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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 12:29:58 2023
Arch:   x86_64
Pid:    75641
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: -13577760.494947

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.46 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:37:40  -234.798008
iter:   2 12:40:20  -218.424700  -1.32  -1.20
iter:   3 12:43:02  -229.072587  -1.25  -1.27
iter:   4 12:45:49  -205.609939  -1.04  -1.27
iter:   5 12:48:29  -195.631722  -0.87  -1.43
iter:   6 12:51:02  -187.863411  -1.93  -1.74
iter:   7 12:53:46  -183.792771  -2.07  -1.81
iter:   8 12:56:33  -182.798551  -2.41  -1.86
iter:   9 12:59:13  -184.813409  -2.05  -1.93
iter:  10 13:01:52  -181.912442  -2.60  -1.95
iter:  11 13:04:38  -181.438328  -3.03  -2.05
iter:  12 13:07:25  -181.325017  -2.97  -2.14
iter:  13 13:09:55  -181.174877c -3.02  -2.26
iter:  14 13:12:37  -181.147103c -3.46  -2.46
iter:  15 13:15:25  -181.168140c -3.66  -2.55
iter:  16 13:18:06  -181.326090c -3.66  -2.60
iter:  17 13:20:46  -181.054448c -3.73  -2.51
iter:  18 13:23:28  -181.036826c -4.00  -2.84
iter:  19 13:26:11  -181.024835c -4.24  -2.96
iter:  20 13:28:57  -181.020524c -4.67  -3.07
iter:  21 13:31:42  -181.021288c -4.69  -3.17
iter:  22 13:34:27  -181.044412c -4.63  -3.17
iter:  23 13:37:11  -181.016405c -5.04  -3.03
iter:  24 13:39:56  -181.016235c -5.63  -3.34
iter:  25 13:42:41  -181.016265c -5.71  -3.35
iter:  26 13:45:27  -181.016611c -5.66  -3.42
iter:  27 13:48:13  -181.016451c -5.90  -3.49
iter:  28 13:50:58  -181.018593c -5.84  -3.53
iter:  29 13:53:43  -181.016583c -5.86  -3.49
iter:  30 13:56:30  -181.016159c -6.07  -3.63
iter:  31 13:59:15  -181.016350c -6.08  -3.72
iter:  32 14:02:01  -181.016237c -6.32  -3.88
iter:  33 14:04:41  -181.016074c -6.79  -3.94
iter:  34 14:07:30  -181.016363c -6.64  -4.02c
iter:  35 14:10:18  -181.015798c -6.65  -3.95
iter:  36 14:13:07  -181.015625c -6.70  -4.14c
iter:  37 14:15:54  -181.015683c -7.22  -4.26c
iter:  38 14:18:42  -181.015594c -7.66c -4.31c

Converged after 38 iterations.

Dipole moment: (-31.208620, 0.141548, 0.082391) |e|*Ang

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

Kinetic:       -304.853254
Potential:      +38.337444
External:        +0.000000
XC:             +91.698798
Entropy (-ST):   -3.483461
Local:           -4.456852
--------------------------
Free energy:   -182.757324
Extrapolated:  -181.015594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.48989    1.42296
  0   470     -0.47054    1.34042
  0   471     -0.46437    1.31285
  0   472     -0.44600    1.22780

  1   469     -0.43964    1.19743
  1   470     -0.42787    1.14026
  1   471     -0.41332    1.06836
  1   472     -0.39858    0.99476


