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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 11:45:16 2023
Arch:   x86_64
Pid:    86985
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -13198383.377742

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: 253.82 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 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: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Au               
                 Pd     Pd    Pd     PPd    Pd     Pd       
                                                            
            Au     Pd    PPd    PPd    Au     Au            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Au           
               Pd    PPd    APd    APd    Au                
                                                            
                Pd    APd    APd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Au    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 Au     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 Au    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 Au    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 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:52:10  -235.644883
iter:   2 11:54:40  -218.785166  -1.30  -1.20
iter:   3 11:57:11  -205.502371  -1.42  -1.27
iter:   4 12:00:15  -203.400639  -0.65  -1.34
iter:   5 12:03:26  -191.731217  -1.44  -1.60
iter:   6 12:06:03  -185.110581  -1.96  -1.76
iter:   7 12:08:36  -183.839513  -2.27  -1.84
iter:   8 12:11:07  -182.828630  -2.41  -1.91
iter:   9 12:13:40  -182.271265  -2.53  -2.01
iter:  10 12:16:10  -182.178149  -2.80  -2.10
iter:  11 12:18:50  -182.100907c -3.06  -2.18
iter:  12 12:21:27  -181.738120c -3.10  -2.23
iter:  13 12:24:01  -181.649873c -3.06  -2.35
iter:  14 12:26:32  -181.516002c -3.23  -2.45
iter:  15 12:29:04  -181.395200c -3.73  -2.55
iter:  16 12:31:38  -181.365332c -4.07  -2.67
iter:  17 12:34:21  -181.352958c -4.20  -2.77
iter:  18 12:36:56  -181.338812c -4.23  -2.85
iter:  19 12:39:32  -181.331274c -4.36  -2.97
iter:  20 12:42:06  -181.326307c -4.72  -3.05
iter:  21 12:44:39  -181.325720c -4.98  -3.12
iter:  22 12:47:21  -181.321749c -5.03  -3.14
iter:  23 12:50:07  -181.320638c -5.04  -3.21
iter:  24 12:52:44  -181.318096c -5.26  -3.23
iter:  25 12:55:16  -181.317556c -5.75  -3.27
iter:  26 12:57:51  -181.317893c -5.58  -3.29
iter:  27 13:00:25  -181.318226c -5.41  -3.32
iter:  28 13:03:00  -181.317545c -5.47  -3.35
iter:  29 13:05:31  -181.316670c -5.80  -3.41
iter:  30 13:08:05  -181.316694c -6.20  -3.48
iter:  31 13:10:39  -181.316579c -6.34  -3.52
iter:  32 13:13:17  -181.316955c -6.11  -3.58
iter:  33 13:15:53  -181.316762c -6.12  -3.60
iter:  34 13:18:22  -181.316620c -6.29  -3.69
iter:  35 13:21:01  -181.316381c -6.39  -3.74
iter:  36 13:23:41  -181.316391c -6.48  -3.81
iter:  37 13:26:14  -181.316139c -6.55  -3.84
iter:  38 13:28:47  -181.316057c -6.79  -3.93
iter:  39 13:31:18  -181.315983c -6.99  -3.95
iter:  40 13:34:12  -181.315892c -7.09  -3.99
iter:  41 13:37:29  -181.315732c -6.90  -4.01c
iter:  42 13:40:09  -181.315682c -6.89  -4.06c
iter:  43 13:42:49  -181.315516c -7.18  -4.10c
iter:  44 13:45:50  -181.315462c -7.65c -4.18c

Converged after 44 iterations.

Dipole moment: (-29.268661, 0.144979, 0.056137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -312.586473
Potential:      +41.183464
External:        +0.000000
XC:             +96.509374
Entropy (-ST):   -3.600531
Local:           -4.621561
--------------------------
Free energy:   -183.115727
Extrapolated:  -181.315462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49706    1.39454
  0   473     -0.48495    1.34224
  0   474     -0.47596    1.30196
  0   475     -0.45814    1.21895

  1   472     -0.43802    1.12137
  1   473     -0.42792    1.07136
  1   474     -0.41549    1.00931
  1   475     -0.40184    0.94113


