
 23 Pd    0.06448    0.05049    0.01197
 24 Pd    0.04939    0.08839    0.01223
 25 Au   -0.02034   -0.00856    0.01181
 26 Au   -0.04044   -0.01950    0.03175
 27 Pd   -0.03258    0.01722    0.01627
 28 Pd   -0.01634    0.00346   -0.01775
 29 Pd   -0.00858    0.00011   -0.00378
 30 Au    0.00480    0.00354    0.03987
 31 Au   -0.00687   -0.00470    0.05807
 32 Pd    0.03429    0.00421   -0.02214
 33 Pd    0.00910   -0.01157    0.01079
 34 Au   -0.00786    0.01279   -0.06789
 35 Pd   -0.00450   -0.00812   -0.00774
 36 Pd   -0.04746   -0.03181    0.02880
 37 Au   -0.00513    0.01985   -0.03961
 38 Pd    0.01546   -0.02310    0.02940
 39 Pd    0.07036    0.02268   -0.02651
 40 Au    0.04702    0.00182    0.00464
 41 Pd   -0.02771   -0.02866    0.07113
 42 Au   -0.04501   -0.01195    0.01008
 43 Pd   -0.04544   -0.06372   -0.00921
 44 Pd    0.00117   -0.00073    0.02623
 45 Pd   -0.01138   -0.00388   -0.00026
 46 Pd   -0.02812   -0.01673   -0.01975
 47 Au    0.00934   -0.00880    0.05127
 48 Pd    0.00477   -0.01641   -0.00168
 49 Pd   -0.00579   -0.00413   -0.06116
 50 Pd   -0.00790   -0.01834   -0.04253
 51 Pd    0.01042    0.01972   -0.03510
 52 Pd    0.02716    0.04910   -0.04060
 53 Pd   -0.01413   -0.00980   -0.00876
 54 Pd   -0.03104    0.03889    0.00812
 55 Pd   -0.05990   -0.04584    0.05625
 56 Pd   -0.03801   -0.00318   -0.01827
 57 Pd    0.00738    0.04171   -0.03132
 58 Pd    0.02747    0.06787   -0.03521
 59 Pd    0.03664    0.02622   -0.03730
 60 Pd   -0.00168    0.00099   -0.00038
 61 Pd    0.01974    0.01407    0.00068
 62 Pd    0.01362    0.01093    0.00194
 63 Pd   -0.01705   -0.00064   -0.00655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.741388   -0.009152    9.847787    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135609    2.491349    9.995823    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.570273   -0.000654    9.982945    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.940876    2.450928    9.999701    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.372406    3.276002   12.310186    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950677    0.805206   12.320974    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526372    3.281899   12.321520    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.153323    0.830331   12.271047    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.567658    1.656574   14.627365    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948042    4.101108   14.622294    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356877    1.637502   14.635719    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776422    4.103910   14.645737    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.216980    4.901997   17.091375    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.747318    2.445786   16.978607    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.340130    4.900268   16.940686    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968443    2.481679   16.937751    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537331    4.918558   10.026799    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.946448    7.338724   10.011083    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367834    4.926716    9.993984    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.815746    7.348545    9.997909    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225626    8.192537   12.286747    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795695    5.745737   12.310318    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.380772    8.170009   12.289007    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.941795    5.743456   12.328720    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.349842    6.539194   14.630199    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.793216    9.006422   14.628135    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.230820    6.538915   14.632873    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.659943    9.025698   14.613718    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.402804   -0.009316   16.931142    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.679915    7.378657   16.942660    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.569107    0.024909   17.078464    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757149    7.361225   17.116437    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.347931   -0.012507   10.005518    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792797    2.472601    9.997656    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.825515   -0.013388    9.853062    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287527    2.499957    9.981292    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719638    3.303939   12.301244    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.287024    0.811649   12.275572    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223330    3.302606   12.315577    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.772826    0.790052   12.297729    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.180308    1.640561   14.656450    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648582    4.106376   14.631607    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.725312    1.666999   14.656292    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143942    4.119977   14.609762    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536688    4.926036   16.929477    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.159426    2.500314   16.965317    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.733824    4.933580   16.921351    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.293926    2.449050   17.125406    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221217    4.925605   10.004719    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644718    7.366072    9.999788    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711918    4.922907    9.993233    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.103026    7.345584   10.023456    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.520865    8.173767   12.313180    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121928    5.734971   12.325369    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046837    8.181657   12.317205    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.651707    5.736519   12.293355    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.076635    6.553084   14.597682    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459454    8.987017   14.607905    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541086    6.548371   14.617637    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.932423    8.975205   14.627929    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.678920   -0.011693   16.983843    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.919916    7.356066   16.941834    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.846048   -0.036827   16.959305    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.122530    7.366216   16.918544    ( 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 00:55:14  -186.136835  -2.58
iter:   2 00:57:55  -185.991800  -2.97  -2.51
iter:   3 01:00:36  -186.142197c -3.48  -2.68
iter:   4 01:03:19  -185.772032c -3.96  -2.51
iter:   5 01:06:02  -185.764456c -4.68  -3.08
iter:   6 01:08:42  -185.759733c -4.66  -3.23
iter:   7 01:11:14  -185.758839c -4.91  -3.37
iter:   8 01:13:46  -185.758186c -5.42  -3.49
iter:   9 01:16:16  -185.759840c -5.57  -3.55
iter:  10 01:18:52  -185.761317c -5.44  -3.53
iter:  11 01:21:28  -185.757693c -5.47  -3.38
iter:  12 01:24:10  -185.756997c -6.02  -3.80
iter:  13 01:26:49  -185.757151c -6.43  -3.90
iter:  14 01:29:26  -185.756962c -6.52  -3.95
iter:  15 01:32:11  -185.757121c -6.24  -4.05c
iter:  16 01:34:55  -185.756878c -6.40  -4.06c
iter:  17 01:37:37  -185.756801c -6.69  -3.90
iter:  18 01:40:15  -185.756653c -7.06  -4.34c
iter:  19 01:42:56  -185.756715c -7.33  -4.43c
iter:  20 01:45:33  -185.756677c -7.29  -4.49c
iter:  21 01:48:10  -185.756695c -7.52c -4.57c