Fermi level: -0.39963

No gap

Forces in eV/Ang:
  0 Au    0.08757   -0.15199   -0.49564
  1 Pd    0.14677    0.03820   -0.12542
  2 Pd    0.04062   -0.03024   -0.05521
  3 Au   -0.20155   -0.00986   -0.43378
  4 Pd   -0.25805    0.17998    0.08386
  5 Pd   -0.02098   -0.04231    0.09873
  6 Pd    0.10755   -0.10099    0.14209
  7 Pd    0.14083    0.04007    0.28496
  8 Pd   -0.11313    0.06096   -0.04209
  9 Pd   -0.11448    0.24775    0.20219
 10 Au   -0.12540   -0.12941    0.06251
 11 Au   -0.21780    0.40237    0.57996
 12 Pd    0.01588    0.02250   -0.09246
 13 Pd    0.15299   -0.09881    0.00839
 14 Pd   -0.17208   -0.03063   -0.11223
 15 Pd    0.03573    0.05170   -0.06602
 16 Pd    0.04422   -0.14523   -0.05859
 17 Pd   -0.02114    0.29058    0.04184
 18 Pd   -0.02071   -0.14139   -0.03954
 19 Au    0.02394   -0.01667    0.01838
 20 Pd   -0.19169    0.13618   -0.02170
 21 Pd    0.01300   -0.11808    0.14713
 22 Pd    0.26704   -0.11637    0.12810
 23 Pd   -0.10434   -0.07711    0.17996
 24 Pd    0.02822   -0.06198   -0.06999
 25 Pd   -0.00471    0.04444    0.12131
 26 Pd    0.01042   -0.09747    0.09776
 27 Pd   -0.00503   -0.06534    0.02444
 28 Pd   -0.13111    0.12603   -0.09381
 29 Pd    0.09672   -0.00489   -0.05400
 30 Pd    0.09471   -0.03051   -0.22028
 31 Pd    0.00248   -0.20545    0.03274
 32 Au   -0.12726   -0.08227   -0.63752
 33 Pd   -0.10808   -0.17252   -0.10927
 34 Au    0.11940    0.01394   -0.85950
 35 Au    0.27299   -0.09117    0.23939
 36 Pd   -0.02650   -0.21791    0.39166
 37 Au   -0.06318    0.10643    0.19624
 38 Pd   -0.09603   -0.22425    0.09482
 39 Pd    0.19144   -0.19632    0.12380
 40 Pd    0.01377    0.02572    0.12929
 41 Pd    0.02125    0.00499   -0.06684
 42 Pd    0.24205   -0.09823    0.12066
 43 Pd    0.05783   -0.01331   -0.21766
 44 Pd    0.16954   -0.01536   -0.04467
 45 Au    0.00381   -0.01540    0.40909
 46 Pd   -0.14791   -0.02291   -0.03813
 47 Pd   -0.00728    0.29491   -0.10816
 48 Pd    0.06286   -0.03462   -0.02285
 49 Pd   -0.00219    0.18334   -0.19612
 50 Pd   -0.08853    0.06819   -0.13911
 51 Au    0.08717    0.19753    0.00947
 52 Au   -0.00661    0.01350   -0.00271
 53 Pd   -0.09142    0.12086    0.03508
 54 Pd   -0.07338    0.20787    0.06117
 55 Pd   -0.08376    0.17210    0.00008
 56 Pd    0.00440   -0.08192    0.12003
 57 Pd    0.16520   -0.07157    0.26302
 58 Pd   -0.03875   -0.06240   -0.03646
 59 Au   -0.00353   -0.02234    0.43304
 60 Pd   -0.07911   -0.05099   -0.23077
 61 Pd   -0.09648   -0.01490   -0.05743
 62 Pd    0.10900    0.11753   -0.12421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.711029   -0.015199    9.950436    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135714    2.461192    9.987458    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543863   -0.003024    9.994479    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.938410    2.456386    9.956622    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351524    3.294494   12.325219    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956467    0.814893   12.326705    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550556    3.266397   12.331041    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135119    0.823131   12.345328    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528487    1.644344   14.629456    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947117    4.120395   14.653884    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.364789    1.625307   14.639917    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.774314    4.135857   14.691661    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216446    4.916994   16.941251    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811392    2.447491   16.951337    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.941357    2.454309   16.939275    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543373    4.919914    9.993398    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.962987    7.357593    9.994141    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375216    4.943802   10.004184    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.794023    7.357977    9.996046    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.217252    8.189573   12.318671    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.776925    5.747486   12.314662    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.378630    8.179432   12.331545    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.985269    5.722231   12.329642    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.366896    6.545281   14.651661    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.798916    9.004166   14.626666    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214387    6.557436   14.645796    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634665    9.000618   14.643441    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.376827   -0.006534   16.952942    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.620512    