Fermi level: -0.41363

No gap

Forces in eV/Ang:
  0 Pd    0.06944    0.11630    0.08840
  1 Pd    0.01296   -0.00141    0.12526
  2 Pd   -0.16806    0.01727    0.06097
  3 Pd   -0.05865    0.10566    0.06773
  4 Pd    0.00494   -0.26932    0.13638
  5 Pd   -0.20799    0.22373    0.20599
  6 Pd   -0.11239   -0.15746    0.01948
  7 Pd    0.00809   -0.00032    0.07733
  8 Pd    0.01761    0.02136   -0.04618
  9 Pd    0.10072   -0.07397    0.30067
 10 Pd   -0.00330    0.09579   -0.02165
 11 Pd   -0.25627   -0.20798    0.31489
 12 Pd   -0.08488   -0.12208   -0.05357
 13 Pd   -0.08339   -0.06061   -0.23555
 14 Pd   -0.05123   -0.07832   -0.26020
 15 Pd   -0.07255   -0.28073   -0.09419
 16 Au    0.17893    0.15830   -0.64653
 17 Pd    0.06774   -0.22570   -0.17776
 18 Pd    0.12786    0.11550   -0.09222
 19 Pd   -0.22975    0.39598   -0.08163
 20 Au   -0.09763   -0.07823   -0.16055
 21 Pd    0.10367    0.40885    0.15620
 22 Au   -0.20145   -0.20371    0.26775
 23 Pd   -0.07705   -0.10236    0.33339
 24 Pd   -0.08699    0.16697   -0.06576
 25 Au   -0.49429    0.00821    0.24053
 26 Pd   -0.07732    0.50410   -0.04655
 27 Pd    0.07448    0.17667   -0.08701
 28 Au   -0.01008    0.14207    0.79612
 29 Pd   -0.08627    0.14671   -0.04906
 30 Pd   -0.07994    0.09424   -0.06216
 31 Au   -0.09648    0.31894   -0.64162
 32 Pd    0.06328    0.08695    0.06352
 33 Pd    0.16517    0.25258    0.01143
 34 Pd   -0.00839   -0.03717    0.12357
 35 Pd    0.10283   -0.16570    0.06193
 36 Pd    0.00060    0.02534    0.09453
 37 Pd    0.01169   -0.30772   -0.01959
 38 Pd    0.18372    0.24218    0.24104
 39 Pd   -0.13817   -0.04524   -0.20319
 40 Pd   -0.01283   -0.31244   -0.05054
 41 Pd    0.11795   -0.06219   -0.24179
 42 Pd    0.14668   -0.17557   -0.03576
 43 Pd   -0.08617   -0.14413   -0.20716
 44 Pd    0.14939    0.02182   -0.09304
 45 Pd    0.15257   -0.12408    0.09479
 46 Au   -0.02910    0.01968    0.43788
 47 Pd   -0.00762   -0.08983   -0.14836
 48 Pd   -0.25117   -0.04736   -0.22210
 49 Pd    0.02294   -0.18205   -0.06255
 50 Au    0.02508   -0.23026   -0.70333
 51 Pd    0.13194    0.28889    0.38967
 52 Pd    0.14748   -0.35817    0.05927
 53 Au   -0.02793    0.25941    0.24440
 54 Au    0.09099   -0.35577   -0.39299
 55 Au    0.53104   -0.15129    0.18047
 56 Pd    0.16285    0.23462    0.05480
 57 Pd    0.07074   -0.06089   -0.00205
 58 Pd    0.01162    0.10710   -0.22768
 59 Pd    0.12799   -0.03738   -0.06874
 60 Au    0.04824   -0.08449    0.25106
 61 Pd   -0.12979    0.02794   -0.04118
 62 Pd    0.08861    0.04318    0.07186