Converged after 21 iterations.

Dipole moment: (-31.289342, 2.008286, -0.033004) |e|*Ang

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

Kinetic:       -338.281845
Potential:      +56.870999
External:        +0.000000
XC:            +102.230942
Entropy (-ST):   -3.649112
Local:           -4.752236
--------------------------
Free energy:   -187.581251
Extrapolated:  -185.756695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45662    1.37130
  0   481     -0.45258    1.35377
  0   482     -0.44429    1.31698
  0   483     -0.41943    1.20122

  1   480     -0.39233    1.06839
  1   481     -0.38744    1.04400
  1   482     -0.37219    0.96782
  1   483     -0.36003    0.90726


Fermi level: -0.37863

No gap

Forces in eV/Ang:
  0 Au   -0.00531    0.00454   -0.02723
  1 Pd   -0.01462   -0.02754   -0.00776
  2 Pd   -0.02823   -0.00975    0.01256
  3 Pd    0.01423   -0.00211    0.00735
  4 Au    0.02450    0.01171    0.00134
  5 Pd   -0.00741   -0.01050   -0.01435
  6 Pd   -0.00334   -0.04279   -0.01378
  7 Pd   -0.01596   -0.02169    0.00453
  8 Pd   -0.01255   -0.01221    0.00223
  9 Pd    0.01382    0.00243    0.03860
 10 Pd    0.02503   -0.01165    0.00286
 11 Pd    0.00206   -0.02631    0.02358
 12 Au   -0.00654   -0.00739    0.03803
 13 Pd    0.03371    0.00168    0.00435
 14 Pd    0.01821    0.00984    0.01655
 15 Pd    0.00351   -0.01869   -0.02208
 16 Pd    0.00092    0.00106   -0.00629
 17 Pd    0.02048    0.01978   -0.02713
 18 Pd    0.01346    0.00422    0.02924
 19 Pd   -0.00899    0.01263   -0.00082
 20 Pd    0.00004   -0.00867   -0.00160
 21 Pd    0.00697   -0.00355    0.00591
 22 Pd    0.02513    0.00436    0.00001
 23 Pd    0.04952    0.03910   -0.00472
 24 Pd   -0.00869    0.02278    0.00785
 25 Au   -0.02300    0.02271    0.00050
 26 Au    0.00012   -0.01050    0.00492
 27 Pd    0.01298    0.00671    0.00120
 28 Pd   -0.02403    0.01575   -0.02153
 29 Pd   -0.01737   -0.01022    0.02917
 30 Au   -0.00933   -0.00042    0.01230
 31 Au    0.00385    0.00651    0.02722
 32 Pd    0.02229    0.00653   -0.00895
 33 Pd    0.01385   -0.01139   -0.00871
 34 Au    0.01020    0.01580   -0.03473
 35 Pd   -0.00296   -0.00457   -0.02362
 36 Pd   -0.03077    0.01007   -0.00418
 37 Au    0.00287    0.02076   -0.01566
 38 Pd    0.01631    0.00703    0.01419
 39 Pd    0.01903    0.03296   -0.01081
 40 Au   -0.00962   -0.02326    0.00433
 41 Pd   -0.01722    0.00050    0.02486
 42 Au   -0.00910   -0.02742   -0.00980
 43 Pd   -0.00190   -0.00727    0.00823
 44 Pd    0.00369   -0.00731   -0.03613
 45 Pd   -0.04083   -0.02958    0.00334
 46 Pd   -0.02012   -0.01062    0.01191
 47 Au    0.00762   -0.00978    0.00799
 48 Pd    0.00160   -0.01710    0.03742
 49 Pd   -0.02200    0.00032    0.01160
 50 Pd   -0.01825   -0.01983    0.02859
 51 Pd    0.00728    0.02178   -0.03426
 52 Pd    0.01706   -0.00731   -0.02150
 53 Pd   -0.00296   -0.01270   -0.02988
 54 Pd   -0.03478    0.02967   -0.02139
 55 Pd   -0.04046   -0.03849    0.00761
 56 Pd   -0.00072    0.01069    0.01102
 57 Pd    0.00202    0.02009   -0.00692
 58 Pd   -0.00593    0.02192   -0.01521
 59 Pd    0.00688    0.01508   -0.01909
 60 Pd    0.00167    0.00358    0.02106
 61 Pd    0.03176    0.03496   -0.01742
 62 Pd    0.02075    0.01450   -0.02057
 63 Pd   -0.01580    0.00181   -0.05139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.740960   -0.008605    9.832107    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134013    2.489720    9.992168    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.567667   -0.002137    9.979667    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.941801    2.450733   10.000368    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377020    3.276937   12.310438    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949407    0.804160   12.319514    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526304    3.275676   12.320274    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.148028    0.826162   12.268891    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.563002    1.651770   14.629786    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950404    4.101271   14.624127    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362038    1.637087   14.634128    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778676    4.101809   14.652731    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.216246    4.900766   17.105607    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.750343    2.445765   16.982481    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.341444    4.902038   16.943007    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968669    2.480421   16.935433    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537741    4.918843   10.027323    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947473    7.341477   10.007956    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368382    