7.384719   16.941116    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.549472   -0.000489   16.945098    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805565    7.369065   16.928469    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377577   -0.020545   10.003274    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.783368    2.449145    9.936248    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.853935   -0.017252    9.989073    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.295448    2.458766    9.914050    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.729571    3.267379   12.340772    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280858    0.797333   12.355999    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.208540    3.287139   12.336456    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786490    0.796699   12.326314    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.234002    1.618616   14.646045    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.634999    4.098192   14.646594    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704396    1.638747   14.626981    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.145241    4.085797   14.645731    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.545584    4.913413   16.928731    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.137991    2.455836   16.946031    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.702653    4.913205   16.991407    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.268717    2.455081   16.946685    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214130    4.944235    9.989184    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.639909    7.368654    9.997715    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702052    4.933079    9.980388    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.112183    7.378935    9.986089    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.548518    8.210993   12.317779    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.120376    5.735218   12.316562    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043245    8.203326   12.320340    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.626285    5.754655   12.322949    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.044011    6.570202   14.633674    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471591    9.002172   14.645668    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556321    6.545835   14.659967    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954690    9.004124   14.630019    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.701918   -0.002234   16.993802    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950654    7.367017   16.927421    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.855095   -0.001490   16.944755    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.131937    7.383869   16.938077    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:22:41  -195.813584  -1.52
iter:   2 14:25:34  -236.418519  -1.16  -1.75
iter:   3 14:28:31  -185.655126  -1.84  -1.47
iter:   4 14:31:25  -181.981041  -2.40  -2.11
iter:   5 14:34:19  -181.542700  -3.00  -2.40
iter:   6 14:37:15  -181.493010  -3.18  -2.57
iter:   7 14:40:10  -181.444756c -3.70  -2.58
iter:   8 14:43:02  -181.378425c -3.73  -2.67
iter:   9 14:45:55  -181.330426c -3.96  -2.76
iter:  10 14:48:49  -181.326112c -4.33  -2.99
iter:  11 14:51:42  -181.320010c -4.87  -3.06
iter:  12 14:54:35  -181.318023c -5.08  -3.15
iter:  13 14:57:25  -181.314653c -4.59  -3.20
iter:  14 15:00:17  -181.317536c -5.15  -3.31
iter:  15 15:03:08  -181.313943c -5.08  -3.32
iter:  16 15:05:57  -181.311374c -5.64  -3.38
iter:  17 15:08:49  -181.311482c -5.62  -3.59
iter:  18 15:11:40  -181.310577c -5.84  -3.56
iter:  19 15:14:32  -181.310490c -5.94  -3.74
iter:  20 15:17:24  -181.311161c -5.75  -3.78
iter:  21 15:20:14  -181.310516c -6.36  -3.87
iter:  22 15:23:03  -181.310680c -6.29  -3.92
iter:  23 15:25:58  -181.310539c -6.74  -4.15c
iter:  24 15:28:50  -181.310664c -6.84  -4.24c
iter:  25 15:31:41  -181.310657c -7.21  -4.30c
iter:  26 15:34:35  -181.310743c -7.19  -4.36c
iter:  27 15:37:34  -181.310647c -7.20  -4.36c
iter:  28 15:40:25  -181.310763c -7.12  -4.31c
iter:  29 15:43:20  -181.310718c -7.53c -4.60c

Converged after 29 iterations.

Dipole moment: (-31.965175, 2.530726, 0.096966) |e|*Ang

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

Kinetic:       -317.739716
Potential:      +49.105078
External:        +0.000000
XC:             +93.549313
Entropy (-ST):   -3.483493
Local:           -4.483646
--------------------------
Free energy:   -183.052464
Extrapolated:  -181.310718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49584    1.42178
  0   470     -0.47829    1.34707
  0   471     -0.46922    1.30661
  0   472     -0.45139    1.22377

  1   469     -0.44721    1.20381
  1   470     -0.43395    1.13951
  1   471     -0.42039    1.07252
  1   472     -0.40110    0.97620