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709215    0.011630   10.008840    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122332    2.457231   10.012526    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522995    0.001727   10.006097    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952700    2.467938   10.006773    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377823    3.249564   12.330470    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937766    0.841497   12.337432    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.528562    3.260750   12.318781    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121845    0.819092   12.324566    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541561    1.640384   14.629047    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968637    4.088223   14.663732    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376999    1.647827   14.631500    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770466    4.074822   14.665154    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206370    4.902537   16.945141    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787755    2.451311   16.926943    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.953442    2.449540   16.924478    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.532545    4.886671    9.990581    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.976458    7.387946    9.935347    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.384103    4.892174    9.982224    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.808880    7.383666    9.990778    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.191884    8.230838   12.308670    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.786330    5.726045   12.300778    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.387696    8.232125   12.332453    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.938420    5.713497   12.343607    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369625    6.542756   14.667004    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.787395    9.027061   14.627089    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.165429    6.553813   14.657718    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625891    9.060775   14.629011    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.384778    0.017667   16.941797    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.632615    7.386323   17.030109    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.531173    0.014671   16.945592    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.788099    7.381541   16.944282    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.367681    0.031894    9.935838    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.802422    2.466067   10.006352    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.881260    0.025258   10.001143    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.282669    2.453655   10.012357    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.712555    3.259926   12.323025    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283568    0.821658   12.326286    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216027    3.245724   12.314874    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.814466    0.843342   12.340937    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.201041    1.633724   14.613346    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.632339    4.064376   14.628611    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714066    1.632029   14.609487    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.135704    4.078063   14.630089    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531184    4.900331   16.929782    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.135976    2.459554   16.941194    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.717529    4.902336   16.959977    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.280597    2.459340   16.994285    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214096    4.905761    9.985164    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.608506    7.367380    9.977790    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704566    4.896539    9.993745    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.123545    7.349090    9.929667    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.552995    8.220130   12.355800    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.135785    5.698051   12.322760    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.049594    8.217182   12.341273    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.642722    5.698291   12.277534    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.105491    6.537863   14.651712    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.487437    9.033826   14.639145    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.546875    6.546903   14.633460    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.959727    9.021075   14.610897    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.715070   -0.003738   16.943624    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.963389    7.363667   16.975603    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.851764    0.002794   16.946380    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129897    7.376434   16.957684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:50:07  -195.614008  -1.29
iter:   2 13:52:45  -201.411822  -1.40  -1.77
iter:   3 13:55:20  -190.894571  -1.78  -1.70
iter:   4 13:57:57  -183.614656  -2.33  -1.86
iter:   5 14:00:35  -182.293575  -2.84  -2.19
iter:   6 14:03:13  -181.979757  -3.15  -2.39
iter:   7 14:05:55  -181.840593c -3.17  -2.51
iter:   8 14:08:39  -181.760525c -3.77  -2.63
iter:   9 14:11:19  -181.746100c -3.69  -2.78
iter:  10 14:14:08  -181.731897c -4.19  -2.88
iter:  11 14:16:41  -181.723420c -4.64  -2.98
iter:  12 14:19:18  -181.719022c -4.70  -3.08
iter:  13 14:21:51  -181.726115c -4.72  -3.18
iter:  14 14:24:36  -181.719281c -4.86  -3.15
iter:  15 14:27:12  -181.717331c -5.22  -3.26
iter:  16 14:29:49  -181.716608c -5.47  -3.36
iter:  17 14:32:26  -181.715954c -5.63  -3.38
iter:  18 14:35:00  -181.714823c -5.63  -3.48
iter:  19 14:37:41  -181.715006c -5.69  -3.57
iter:  20 14:40:19  -181.714653c -5.93  -3.60
iter:  21 14:43:14  -181.714256c -5.88  -3.64
iter:  22 14:46:11  -181.714813c -5.85  -3.75
iter:  23 14:48:55  -181.714199c -5.92  -3.69
iter:  24 14:51:39  -181.714063c -6.33  -3.90
iter:  25 14:54:13  -181.714162c -6.77  -3.97
iter:  26 14:56:50  -181.714217c -6.76  -4.00c
iter:  27 14:59:26  -181.714253c -6.69  -3.99
iter:  28 15:02:02  -181.714425c -6.72  -4.13c
iter:  29 15:04:37  -181.714406c -6.98  -4.07c
iter:  30 15:07:12  -181.714403c -7.44c -4.25c

Converged after 30 iterations.

Dipole moment: (-33.310882, -2.665399, 0.059572) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -321.727304
Potential:      +47.956334
External:        +0.000000
XC:             +98.455640
Entropy (-ST):   -3.601426
Local:           -4.598359
--------------------------
Free energy:   -183.515116
Extrapolated:  -181.714403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50464    1.39639
  0   473     -0.49322    1.34722
  0   474     -0.48019    1.28867
  0   475     -0.46480    1.21669

  1   472     -0.44577    1.12434
  1   473     -0.43544    1.07323
  1   474     -0.42148    1.00355
  1   475     -0.41005    0.94647