4.927178    9.996861    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.816024    7.349340    9.995040    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224214    8.190985   12.288035    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796954    5.745817   12.313506    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385049    8.174239   12.285581    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948356    5.748567   12.329453    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.351892    6.545168   14.633863    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.790941    9.009330   14.633490    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.229370    6.536448   14.640559    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.657882    9.026494   14.615644    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.401143   -0.008107   16.926751    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.677892    7.377668   16.943193    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.568117    0.024546   17.087461    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757204    7.361512   17.130290    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.349865   -0.012595   10.003431    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794386    2.471650    9.997252    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.826643   -0.011892    9.837649    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287617    2.499457    9.976718    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715210    3.303162   12.301552    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.287861    0.813012   12.266945    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225658    3.301979   12.319972    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778694    0.793323   12.293057    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.182355    1.638788   14.659510    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644408    4.105377   14.641309    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.722170    1.662646   14.657602    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143766    4.117688   14.608622    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537143    4.926462   16.924939    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.156980    2.499119   16.966277    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.731335    4.932311   16.919090    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.294658    2.447010   17.138724    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221694    4.924145   10.007936    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643059    7.365400    9.997364    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710784    4.921053    9.992831    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102993    7.347184   10.019973    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523034    8.176401   12.305562    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121844    5.733488   12.321381    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041125    8.184914   12.314091    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.645836    5.731947   12.296013    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.074131    6.553733   14.595244    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459907    8.990797   14.603399    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541788    6.551991   14.613191    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.934686    8.979376   14.622593    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.679016   -0.011878   16.986847    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.921869    7.358728   16.939761    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847869   -0.035905   16.957543    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120540    7.365743   16.910236    ( 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 01:51:56  -185.944446  -3.05
iter:   2 01:54:34  -185.941372  -3.27  -2.69
iter:   3 01:57:11  -185.992683c -3.71  -2.77
iter:   4 01:59:49  -185.771733c -4.18  -2.60
iter:   5 02:02:25  -185.765581c -5.08  -3.23
iter:   6 02:05:03  -185.763132c -5.14  -3.43
iter:   7 02:07:42  -185.762820c -5.36  -3.57
iter:   8 02:10:20  -185.762427c -5.77  -3.69
iter:   9 02:12:56  -185.762176c -6.18  -3.77
iter:  10 02:15:31  -185.763456c -6.04  -3.78
iter:  11 02:18:10  -185.762414c -6.00  -3.72
iter:  12 02:20:45  -185.762011c -6.50  -4.00c
iter:  13 02:23:26  -185.762173c -6.81  -4.09c
iter:  14 02:26:17  -185.762156c -7.07  -4.15c
iter:  15 02:28:50  -185.762003c -6.85  -4.21c
iter:  16 02:31:23  -185.762415c -6.80  -4.18c
iter:  17 02:34:04  -185.762118c -7.04  -4.13c
iter:  18 02:36:48  -185.761996c -7.33  -4.50c
iter:  19 02:39:36  -185.762047c -7.68c -4.61c