Fermi level: -0.40586

No gap

Forces in eV/Ang:
  0 Au    0.01703   -0.03098   -0.13751
  1 Pd   -0.00490    0.01408   -0.00338
  2 Pd    0.00811   -0.04599    0.01403
  3 Au   -0.00355   -0.00214   -0.20348
  4 Pd    0.01206   -0.02935   -0.01302
  5 Pd    0.00365    0.03800   -0.03603
  6 Pd    0.12346   -0.01224   -0.01788
  7 Pd    0.00690   -0.07874   -0.03497
  8 Pd   -0.00963   -0.01917    0.01204
  9 Pd    0.01929    0.03858    0.12436
 10 Au    0.02818    0.08532    0.01383
 11 Au   -0.17170    0.01890    0.22358
 12 Pd    0.08004    0.03783    0.06236
 13 Pd    0.05584   -0.11545    0.00175
 14 Pd   -0.06651   -0.04189   -0.07295
 15 Pd    0.00926    0.04725    0.02752
 16 Pd   -0.01226   -0.05335    0.01599
 17 Pd   -0.00396    0.04716    0.01466
 18 Pd    0.01302   -0.00779   -0.02213
 19 Au   -0.03337    0.01560   -0.04305
 20 Pd   -0.01518    0.00230    0.08505
 21 Pd    0.03199    0.01014   -0.02142
 22 Pd   -0.04050    0.02568    0.08611
 23 Pd   -0.04261    0.04435    0.12760
 24 Pd   -0.05490   -0.00471    0.05853
 25 Pd   -0.01020    0.02927   -0.02620
 26 Pd   -0.02846   -0.01511    0.02793
 27 Pd   -0.00389   -0.02566    0.05265
 28 Pd   -0.01947    0.03569   -0.01859
 29 Pd    0.01524    0.00678   -0.05334
 30 Pd    0.01897    0.01843   -0.13111
 31 Pd   -0.03790   -0.06402    0.02712
 32 Au   -0.02057    0.02060   -0.18669
 33 Pd    0.01354   -0.02124   -0.03527
 34 Au    0.02180    0.01850   -0.24641
 35 Au   -0.10025   -0.02930   -0.15638
 36 Pd    0.07794    0.08061   -0.11502
 37 Au   -0.06135   -0.04605   -0.10713
 38 Pd   -0.05618    0.11458   -0.02573
 39 Pd   -0.04558    0.02357    0.02757
 40 Pd    0.05684    0.05223    0.07840
 41 Pd    0.02140   -0.07926    0.16964
 42 Pd    0.01121    0.06720    0.11557
 43 Pd    0.00975   -0.00458   -0.02580
 44 Pd    0.02011   -0.03975   -0.01820
 45 Au    0.02629    0.02914    0.19297
 46 Pd   -0.00717   -0.02600   -0.01092
 47 Pd    0.00669    0.03414    0.00725
 48 Pd    0.01568    0.00429   -0.02856
 49 Pd   -0.01093    0.03713   -0.03047
 50 Pd   -0.01596    0.01403   -0.03326
 51 Au   -0.01448   -0.15805   -0.02423
 52 Au    0.08529    0.08874    0.02465
 53 Pd    0.01339    0.01461    0.03005
 54 Pd   -0.01375   -0.01314    0.03409
 55 Pd    0.02273   -0.03837    0.05399
 56 Pd    0.00522   -0.06715    0.03053
 57 Pd   -0.02173    0.00928   -0.06189
 58 Pd    0.07856   -0.05757    0.12654
 59 Au    0.00389   -0.00933    0.18757
 60 Pd    0.00448    0.01845   -0.08906
 61 Pd   -0.01908   -0.02621    0.00288
 62 Pd    0.00010    0.02039   -0.05102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714598   -0.021563    9.925342    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137717    2.463540    9.984847    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545544   -0.009030    9.995176    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.934437    2.455958    9.924767    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.348413    3.294172   12.325147    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956531    0.818670   12.324158    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.567143    3.263161   12.331417    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138422    0.814467   12.346188    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525348    1.643136   14.630147    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947395    4.129351   14.672244    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365933    1.633180   14.642664    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.750044    4.145195   14.728485    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226250    4.921892   16.947043    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820733    2.432012   16.951693    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.930411    2.448784   16.928617    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545105    4.926447    9.995509    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.962307    7.348686    9.995011    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374372    4.954533   10.006666    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.795208    7.354559    9.992716    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.213702    8.191136   12.313872    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.771742    5.750159   12.324401    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382666    8.178558   12.331588    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.985154    5.723236   12.342146    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.359986    6.549200   14.670015    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792880    9.002514   14.632399    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213090    6.561701   14.644815    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.631461    8.997102   14.648487    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.376275   -0.010738   16.959638    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.615885    7.391186   16.937252    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.552989    0.000232   16.937799    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.809491    7.370721   16.908987    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.373112   -0.031783   10.007079    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.778679    2.450147    9.902801    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.853643   -0.022819    9.982950    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.300145    2.461214    9.869586    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.722451    3.262287   12.326380    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.289665    0.803086   12.349212    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.200126    3.283534   12.327166    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.778113    0.806382   12.324923    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.231951    1.617963   14.651507    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642005    4.104861   14.658201    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.707317    1.629403   14.645990    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.150839    4.092063   14.661609    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.547763    4.912633   16.921827    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.143371    2.450836   16.943079    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.705848    4.916401   17.021577    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.265257    2.451584   16.944714    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214797    4.953494    9.988140    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642883    7.368555    9.993914    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.700713    4.940728    9.973308    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.108724    7.381805    9.979681    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.548330    8.195666   12.315063    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.130409    5.746017   12.319447    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043228    8.207194   12.324534    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623356    5.756753   12.328083    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.045241    6.568667   14.640099    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.472291    8.992738   14.651415    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556646    6.545678   14.657236    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.963356    8.996173   14.644434    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702319   -0.003738   17.023751    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.949793    7.368313   16.912757    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.851124   -0.004870   16.944086    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.133869    7.388366   16.929818    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:47:36  -186.265906  -2.12
iter:   2 15:50:29  -210.068221  -1.56  -1.97
iter:   3 15:53:19  -183.176650  -2.16  -1.63
iter:   4 15:56:15  -181.567289  -2.79  -2.32
iter:   5 15:59:11  -181.440027  -3.56  -2.71
iter:   6 16:02:07  -181.404810c -3.80  -2.86
iter:   7 16:05:04  -181.390264c -4.50  -2.96
iter:   8 16:07:54  -181.387533c -4.45  -3.11
iter:   9 16:10:46  -181.380694c -4.68  -3.15
iter:  10 16:13:41  -181.380024c -5.15  -3.34
iter:  11 16:16:32  -181.377844c -5.52  -3.38
iter:  12 16:19:19  -181.377565c -5.71  -3.50
iter:  13 16:21:59  -181.376383c -5.35  -3.56
iter:  14 16:24:54  -181.376181c -5.87  -3.61
iter:  15 16:27:46  -181.375960c -6.00  -3.78
iter:  16 16:30:39  -181.375579c -6.32  -3.69
iter:  17 16:33:16  -181.375491c -6.28  -3.88
iter:  18 16:36:09  -181.375336c -6.31  -3.82
iter:  19 16:39:11  -181.375231c -6.56  -4.05c
iter:  20 16:43:14  -181.375410c -6.38  -4.14c
iter:  21 16:47:38  -181.375266c -7.07  -4.29c
iter:  22 16:50:41  -181.375379c -7.06  -4.31c
iter:  23 16:53:45  -181.375294c -7.55c -4.43c

Converged after 23 iterations.