Fermi level: -0.42077

No gap

Forces in eV/Ang:
  0 Pd    0.04107    0.09780    0.07248
  1 Pd   -0.01218   -0.03359    0.07376
  2 Pd   -0.05245    0.07116    0.03331
  3 Pd   -0.04100    0.04984    0.06958
  4 Pd   -0.02966   -0.05758    0.07427
  5 Pd   -0.00287    0.09993   -0.06425
  6 Pd   -0.00467   -0.10781    0.04438
  7 Pd   -0.01247    0.08901    0.01141
  8 Pd   -0.02641    0.06429   -0.02007
  9 Pd    0.06067   -0.04894    0.16823
 10 Pd   -0.02328    0.01962   -0.03042
 11 Pd   -0.11996   -0.05426    0.10002
 12 Pd    0.00082   -0.05039   -0.03622
 13 Pd   -0.03145   -0.05355   -0.12533
 14 Pd   -0.01578   -0.05843   -0.14464
 15 Pd    0.03040   -0.09450   -0.03792
 16 Au    0.06377   -0.01365   -0.15570
 17 Pd   -0.02791   -0.07803   -0.03564
 18 Pd    0.01502    0.03797   -0.03772
 19 Pd   -0.00124    0.01789    0.03185
 20 Au   -0.06975   -0.02541   -0.01306
 21 Pd   -0.04248    0.00817   -0.01489
 22 Au    0.04862    0.03061   -0.09909
 23 Pd   -0.13867   -0.05587    0.13676
 24 Pd   -0.04033    0.08507    0.01450
 25 Au    0.20204    0.02445   -0.03683
 26 Pd   -0.03889    0.00185    0.13506
 27 Pd    0.01498    0.06934   -0.07028
 28 Au    0.02309    0.05025    0.25348
 29 Pd   -0.04112    0.05305   -0.04569
 30 Pd   -0.02496    0.10838    0.05417
 31 Au   -0.00703    0.04400   -0.17969
 32 Pd    0.02942    0.04817    0.04386
 33 Pd    0.02037    0.07022    0.09005
 34 Pd    0.03348   -0.00546    0.08779
 35 Pd    0.04929   -0.14309    0.02631
 36 Pd    0.05658    0.06193    0.00503
 37 Pd   -0.01535   -0.04799    0.02136
 38 Pd   -0.06074    0.01039   -0.06470
 39 Pd    0.05241    0.02646    0.06364
 40 Pd   -0.03059   -0.07330   -0.00871
 41 Pd   -0.01507   -0.00356    0.02616
 42 Pd    0.08324   -0.17076   -0.02347
 43 Pd   -0.05128   -0.05805   -0.12022
 44 Pd    0.02759   -0.02314   -0.09560
 45 Pd    0.02880   -0.05776    0.03206
 46 Au    0.01395   -0.07187    0.16344
 47 Pd   -0.03230   -0.08234   -0.14495
 48 Pd   -0.03371    0.04557   -0.04767
 49 Pd    0.04275   -0.13501   -0.10122
 50 Au   -0.01530    0.00357   -0.16478
 51 Pd    0.01951    0.00245   -0.09564
 52 Pd    0.01012   -0.02041   -0.10863
 53 Au    0.01630    0.03792   -0.17237
 54 Au   -0.00708    0.05862    0.08845
 55 Au   -0.18744    0.00334    0.09632
 56 Pd    0.03320    0.09585    0.10283
 57 Pd    0.14358    0.02764    0.09761
 58 Pd    0.04390    0.02281    0.09663
 59 Pd    0.00069    0.02277   -0.10570
 60 Au   -0.02698    0.01224    0.12469
 61 Pd    0.01317    0.01515   -0.05741
 62 Pd    0.05841    0.04702    0.08267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715163    0.025008   10.018790    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121104    2.453251   10.023215    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514133    0.010386   10.010994    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946934    2.475496   10.016052    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374408    3.238482   12.341397    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.934108    0.856840   12.333150    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526218    3.245535   12.324320    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120506    0.829573   12.327145    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538731    1.648299   14.625945    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977392    4.081276   14.688350    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374204    1.651667   14.627571    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.752244    4.065110   14.681962    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205113    4.894652   16.940018    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782719    2.444034   16.908418    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.950765    2.441406   16.903285    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.534969    4.871058    9.984610    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.986826    7.388864    9.906685    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381895    4.879379    9.975188    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.812691    7.389982    9.984862    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.188071    8.239266   12.311119    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.776555    5.721803   12.296676    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.384346    8.239612   12.333191    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.940933    5.713852   12.336207    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.352059    6.534540   14.688437    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.781256    9.039748   14.627748    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.181342    6.556825   14.657219    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.620076    9.069039   14.644179    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.387731    0.028655   16.932128    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.635174    7.394510   17.072677    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.524953    0.023263   16.939426    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.783882    7.395813   16.949672    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.365313    0.042168    9.904428    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.806898    2.473130   10.012533    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.886296    0.037561   10.011933    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286479    2.452419   10.024672    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.720003    3.240424   12.327113    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.290243    0.829359   12.328387    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214405    3.235160   12.317077    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.810242    0.848431   12.337162    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.205011    1.636119   14.617601    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.628530    4.050754   14.626778    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714173    1.630618   14.608709    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.147851    4.055144   14.626754    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.523767    4.891192   16.912313    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.141610    2.457176   16.928446    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.723357    4.893551   16.965267    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.281776    2.451187   17.020529    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210170    4.894626    9.965720    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.600526    7.371992    9.968629    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709969    4.877727    9.980822    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.122143    7.345835    9.899029    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.557399    8.225030   12.350752    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.139331    5.689930   12.310909    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.051069    8.225789   12.324867    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.643340    5.699519   12.281682    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.091885    6.535842   14.665940    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.493947    9.048863   14.652134    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.564919    6.549188   14.644927    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965084    9.025472   14.618647    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.717194   -0.001652   16.930075    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.960980    7.363761   16.994299    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.851244    0.005025   16.938960    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.138192    7.382662   16.968570    ( 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 15:10:58  -186.227193  -1.90
iter:   2 15:13:34  -194.037695  -1.80  -2.01
iter:   3 15:16:08  -184.048840  -2.20  -1.82
iter:   4 15:18:40  -182.199541  -2.98  -2.16
iter:   5 15:21:13  -181.867732  -3.48  -2.52
iter:   6 15:23:45  -181.815617c -3.91  -2.78
iter:   7 15:26:19  -181.796884c -4.11  -2.92
iter:   8 15:28:53  -181.788892c -4.26  -3.02
iter:   9 15:31:31  -181.787934c -4.54  -3.13
iter:  10 15:34:06  -181.785122c -4.98  -3.18
iter:  11 15:36:41  -181.782979c -5.23  -3.26
iter:  12 15:39:16  -181.781046c -5.48  -3.34
iter:  13 15:41:49  -181.780338c -5.41  -3.42
iter:  14 15:44:22  -181.779525c -5.43  -3.53
iter:  15 15:46:55  -181.779448c -5.88  -3.57
iter:  16 15:49:28  -181.779501c -5.93  -3.61
iter:  17 15:52:00  -181.778932c -5.94  -3.61
iter:  18 15:54:35  -181.778854c -5.94  -3.73
iter:  19 15:57:10  -181.778510c -6.02  -3.79
iter:  20 15:59:45  -181.778416c -6.36  -3.96
iter:  21 16:02:17  -181.778486c -6.40  -4.02c
iter:  22 16:04:50  -181.778418c -6.66  -4.06c
iter:  23 16:07:24  -181.778414c -6.64  -4.10c
iter:  24 16:09:56  -181.778403c -6.82  -4.19c
iter:  25 16:12:29  -181.778417c -7.28  -4.29c
iter:  26 16:14:59  -181.778447c -7.42c -4.34c