Converged after 19 iterations.

Dipole moment: (-31.017357, 2.089883, -0.033462) |e|*Ang

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

Kinetic:       -340.559655
Potential:      +58.765437
External:        +0.000000
XC:            +102.610316
Entropy (-ST):   -3.646618
Local:           -4.754836
--------------------------
Free energy:   -187.585356
Extrapolated:  -185.762047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45889    1.37340
  0   481     -0.45420    1.35303
  0   482     -0.44559    1.31479
  0   483     -0.42053    1.19788

  1   480     -0.39415    1.06852
  1   481     -0.38861    1.04092
  1   482     -0.37409    0.96834
  1   483     -0.36203    0.90829


Fermi level: -0.38042

No gap

Forces in eV/Ang:
  0 Au   -0.00405    0.00152    0.00481
  1 Pd   -0.00563   -0.02329    0.01047
  2 Pd   -0.01602   -0.00439    0.03190
  3 Pd    0.01068   -0.00083    0.00990
  4 Au   -0.01306    0.00854    0.01646
  5 Pd    0.00032    0.00062   -0.00592
  6 Pd    0.00271   -0.00601    0.00003
  7 Pd    0.00849   -0.00206   -0.00437
  8 Pd    0.02731    0.01990   -0.01327
  9 Pd    0.00135    0.00339    0.01107
 10 Pd   -0.01853   -0.00704   -0.00215
 11 Pd   -0.01521   -0.01169    0.01151
 12 Au   -0.00524   -0.00427    0.01825
 13 Pd    0.02261   -0.00311   -0.00066
 14 Pd    0.00813    0.00544    0.01506
 15 Pd    0.00241   -0.01462   -0.02446
 16 Pd    0.00328   -0.00248    0.00359
 17 Pd    0.02217    0.01007   -0.02533
 18 Pd    0.01354    0.00544    0.02325
 19 Pd   -0.01044    0.00572    0.01031
 20 Pd    0.00745   -0.00819    0.00672
 21 Pd    0.00200    0.00376    0.00969
 22 Pd    0.01058   -0.00859   -0.00045
 23 Pd    0.01150    0.00784   -0.00295
 24 Pd   -0.01224   -0.00923    0.00099
 25 Au    0.01304   -0.02183   -0.00925
 26 Au   -0.01109    0.01676   -0.00773
 27 Pd    0.01389    0.00048   -0.01103
 28 Pd   -0.01661    0.00953   -0.00837
 29 Pd   -0.01021   -0.00505    0.04103
 30 Au   -0.00290    0.00097   -0.00386
 31 Au    0.00762    0.00629   -0.00135
 32 Pd    0.01230    0.00757   -0.00442
 33 Pd    0.01056   -0.00355   -0.01562
 34 Au    0.00725    0.00810   -0.00261
 35 Pd   -0.00419    0.00128   -0.02293
 36 Pd    0.00258    0.01783    0.00590
 37 Au   -0.00502    0.00708   -0.00845
 38 Pd    0.00701    0.00323    0.00819
 39 Pd   -0.00442    0.00982   -0.00831
 40 Au   -0.00475   -0.00940   -0.00785
 41 Pd    0.00959   -0.01131    0.00286
 42 Au   -0.01195    0.02765   -0.01390
 43 Pd   -0.00196    0.00485   -0.00556
 44 Pd   -0.00126   -0.00421   -0.03458
 45 Pd   -0.03335   -0.02287   -0.00045
 46 Pd   -0.00428   -0.00628    0.02610
 47 Au    0.00636   -0.00086   -0.02252
 48 Pd   -0.00519   -0.01208    0.03033
 49 Pd   -0.01708   -0.00445    0.02974
 50 Pd   -0.01358   -0.00649    0.03971
 51 Pd    0.00222    0.01491   -0.02364
 52 Pd   -0.00625   -0.01729   -0.00712
 53 Pd    0.00051    0.00011   -0.01055
 54 Pd    0.00313    0.00335   -0.01381
 55 Pd   -0.00050   -0.00530    0.00669
 56 Pd    0.01775    0.00738   -0.00620
 57 Pd   -0.00154   -0.00961   -0.01800
 58 Pd   -0.01531    0.00385   -0.02174
 59 Pd   -0.01910   -0.01011   -0.01549
 60 Pd   -0.00051    0.00119    0.02879
 61 Pd    0.01366    0.02927   -0.01899
 62 Pd    0.00692   -0.00329   -0.01497
 63 Pd   -0.00240    0.00818   -0.04049