Dipole moment: (-31.896394, 4.413413, 0.104387) |e|*Ang

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

Kinetic:       -322.582808
Potential:      +53.075311
External:        +0.000000
XC:             +94.376576
Entropy (-ST):   -3.479162
Local:           -4.504792
--------------------------
Free energy:   -183.114875
Extrapolated:  -181.375294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49884    1.41487
  0   470     -0.48454    1.35395
  0   471     -0.47206    1.29825
  0   472     -0.45372    1.21258

  1   469     -0.45162    1.20253
  1   470     -0.43718    1.13237
  1   471     -0.42356    1.06499
  1   472     -0.40383    0.96643


Fermi level: -0.41054

No gap

Forces in eV/Ang:
  0 Au   -0.00963    0.00048   -0.06264
  1 Pd   -0.01582    0.00125    0.00463
  2 Pd   -0.00134   -0.01187   -0.01860
  3 Au    0.03371    0.00362   -0.10548
  4 Pd    0.05770   -0.00507   -0.05099
  5 Pd    0.00159    0.02950   -0.03318
  6 Pd   -0.02041    0.01963   -0.01511
  7 Pd   -0.03937    0.00466   -0.04726
  8 Pd    0.00767   -0.01345   -0.05337
  9 Pd    0.00707   -0.00907    0.03337
 10 Au    0.00704   -0.01119   -0.00564
 11 Au    0.00695   -0.00270    0.05505
 12 Pd    0.06609    0.02418    0.08375
 13 Pd    0.01286   -0.07836    0.06262
 14 Pd    0.00014   -0.03335   -0.00009
 15 Pd   -0.00505    0.00851    0.02870
 16 Pd   -0.00662    0.00366    0.00382
 17 Pd    0.00614   -0.02799    0.02548
 18 Pd    0.00932    0.01000   -0.02512
 19 Au    0.01142   -0.00480   -0.00299
 20 Pd    0.00435   -0.05484    0.10552
 21 Pd   -0.02311    0.03071   -0.03189
 22 Pd    0.00607   -0.00098    0.05930
 23 Pd   -0.00609    0.02225    0.01977
 24 Pd   -0.03245    0.02280    0.02216
 25 Pd   -0.01079   -0.02702   -0.06148
 26 Pd   -0.00002    0.04041   -0.04117
 27 Pd   -0.00755    0.00231    0.03035
 28 Pd    0.01578   -0.00242    0.02197
 29 Pd   -0.01559   -0.00100   -0.00184
 30 Pd    0.00386    0.01220   -0.01173
 31 Pd   -0.01222    0.01326   -0.00276
 32 Au    0.00774    0.01816   -0.08833
 33 Pd    0.02221    0.02059    0.00864
 34 Au   -0.02605    0.01076   -0.13094
 35 Au   -0.01234    0.03150   -0.02645
 36 Pd    0.00346    0.00567   -0.09762
 37 Au   -0.03883   -0.00285   -0.03129
 38 Pd    0.04223    0.03802   -0.04489
 39 Pd   -0.01526    0.04669   -0.08198
 40 Pd   -0.00179   -0.01124   -0.01997
 41 Pd   -0.00413   -0.01049    0.03271
 42 Pd   -0.08169    0.01170   -0.04884
 43 Pd    0.00455    0.02467    0.07581
 44 Pd   -0.03086   -0.01702    0.04077
 45 Au    0.02856    0.01401    0.12585
 46 Pd    0.03094   -0.00432    0.03087
 47 Pd    0.00376   -0.03616    0.01812
 48 Pd   -0.00069   -0.00091   -0.01884
 49 Pd    0.00530    0.00886    0.01736
 50 Pd   -0.00278   -0.00353   -0.03160
 51 Au    0.03387    0.09420    0.00739
 52 Au   -0.05841   -0.10420    0.00773
 53 Pd    0.00137   -0.00635    0.03877
 54 Pd    0.02538   -0.05371    0.02057
 55 Pd    0.01231   -0.06791    0.04203
 56 Pd    0.00658    0.02736   -0.05359
 57 Pd   -0.04071    0.01947   -0.05335
 58 Pd    0.01538    0.04391   -0.01060
 59 Au    0.00618   -0.01262    0.14579
 60 Pd   -0.00038    0.00322    0.04205
 61 Pd    0.01629   -0.02903    0.03488
 62 Pd   -0.01236   -0.02534    0.01453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715093   -0.024551    9.905865    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137166    2.464733    9.983864    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546182   -0.012843    9.992774    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.936285    2.456217    9.897731    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353336    3.294329   12.319052    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956651    0.823563   12.319524    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.571020    3.263991   12.330350    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135305    0.812167   12.341926    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524627    1.641301   14.623379    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947813    4.132659   14.684089    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.366600    1.633908   14.643245    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.741144    4.150241   14.751616    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238255    4.926839   16.959312    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.826489    2.415993   16.959840    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.925639    2.442405   16.924224    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545262    4.930130    9.999584    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961446    7.345229    9.995510    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374745    4.956285   10.011013    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796712    7.353891    9.988124    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214009    8.190999   12.311870    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.769467    5.744823   12.341214    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381231    8.181557   12.328291    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.987247    5.722878   12.354823    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.356209    6.553043   14.680013    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.786732    9.004512   14.636915    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211228    6.560010   14.637250    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630367    9.000498   14.645544    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.375090   -0.012280   16.966023    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.615573    7.393832   16.938192    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.552754    0.000337   16.934680    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.811869    7.372711   16.899406    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.369971   -0.035157   10.008254    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.777340    2.452399    9.876343    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.855817   -0.023066    9.981306    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.299114    2.463531    9.832629    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.719724    3.264015   12.319086    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293119    0.804755   12.336345    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.191850    3.282425   12.320858    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.780009    0.813544   12.319191    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.230250    1.622676   14.643647    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.644351    4.105944   14.660466    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.707942    1.624752   14.656611    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.143667    4.095294   14.661679    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.549417    4.915430   16.927907    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.142227    2.446802   16.946990    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.710648    4.919251   17.050480    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.267209    2.449667   16.947748    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215478    4.953700    9.989524    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.644179    7.368226    9.990039    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.700898    4.945525    9.971990    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.106682    7.382730    9.972655    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.553023    8.203194   12.315081    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.126521    5.736671   12.321450    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042931    8.208383   12.331150    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.625168    5.751720   12.332851    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.046823    6.560345   14.647751    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473402    8.992433   14.647255    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552419    6.547738   14.650804    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968216    8.998608   14.648052    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.703232   -0.005998   17.055237    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.949034    7.368927   16.911696    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.851289   -0.009853   16.947997    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.133541    7.387344   16.928083    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:58:34  -181.989936  -2.66
iter:   2 17:01:57  -185.867900  -2.52  -2.42
iter:   3 17:04:51  -181.583325  -2.88  -2.01
iter:   4 17:07:40  -181.420256  -3.78  -2.74
iter:   5 17:10:29  -181.414421c -4.38  -3.13
iter:   6 17:13:20  -181.410263c -4.60  -3.20
iter:   7 17:16:07  -181.406451c -5.07  -3.31
iter:   8 17:19:01  -181.405886c -5.13  -3.46
iter:   9 17:21:56  -181.405658c -5.54  -3.55
iter:  10 17:24:43  -181.405197c -5.82  -3.57
iter:  11 17:27:31  -181.404930c -5.68  -3.66
iter:  12 17:30:18  -181.404512c -6.01  -3.87
iter:  13 17:33:08  -181.404296c -6.21  -3.98
iter:  14 17:35:58  -181.404427c -6.70  -4.05c
iter:  15 17:38:46  -181.404221c -6.74  -4.14c
iter:  16 17:41:36  -181.404178c -6.87  -4.02c
iter:  17 17:44:26  -181.404011c -6.76  -4.20c
iter:  18 17:47:16  -181.403965c -7.06  -4.33c
iter:  19 17:50:04  -181.403958c -7.40c -4.41c