Converged after 26 iterations.

Dipole moment: (-33.561109, -5.036698, 0.061461) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -324.437323
Potential:      +50.136954
External:        +0.000000
XC:             +98.999653
Entropy (-ST):   -3.598236
Local:           -4.678613
--------------------------
Free energy:   -183.577564
Extrapolated:  -181.778447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51050    1.40215
  0   473     -0.49796    1.34830
  0   474     -0.48398    1.28546
  0   475     -0.46601    1.20096

  1   472     -0.45002    1.12315
  1   473     -0.43945    1.07086
  1   474     -0.42438    0.99558
  1   475     -0.41486    0.94802


Fermi level: -0.42526

No gap

Forces in eV/Ang:
  0 Pd    0.00003    0.02754    0.01504
  1 Pd   -0.00124   -0.01491   -0.02324
  2 Pd    0.01353    0.04673    0.00400
  3 Pd   -0.00342    0.00229    0.00624
  4 Pd   -0.02739    0.07727    0.02949
  5 Pd    0.04749   -0.08163   -0.06528
  6 Pd    0.06181    0.07141    0.03575
  7 Pd    0.01279   -0.02508    0.03560
  8 Pd    0.00398   -0.03893   -0.04819
  9 Pd    0.03024    0.04972   -0.00276
 10 Pd   -0.02189   -0.07395   -0.08330
 11 Pd    0.00102    0.11190   -0.00739
 12 Pd    0.03701    0.00867   -0.04358
 13 Pd    0.01009   -0.02910    0.00048
 14 Pd   -0.00439   -0.04592    0.00933
 15 Pd    0.02923    0.00482   -0.02600
 16 Au    0.00324   -0.01579   -0.05821
 17 Pd   -0.02718   -0.01121   -0.01094
 18 Pd   -0.00970   -0.00510   -0.00516
 19 Pd    0.03239   -0.03646    0.04974
 20 Au    0.02035   -0.00442    0.04404
 21 Pd   -0.03742   -0.07889   -0.02668
 22 Au    0.00878    0.00776   -0.06800
 23 Pd    0.06266   -0.02544    0.04377
 24 Pd    0.01457   -0.04823   -0.01850
 25 Au    0.02250    0.01977    0.01385
 26 Pd    0.01848   -0.08522    0.02555
 27 Pd   -0.01584    0.00085    0.00731
 28 Au    0.00828    0.00159    0.12301
 29 Pd   -0.01454    0.00395    0.00854
 30 Pd    0.04511    0.05247    0.00172
 31 Au    0.00252   -0.00249   -0.08655
 32 Pd   -0.00684    0.00994   -0.00160
 33 Pd   -0.01208   -0.01755    0.05017
 34 Pd    0.02744    0.01849    0.00896
 35 Pd   -0.02335    0.06035    0.02737
 36 Pd   -0.00439   -0.01783    0.04877
 37 Pd   -0.01928    0.10125    0.04390
 38 Pd   -0.06675   -0.07594   -0.06706
 39 Pd    0.07550    0.02339    0.04658
 40 Pd   -0.00448   -0.02059    0.03426
 41 Pd   -0.07135    0.01849    0.09769
 42 Pd   -0.03337    0.05836   -0.07039
 43 Pd   -0.03490   -0.00545   -0.01166
 44 Pd   -0.03344   -0.03280   -0.00539
 45 Pd   -0.02321   -0.01974   -0.00736
 46 Au    0.01802   -0.02998    0.08485
 47 Pd    0.01259   -0.00266   -0.03262
 48 Pd    0.02325    0.01361    0.00562
 49 Pd   -0.01015   -0.03857   -0.02716
 50 Au    0.00468    0.01595   -0.05936
 51 Pd   -0.01739   -0.05079   -0.11186
 52 Pd   -0.03517    0.05794   -0.02704
 53 Au    0.02085   -0.00539   -0.06617
 54 Au   -0.00618    0.01681   -0.02096
 55 Au   -0.00737    0.03700    0.01534
 56 Pd   -0.04182   -0.06353   -0.04778
 57 Pd   -0.06140    0.02723   -0.00811
 58 Pd    0.00678   -0.01776    0.05916
 59 Pd   -0.03424    0.03413   -0.01959
 60 Au   -0.01666    0.02798    0.13358
 61 Pd    0.05488    0.01027    0.02527
 62 Pd   -0.00952    0.00700    0.04304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716657    0.031248   10.022842    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120744    2.450763   10.023360    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.513192    0.017405   10.012671    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945141    2.477694   10.018936    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370697    3.243713   12.347385    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.937872    0.851912   12.325730    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532119    3.249578   12.329475    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121639    0.829089   12.331823    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538610    1.645816   14.619875    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982884    4.084984   14.694263    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371202    1.644712   14.617564    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.747653    4.074604   14.685733    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208624    4.893530   16.933994    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782483    2.439107   16.903766    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.949553    2.434403   16.898950    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.538461    4.867369    9.980200    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.989956    7.387820    9.892190    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378659    4.874714    9.971937    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.812842    