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.571    57.571   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    277.709   277.709   1.0% |
Hamiltonian:                                31.593     0.161   0.0% |
 Atomic:                                     5.604     3.782   0.0% |
  XC Correction:                             1.822     1.822   0.0% |
 Calculate atomic Hamiltonians:             19.556    19.556   0.1% |
 Communicate:                                0.045     0.045   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 6.134     6.134   0.0% |
LCAO initialization:                       307.686     0.390   0.0% |
 LCAO eigensolver:                          12.823     0.006   0.0% |
  Calculate projections:                     0.241     0.241   0.0% |
  DenseAtomicCorrection:                     0.116     0.116   0.0% |
  Distribute overlap matrix:                 0.034     0.034   0.0% |
  Orbital Layouts:                           3.237     3.237   0.0% |
  Potential matrix:                          9.068     9.068   0.0% |
  Sum over cells:                            0.120     0.120   0.0% |
 LCAO to grid:                             292.195   292.195   1.1% |
 Set positions (LCAO WFS):                   2.277     0.531   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.302     1.302   0.0% |
  ST tci:                                    0.358     0.358   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                1.004     1.004   0.0% |
Redistribute:                                0.080     0.080   0.0% |
SCF-cycle:                               26956.434  1118.767   4.0% |-|
 Davidson:                               23086.226  4394.088  15.8% |-----|
  Apply H:                                2113.335  2073.323   7.5% |--|
   HMM T:                                   40.013    40.013   0.1% |
  Subspace diag:                          3778.956     0.059   0.0% |
   calc_h_matrix:                         2718.919   677.700   2.4% ||
    Apply H:                              2041.219  1999.668   7.2% |--|
     HMM T:                                 41.552    41.552   0.1% |
   diagonalize:                             89.945    89.945   0.3% |
   rotate_psi:                             970.033   970.033   3.5% ||
  calc. matrices:                         8532.432  4334.898  15.6% |-----|
   Apply H:                               4197.535  4117.269  14.8% |-----|
    HMM T:                                  80.265    80.265   0.3% |
  diagonalize:                            2562.524  2562.524   9.2% |---|
  rotate_psi:                             1704.890  1704.890   6.1% |-|
 Density:                                 1721.740     0.013   0.0% |
  Atomic density matrices:                   6.924     6.924   0.0% |
  Mix:                                     633.497   633.497   2.3% ||
  Multipole moments:                         0.214     0.214   0.0% |
  Pseudo density:                         1081.092  1081.081   3.9% |-|
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                              957.604     4.214   0.0% |
  Atomic:                                  285.638   236.375   0.9% |
   XC Correction:                           49.263    49.263   0.2% |
  Calculate atomic Hamiltonians:           503.315   503.315   1.8% ||
  Communicate:                               0.310     0.310   0.0% |
  Poisson:                                   2.355     2.355   0.0% |
  XC 3D grid:                              161.773   161.773   0.6% |
 Orthonormalize:                            72.097     0.004   0.0% |
  calc_s_matrix:                            12.731    12.731   0.0% |
  inverse-cholesky:                          1.287     1.287   0.0% |
  projections:                              39.410    39.410   0.1% |
  rotate_psi_s:                             18.665    18.665   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      97.836    97.836   0.4% |
-------------------------------------------------------------------
Total:                                             27729.916 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 02:40:21 2023