Converged after 19 iterations.

Dipole moment: (-31.322840, 5.839236, 0.106239) |e|*Ang

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

Kinetic:       -328.256432
Potential:      +57.843230
External:        +0.000000
XC:             +95.250925
Entropy (-ST):   -3.472052
Local:           -4.505655
--------------------------
Free energy:   -183.139984
Extrapolated:  -181.403958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50020    1.40908
  0   470     -0.48820    1.35793
  0   471     -0.47377    1.29347
  0   472     -0.45475    1.20437

  1   469     -0.45362    1.19894
  1   470     -0.43818    1.12380
  1   471     -0.42471    1.05702
  1   472     -0.40571    0.96210


Fermi level: -0.41330

No gap

Forces in eV/Ang:
  0 Au   -0.01137    0.01950   -0.01029
  1 Pd   -0.00510   -0.00668    0.01149
  2 Pd   -0.00623    0.01787   -0.01168
  3 Au    0.00754    0.00895   -0.00465
  4 Pd    0.00979   -0.02173   -0.03804
  5 Pd    0.00298    0.03773   -0.05626
  6 Pd   -0.00752   -0.00630   -0.03450
  7 Pd   -0.04295    0.02829   -0.04725
  8 Pd   -0.00906    0.02363   -0.04489
  9 Pd   -0.02585   -0.04023   -0.01323
 10 Au    0.01617   -0.00872   -0.02215
 11 Au    0.06868   -0.04809    0.02519
 12 Pd    0.05974    0.00022    0.03906
 13 Pd    0.01477   -0.04674    0.03737
 14 Pd    0.00561   -0.02179    0.01658
 15 Pd    0.00691   -0.01572    0.03094
 16 Pd   -0.00249    0.01341    0.01667
 17 Pd    0.00810   -0.02548    0.04134
 18 Pd    0.00180   -0.00922    0.02061
 19 Au   -0.00195   -0.01671   -0.00041
 20 Pd    0.01020   -0.01060    0.03308
 21 Pd    0.01122    0.01130   -0.03895
 22 Pd   -0.01467    0.00744    0.01241
 23 Pd   -0.00445    0.01501   -0.02475
 24 Pd   -0.01410    0.03437   -0.00903
 25 Pd    0.01993   -0.02051   -0.00905
 26 Pd    0.00689    0.01289   -0.03357
 27 Pd   -0.00233   -0.00597   -0.00396
 28 Pd    0.01943   -0.00809    0.00065
 29 Pd   -0.01884   -0.00498    0.00616
 30 Pd    0.01401    0.00894    0.03566
 31 Pd    0.01270    0.03636    0.00323
 32 Au    0.01775   -0.00133   -0.02070
 33 Pd    0.00553    0.03480    0.00174
 34 Au   -0.01515    0.00802   -0.02221
 35 Au   -0.05139   -0.06030   -0.00450
 36 Pd    0.01445    0.05715   -0.07783
 37 Au    0.02750   -0.00474   -0.02529
 38 Pd    0.02272    0.01641   -0.06323
 39 Pd    0.00952    0.03818   -0.04654
 40 Pd   -0.02821   -0.03859    0.01631
 41 Pd   -0.02181    0.00855   -0.02169
 42 Pd   -0.04970   -0.03942    0.01604
 43 Pd   -0.01637    0.00686    0.04776
 44 Pd   -0.02414    0.01464    0.01547
 45 Au    0.02046   -0.02191    0.02980
 46 Pd    0.02563    0.00494    0.00775
 47 Pd   -0.00515   -0.03048    0.03089
 48 Pd   -0.00687   -0.00796    0.01391
 49 Pd   -0.00143   -0.01234    0.00865
 50 Pd    0.01405   -0.00325    0.03622
 51 Au   -0.03344    0.01584   -0.01418
 52 Au   -0.00743    0.02485   -0.02430
 53 Pd    0.02795   -0.03394    0.00478
 54 Pd   -0.00555   -0.01933   -0.00781
 55 Pd   -0.01521   -0.03172    0.04487
 56 Pd    0.00056    0.05217   -0.02771
 57 Pd   -0.03041    0.01645   -0.01552
 58 Pd   -0.00512    0.08540   -0.00359
 59 Au   -0.00624   -0.01224    0.05873
 60 Pd   -0.01466    0.00791    0.05900
 61 Pd    0.02890   -0.01586   -0.00522
 62 Pd   -0.00908   -0.01588    0.01624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714230   -0.023896    9.894050    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136721    2.464561    9.984576    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545809   -0.012463    9.990267    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.937266    2.457459    9.883353    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355746    3.291771   12.311808    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957063    0.830719   12.310188    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.573134    3.262984   12.325612    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128923    0.814408   12.334583    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522655    1.643791   14.614801    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944313    4.129747   14.688752    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.368892    1.633473   14.640848    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.744475    4.147241   14.767998    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.251673    4.929198   16.969498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.831738    2.402160   16.967957    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.923316    2.436542   16.923652    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546468    4.930075   10.005331    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.960809    7.344677    9.997906    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375859    4.955007   10.018488    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797585    7.351839    9.988803    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.213591    8.188813   12.310672    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.769174    5.741888   12.352780    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382583    8.183904   12.322100    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.986539    5.723620   12.362584    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.353391    6.556705   14.682396    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.782051    9.009615   14.637775    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213082    6.557083   14.633336    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630616    9.003010   14.640561    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374276   -0.014152   16.968522    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.617413    7.394543   16.938115    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.550626   -0.000237   16.933592    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.815163    7.374748   16.898469    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370107   -0.032914   10.009526    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.778572    2.453002    9.859512    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.857151   -0.019296    9.980179    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.297330    2.465718    9.810278    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.711669    3.255946   12.314908    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.297087    0.813166   12.321189    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.191578    3.281248   12.314633    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.782850    0.818881   12.308604    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.231059    1.629150   14.635166    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642090    4.101809   14.664773    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.705546    1.623336   14.659246    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.135248    4.091588   14.665491    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.548139    4.917305   16.935585    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.139346    2.446784   16.950188    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.715484    4.917632   17.068739    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.270802    2.449260   16.949680    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215088    4.951047    9.993900    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.644122    7.366962    9.990075    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.700653    4.946680    9.971670    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.107334    7.383020    9.974062    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.550433    8.207140   12.312960    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.124947    5.737492   12.319189    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046404    8.204837   12.334708    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.624706    5.747806   12.334157    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.045328    6.553147   14.657213    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473963    8.998336   14.642706    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547084    6.550574   14.646549    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.970048    9.010165   14.650139    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702765   -0.008662   17.078372    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.946560    7.370240   16.917495    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.854701   -0.014177   16.948597    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.132570    7.385443   16.928653    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:54:08  -181.767041  -2.74
iter:   2 17:57:00  -182.265861  -2.95  -2.53
iter:   3 17:59:49  -181.775675  -3.22  -2.39
iter:   4 18:02:38  -181.430541  -3.98  -2.51
iter:   5 18:05:27  -181.424056c -4.70  -3.16
iter:   6 18:08:20  -181.419701c -4.87  -3.29
iter:   7 18:11:12  -181.417317c -4.88  -3.39
iter:   8 18:14:02  -181.417060c -5.44  -3.56
iter:   9 18:16:50  -181.416741c -5.82  -3.62
iter:  10 18:19:35  -181.420398c -5.56  -3.71
iter:  11 18:22:22  -181.416700c -5.71  -3.52
iter:  12 18:25:12  -181.416659c -6.40  -3.95
iter:  13 18:28:00  -181.416683c -6.66  -4.05c
iter:  14 18:30:46  -181.416481c -6.77  -4.06c
iter:  15 18:33:33  -181.416440c -6.77  -4.15c
iter:  16 18:36:16  -181.416573c -6.94  -4.25c
iter:  17 18:39:02  -181.416346c -7.13  -4.17c
iter:  18 18:41:49  -181.416362c -7.12  -4.38c
iter:  19 18:44:35  -181.416395c -7.45c -4.52c

Converged after 19 iterations.

Dipole moment: (-30.233773, 6.836565, 0.103710) |e|*Ang

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

Kinetic:       -330.678677
Potential:      +59.802339
External:        +0.000000
XC:             +95.703122
Entropy (-ST):   -3.468189
Local:           -4.509085
--------------------------
Free energy:   -183.150490
Extrapolated:  -181.416395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50100    1.40355
  0   470     -0.49049    1.35866
  0   471     -0.47480    1.28847
  0   472     -0.45577    1.19907

  1   469     -0.45477    1.19422
  1   470     -0.43870    1.11585
  1   471     -0.42569    1.05132
  1   472     -0.40805    0.96314