7.391137    9.982744    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.190086    8.238306   12.316828    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.776375    5.720168   12.300113    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.379856    8.233857   12.330913    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.941818    5.714155   12.328006    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.354886    6.529682   14.698845    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.781261    9.037722   14.625669    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.185715    6.559656   14.659357    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.620606    9.063049   14.650091    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.386865    0.031651   16.930581    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.636599    7.396879   17.097696    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.521764    0.025990   16.938882    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.787656    7.404900   16.950830    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.364785    0.045080    9.886263    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.807307    2.476001   10.013882    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.886565    0.039063   10.019768    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.290270    2.454058   10.028677    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.719370    3.242312   12.331169    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.291202    0.829147   12.334453    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.211987    3.243002   12.322284    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.802606    0.841973   12.329763    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.213686    1.639050   14.622982    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.627182    4.044621   14.629970    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.706766    1.632144   14.618470    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.147269    4.056048   14.618241    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.518097    4.888191   16.906649    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.139628    2.453150   16.924831    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.722542    4.889128   16.965890    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.283908    2.446219   17.036777    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210676    4.891666    9.957522    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.600581    7.374326    9.966594    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710094    4.868913    9.974886    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.122428    7.346174    9.883810    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.556850    8.221420   12.338642    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.136704    5.693416   12.305587    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.053578    8.227844   12.314858    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.643076    5.700534   12.279087    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.089771    6.538985   14.671227    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.491279    9.045878   14.649879    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.562314    6.552467   14.646503    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.967012    9.024805   14.626080    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.714303    0.002409   16.924811    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958790    7.366578   17.013673    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.856728    0.006712   16.939997    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.139208    7.384898   16.975830    ( 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 16:18:43  -181.986982  -2.80
iter:   2 16:21:17  -182.366334  -3.16  -2.70
iter:   3 16:23:48  -182.011580c -3.42  -2.44
iter:   4 16:26:17  -181.811816  -4.22  -2.64
iter:   5 16:28:46  -181.809197c -4.85  -3.28
iter:   6 16:31:16  -181.807133c -5.04  -3.34
iter:   7 16:33:45  -181.805570c -5.14  -3.44
iter:   8 16:36:14  -181.805276c -5.36  -3.59
iter:   9 16:38:44  -181.805357c -5.83  -3.69
iter:  10 16:41:13  -181.807480c -5.71  -3.75
iter:  11 16:43:42  -181.804856c -5.80  -3.53
iter:  12 16:46:11  -181.804794c -6.24  -3.91
iter:  13 16:48:44  -181.804618c -6.51  -4.04c
iter:  14 16:51:14  -181.804561c -6.81  -4.10c
iter:  15 16:53:42  -181.804515c -6.90  -4.17c
iter:  16 16:56:12  -181.804545c -6.93  -4.23c
iter:  17 16:58:41  -181.804472c -7.05  -4.14c
iter:  18 17:01:10  -181.804441c -7.09  -4.31c
iter:  19 17:03:41  -181.804411c -7.37  -4.43c
iter:  20 17:06:12  -181.804420c -7.44c -4.51c

Converged after 20 iterations.

Dipole moment: (-34.801716, -7.109803, 0.060835) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -326.203704
Potential:      +51.522842
External:        +0.000000
XC:             +99.380407
Entropy (-ST):   -3.591673
Local:           -4.708128
--------------------------
Free energy:   -183.600256
Extrapolated:  -181.804420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51396    1.40716
  0   473     -0.49924    1.34402
  0   474     -0.48685    1.28828
  0   475     -0.46545    1.18745

  1   472     -0.45209    1.12228
  1   473     -0.44079    1.06626
  1   474     -0.42493    0.98706
  1   475     -0.41719    0.94842


Fermi level: -0.42752

No gap

Forces in eV/Ang:
  0 Pd   -0.01589   -0.01897    0.01198
  1 Pd    0.01315    0.01242   -0.00718
  2 Pd    0.02782   -0.00475    0.00105
  3 Pd    0.01450   -0.01231   -0.00834
  4 Pd    0.00833    0.04775   -0.00507
  5 Pd    0.03131   -0.08367   -0.04913
  6 Pd    0.03059    0.06538   -0.00055
  7 Pd   -0.00006   -0.02402    0.03735
  8 Pd    0.00475   -0.03747   -0.03342
  9 Pd   -0.01307    0.05214   -0.02922
 10 Pd    0.02423   -0.04108   -0.05431
 11 Pd    0.03600    0.05331   -0.00750
 12 Pd    0.04394    0.01500   -0.01302
 13 Pd    0.02369   -0.01283   -0.00168
 14 Pd   -0.00742   -0.02499    0.01503
 15 Pd   -0.00745    0.03690   -0.01942
 16 Au   -0.00701   -0.00269   -0.03144
 17 Pd    0.00835    0.01822   -0.00377
 18 Pd   -0.00000   -0.01464    0.02468
 19 Pd    0.01867   -0.05178    0.00314
 20 Au    0.02999    0.03172   -0.00484
 21 Pd   -0.01926   -0.07835   -0.01594
 22 Au   -0.01447    0.04485   -0.00466
 23 Pd    0.02107    0.02553    0.02738
 24 Pd    0.00641   -0.05568   -0.02007
 25 Au    0.03316    0.01299    0.03117
 26 Pd    0.02756   -0.09442   -0.00106
 27 Pd   -0.00557   -0.02905    0.01424
 28 Au    0.00732   -0.01665    0.05759
 29 Pd   -0.00194   -0.01669    0.01565
 30 Pd    0.04321    0.02841    0.00484
 31 Au    0.00590   -0.01516   -0.06189
 32 Pd   -0.00659   -0.00201    0.00964
 33 Pd   -0.01177   -0.02610    0.01663
 34 Pd   -0.00678    0.01086    0.01263
 35 Pd   -0.01295    0.06503    0.01224
 36 Pd   -0.03565   -0.02145    0.05291
 37 Pd   -0.03633    0.04215    0.02264
 38 Pd   -0.00334   -0.01089   -0.02646
 39 Pd   -0.02134   -0.00455    0.00128
 40 Pd    0.00666    0.04686    0.04208
 41 Pd   -0.01713    0.01646    0.04844
 42 Pd   -0.03895    0.08663   -0.03381
 43 Pd   -0.02587    0.00934    0.00551
 44 Pd   -0.02470   -0.00228    0.00578
 45 Pd   -0.02856   -0.00088   -0.01454
 46 Au   -0.00744    0.02654    0.07391
 47 Pd    0.00690    0.02997    0.00724
 48 Pd    0.02188    0.00481    0.00868
 49 Pd   -0.00385    0.02435   -0.00475
 50 Au    0.00319   -0.00596   -0.02808
 51 Pd   -0.00849   -0.05779   -0.05550
 52 Pd   -0.02911    0.07261   -0.03109
 53 Au    0.00472   -0.04960   -0.03867
 54 Au    0.00543    0.02500   -0.01994
 55 Au   -0.00888    0.02198    0.00005
 56 Pd   -0.00575   -0.05599   -0.05760
 57 Pd   -0.03269    0.03394   -0.02839
 58 Pd   -0.03098   -0.08148    0.00206
 59 Pd   -0.01073   -0.00171    0.03061
 60 Au   -0.00366    0.00750    0.05941
 61 Pd    0.01353   -0.00670    0.02849
 62 Pd   -0.02833   -0.00470    0.02203