Fermi level: -0.41542

No gap

Forces in eV/Ang:
  0 Au   -0.00454    0.00678   -0.00854
  1 Pd   -0.00611    0.00096   -0.01382
  2 Pd   -0.00614    0.01061   -0.01045
  3 Au    0.00447    0.00883    0.00987
  4 Pd    0.00648   -0.00058    0.01101
  5 Pd   -0.00347   -0.02005   -0.02720
  6 Pd   -0.04306    0.02376   -0.01253
  7 Pd    0.00771   -0.00987   -0.02081
  8 Pd   -0.00325    0.00642   -0.00781
  9 Pd   -0.00766   -0.01547   -0.03193
 10 Au    0.00007    0.00342   -0.01897
 11 Au    0.01483   -0.01646   -0.00448
 12 Pd    0.02694   -0.00506    0.02262
 13 Pd    0.00782   -0.01845    0.01837
 14 Pd    0.00823   -0.01553    0.00747
 15 Pd    0.01142   -0.01861    0.01229
 16 Pd    0.00457    0.01931    0.01450
 17 Pd    0.00646   -0.01632    0.03158
 18 Pd   -0.00401   -0.00415    0.02829
 19 Au    0.01008    0.02368    0.00932
 20 Pd   -0.00264   -0.00758    0.00756
 21 Pd   -0.01411    0.00667    0.00058
 22 Pd   -0.00829    0.00981    0.00302
 23 Pd   -0.00270   -0.00320   -0.01968
 24 Pd    0.00999    0.01156   -0.01529
 25 Pd    0.00279    0.00481    0.04452
 26 Pd   -0.00547    0.00442   -0.01771
 27 Pd    0.00004   -0.01294   -0.02760
 28 Pd    0.01789   -0.00599   -0.00267
 29 Pd   -0.01782    0.00059   -0.00975
 30 Pd    0.00810    0.00003    0.02695
 31 Pd    0.00876    0.02002   -0.01292
 32 Au    0.00847    0.00434   -0.00897
 33 Pd    0.00457    0.01834   -0.02762
 34 Au    0.00143    0.01147   -0.00737
 35 Au    0.01509    0.03862    0.01338
 36 Pd   -0.02673   -0.02192   -0.03079
 37 Au    0.00010    0.01885   -0.01149
 38 Pd    0.00538   -0.00361   -0.02987
 39 Pd    0.00506   -0.00239   -0.00963
 40 Pd   -0.00991   -0.01393    0.01201
 41 Pd   -0.00913    0.00106   -0.01815
 42 Pd   -0.01165   -0.01403   -0.00732
 43 Pd   -0.01279    0.00299    0.00796
 44 Pd   -0.00451   -0.00150    0.00959
 45 Au    0.01258   -0.01850    0.00164
 46 Pd    0.01503   -0.01052    0.02090
 47 Pd   -0.00919   -0.01594    0.01349
 48 Pd   -0.00119    0.00228    0.02648
 49 Pd   -0.00193   -0.02623    0.01049
 50 Pd    0.00746    0.00458    0.02487
 51 Au    0.02250    0.02959    0.01329
 52 Au   -0.02660   -0.03445    0.02485
 53 Pd   -0.01663   -0.00541   -0.00587
 54 Pd    0.01223   -0.00963    0.00242
 55 Pd   -0.00885   -0.00735    0.00660
 56 Pd    0.00113    0.03139    0.00507
 57 Pd    0.00216    0.00943    0.03915
 58 Pd   -0.01657    0.02990   -0.02709
 59 Au    0.00369   -0.00560    0.00068
 60 Pd   -0.01139   -0.00042    0.01834
 61 Pd    0.02001   -0.00246   -0.02010
 62 Pd   -0.00243   -0.00257    0.01114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.713501   -0.022991    9.889434    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135778    2.464683    9.983147    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544994   -0.011301    9.988445    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.938135    2.458843    9.879913    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357336    3.290790   12.311107    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956784    0.830421   12.304216    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569098    3.265552   12.322693    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128126    0.813403   12.329830    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521743    1.645103   14.611671    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942611    4.127194   14.686683    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.369709    1.634259   14.637973    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.746381    4.144373   14.772659    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.258861    4.929393   16.975266    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.834281    2.395744   16.972316    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.923433    2.432928   16.924083    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548192    4.928037   10.008500    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961107    7.346648   10.000392    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376919    4.952812   10.024319    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797409    7.350820    9.992293    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214510    8.191162   12.311249    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.768792    5.740154   12.357184    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381407    8.185430   12.320351    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.985026    5.725178   12.365373    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.352152    6.557550   14.681219    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.781723    9.012363   14.636491    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213863    6.557013   14.637463    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.629878    9.004172   14.637210    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374048   -0.016302   16.966120    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.620013    7.394133   16.937721    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547954   -0.000282   16.931889    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.817062    7.375399   16.900904    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.371006   -0.030140   10.008434    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.779872    2.453823    9.853334    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.858169   -0.016120    9.976435    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.297085    2.467762    9.802636    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.710709    3.258328   12.314511    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.295336    0.813277   12.312714    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.191246    3.282918   12.310972    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.784008    0.820542   12.302034    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.231565    1.630788   14.631847    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.640578    4.099289   14.667697    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.703911    1.622689   14.658644    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.131566    4.089298   14.666158    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.546283    4.918142   16.938543    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.138065    2.446410   16.952113    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.718406    4.915131   17.074549    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273591    2.447770   16.952661    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213917    4.948466    9.996768    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.644013    7.366937    9.993135    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.700301    4.943936    9.972780    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.108365    7.383686    9.977327    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.552327    8.210841   12.313864    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.121775    5.734031   12.321696    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045441    8.203262   12.335078    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.626013    5.745455   12.334935    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.044019    6.550087   14.660787    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.474271    9.003373   14.642211    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.545744    6.552537   14.649694    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.968955    9.016564   14.648095    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.703105   -0.010077   17.085322    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.944594    7.370655   16.920894    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.857958   -0.015743   16.946378    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.131972    7.384681   16.929942    ( 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 18:48:38  -181.691386  -3.24
iter:   2 18:51:25  -184.332544  -2.77  -2.58
iter:   3 18:54:12  -181.462156  -3.20  -2.11
iter:   4 18:57:00  -181.423987  -4.13  -3.04
iter:   5 18:59:48  -181.422718c -4.83  -3.44
iter:   6 19:02:39  -181.420832c -5.41  -3.50
iter:   7 19:05:27  -181.420101c -5.42  -3.62
iter:   8 19:08:12  -181.419796c -5.79  -3.78
iter:   9 19:10:54  -181.419906c -6.23  -3.86
iter:  10 19:13:36  -181.419636c -6.36  -3.96
iter:  11 19:16:07  -181.419901c -6.21  -4.02c
iter:  12 19:18:45  -181.419712c -6.79  -4.23c
iter:  13 19:21:21  -181.419836c -7.04  -4.29c
iter:  14 19:23:58  -181.419698c -7.09  -4.32c
iter:  15 19:26:36  -181.419759c -7.17  -4.42c
iter:  16 19:29:10  -181.419612c -7.29  -4.45c
iter:  17 19:31:44  -181.419632c -7.61c -4.72c

Converged after 17 iterations.

Dipole moment: (-29.744236, 6.982191, 0.102756) |e|*Ang

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

Kinetic:       -331.066333
Potential:      +60.086311
External:        +0.000000
XC:             +95.802089
Entropy (-ST):   -3.467971
Local:           -4.507714
--------------------------
Free energy:   -183.153618
Extrapolated:  -181.419632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50170    1.40280
  0   470     -0.49136    1.35861
  0   471     -0.47564    1.28828
  0   472     -0.45644    1.19799

  1   469     -0.45544    1.19322
  1   470     -0.43898    1.11286
  1   471     -0.42643    1.05055
  1   472     -0.40915    0.96422


Fermi level: -0.41631

No gap

Forces in eV/Ang:
  0 Au    0.00222    0.00516   -0.01246
  1 Pd   -0.00455   -0.00350   -0.01822
  2 Pd   -0.00574    0.00555   -0.01759
  3 Au    0.00341    0.00048    0.01475
  4 Pd   -0.01564   -0.00112    0.01593
  5 Pd    0.00143   -0.00394   -0.00195
  6 Pd   -0.01254   -0.00311   -0.00273
  7 Pd   -0.00123    0.01062   -0.00190
  8 Pd   -0.00027   -0.00014   -0.00235
  9 Pd   -0.00932    0.00025   -0.02388
 10 Au   -0.00878   -0.00324   -0.01419
 11 Au    0.00710    0.00696    0.00277
 12 Pd    0.00442   -0.01443    0.00734
 13 Pd    0.00436   -0.00097   -0.00175
 14 Pd    0.00741   -0.00718   -0.00264
 15 Pd    0.00396    0.00130    0.00339
 16 Pd    0.00205    0.00868    0.00577
 17 Pd    0.00016   -0.00324    0.01600
 18 Pd   -0.00124    0.00194    0.02566
 19 Au   -0.00539   -0.01166    0.00968
 20 Pd    0.00728    0.01982    0.00076
 21 Pd    0.00374    0.00130    0.01615
 22 Pd   -0.01230    0.00582   -0.00679
 23 Pd    0.00452    0.00208   -0.00275
 24 Pd    0.00462   -0.00875   -0.00910
 25 Pd   -0.00743    0.00522    0.02844
 26 Pd    0.00232    0.00147    0.00459
 27 Pd    0.00086   -0.00756   -0.02788
 28 Pd    0.01499   -0.00293    0.00641
 29 Pd   -0.00448   -0.00081   -0.01088
 30 Pd   -0.00444   -0.00099    0.01537
 31 Pd    0.00628    0.00568   -0.02292
 32 Au    0.00117    0.00120   -0.00908
 33 Pd   -0.00013    0.00401   -0.03449
 34 Au    0.00678    0.00196    0.00213
 35 Au   -0.00254   -0.01315    0.01519
 36 Pd   -0.01070    0.00735    0.00016
 37 Au    0.00909   -0.00023    0.00664
 38 Pd   -0.00670   -0.01114   -0.00489
 39 Pd    0.00408   -0.00508   -0.00220
 40 Pd   -0.00592   -0.00434    0.00513
 41 Pd   -0.00348    0.00483   -0.03259
 42 Pd    0.01096   -0.00286    0.01053
 43 Pd   -0.00608   -0.00926   -0.01054
 44 Pd    0.00488   -0.00767    0.00255
 45 Au    0.00517   -0.01086   -0.00097
 46 Pd    0.00615   -0.01398    0.01578
 47 Pd   -0.00369    0.00413   -0.00286
 48 Pd    0.00343   -0.00036    0.02061
 49 Pd    0.00142   -0.00657   -0.00021
 50 Pd    0.00393   -0.00147    0.03188
 51 Au   -0.01706   -0.00510    0.00845
 52 Au    0.00776    0.02620    0.02287
 53 Pd    0.00768    0.00348   -0.00411
 54 Pd   -0.01490    0.01785    0.01619
 55 Pd    0.00062    0.01611   -0.01050
 56 Pd   -0.00940   -0.00174    0.00096
 57 Pd    0.00312    0.00491    0.03036
 58 Pd   -0.00153   -0.01005   -0.01245
 59 Au    0.00365   -0.00756   -0.01931
 60 Pd    0.00464    0.00416   -0.00214
 61 Pd    0.00988    0.00468   -0.01209
 62 Pd   -0.00335    0.00316    0.01290

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.040    57.039   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    290.293   290.293   1.1% |
Hamiltonian:                                34.876     0.165   0.0% |
 Atomic:                                     6.208     4.720   0.0% |
  XC Correction:                             1.488     1.488   0.0% |
 Calculate atomic Hamiltonians:             21.627    21.627   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.098     0.098   0.0% |
 XC 3D grid:                                 6.775     6.775   0.0% |
LCAO initialization:                       270.700     0.393   0.0% |
 LCAO eigensolver:                          10.441     0.004   0.0% |
  Calculate projections:                     0.192     0.192   0.0% |
  DenseAtomicCorrection:                     0.109     0.109   0.0% |
  Distribute overlap matrix:                 0.023     0.023   0.0% |
  Orbital Layouts:                           1.954     1.954   0.0% |
  Potential matrix:                          8.048     8.048   0.0% |
  Sum over cells:                            0.109     0.109   0.0% |
 LCAO to grid:                             257.552   257.552   1.0% |
 Set positions (LCAO WFS):                   2.315     0.550   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.310     1.310   0.0% |
  ST tci:                                    0.366     0.366   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.848     0.848   0.0% |
Redistribute:                                0.095     0.095   0.0% |
SCF-cycle:                               24596.885   785.979   3.1% ||
 Davidson:                               21340.178  4057.796  16.0% |-----|
  Apply H:                                1888.756  1852.299   7.3% |--|
   HMM T:                                   36.457    36.457   0.1% |
  Subspace diag:                          3504.717     0.053   0.0% |
   calc_h_matrix:                         2527.203   650.457   2.6% ||
    Apply H:                              1876.746  1838.198   7.3% |--|
     HMM T:                                 38.548    38.548   0.2% |
   diagonalize:                             72.810    72.810   0.3% |
   rotate_psi:                             904.652   904.652   3.6% ||
  calc. matrices:                         7698.560  3972.140  15.7% |-----|
   Apply H:                               3726.420  3654.052  14.4% |-----|
    HMM T:                                  72.368    72.368   0.3% |
  diagonalize:                            2696.717  2696.717  10.6% |---|
  rotate_psi:                             1493.633  1493.633   5.9% |-|
 Density:                                 1628.758     0.011   0.0% |
  Atomic density matrices:                   4.761     4.761   0.0% |
  Mix:                                     668.545   668.545   2.6% ||
  Multipole moments:                         0.190     0.190   0.0% |
  Pseudo density:                          955.250   955.240   3.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              767.604     3.796   0.0% |
  Atomic:                                   88.205    52.990   0.2% |
   XC Correction:                           35.215    35.215   0.1% |
  Calculate atomic Hamiltonians:           513.709   513.709   2.0% ||
  Communicate:                               1.038     1.038   0.0% |
  Poisson:                                   2.041     2.041   0.0% |
  XC 3D grid:                              158.814   158.814   0.6% |
 Orthonormalize:                            74.366     0.004   0.0% |
  calc_s_matrix:                            13.495    13.495   0.1% |
  inverse-cholesky:                          1.428     1.428   0.0% |
  projections:                              39.700    39.700   0.2% |
  rotate_psi_s:                             19.740    19.740   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      97.282    97.282   0.4% |
-------------------------------------------------------------------
Total:                                             25348.021 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:32:26 2023