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.715710    0.033593   10.028687    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122585    2.450857   10.023854    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516038    0.021890   10.014544    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945710    2.477998   10.020568    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369491    3.253096   12.351571    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944771    0.837257   12.312520    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540296    3.260639   12.333140    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122061    0.826348   12.341197    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538912    1.639267   14.610300    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985102    4.094872   14.696395    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373193    1.634390   14.602088    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.748396    4.087543   14.689145    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217884    4.894242   16.927599    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785607    2.433033   16.898028    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.947201    2.424961   16.895820    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539545    4.869178    9.973502    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.992111    7.386901    9.874318    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377905    4.873227    9.968396    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.813501    7.390262    9.984839    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.193830    8.230229   12.320967    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.779874    5.723988   12.300615    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373525    8.218414   12.327019    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.940264    5.722017   12.321424    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.357366    6.530024   14.712635    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.781417    9.029056   14.621194    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.196308    6.563923   14.665759    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.624700    9.044856   14.655584    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.385877    0.030082   16.930648    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.639041    7.396634   17.128072    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518685    0.026001   16.940288    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796484    7.417040   16.953139    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.365133    0.045699    9.860725    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.807101    2.478357   10.017227    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.885477    0.037346   10.028672    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.291845    2.456641   10.034966    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.717948    3.251439   12.336161    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.286715    0.826565   12.347178    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.204200    3.252991   12.329409    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.797063    0.837239   12.320490    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.215581    1.640305   14.626911    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626967    4.047053   14.638643    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699682    1.635589   14.632109    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.142179    4.067765   14.607184    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.509370    4.886692   16.901720    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.135166    2.450122   16.921821    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.718112    4.885142   16.964577    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.284032    2.446668   17.062497    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.211532    4.893381    9.951148    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.603125    7.377175    9.965532    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710340    4.865197    9.968747    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.122913    7.344874    9.865803    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.555763    8.210293   12.321567    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130810    5.706501   12.295473    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.056024    8.221880   12.300094    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.643935    5.705574   12.274909    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.084931    6.544196   14.676391    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.489782    9.036974   14.640816    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.558060    6.560439   14.644334    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.963661    9.011254   14.631837    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.711163    0.004734   16.924962    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.956557    7.369465   17.037551    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.862052    0.006866   16.944283    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.136236    7.386316   16.985338    ( 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 17:09:53  -182.425996  -2.41
iter:   2 17:12:25  -182.159087  -2.77  -2.41
iter:   3 17:14:56  -182.437324c -3.30  -2.62
iter:   4 17:17:27  -181.847854  -3.72  -2.39
iter:   5 17:19:59  -181.833428  -4.52  -2.99
iter:   6 17:22:33  -181.828789c -4.56  -3.14
iter:   7 17:25:08  -181.826635c -4.80  -3.26
iter:   8 17:27:44  -181.825667c -4.99  -3.38
iter:   9 17:30:18  -181.825411c -5.53  -3.49
iter:  10 17:32:52  -181.832115c -5.33  -3.53
iter:  11 17:35:24  -181.824562c -5.42  -3.30
iter:  12 17:37:58  -181.824056c -5.76  -3.66
iter:  13 17:40:32  -181.823980c -6.06  -3.76
iter:  14 17:43:06  -181.823840c -6.30  -3.82
iter:  15 17:45:40  -181.823867c -6.22  -3.89
iter:  16 17:48:15  -181.824465c -6.24  -3.96
iter:  17 17:50:48  -181.823677c -6.44  -3.79
iter:  18 17:53:23  -181.823592c -6.69  -4.12c
iter:  19 17:55:58  -181.823596c -7.01  -4.23c
iter:  20 17:58:33  -181.823547c -7.09  -4.29c
iter:  21 18:01:08  -181.823544c -7.04  -4.35c
iter:  22 18:03:43  -181.823634c -7.25  -4.41c
iter:  23 18:06:17  -181.823550c -7.38  -4.26c
iter:  24 18:08:53  -181.823557c -7.55c -4.46c

Converged after 24 iterations.

Dipole moment: (-35.731395, -8.908905, 0.058428) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -328.307168
Potential:      +53.163960
External:        +0.000000
XC:             +99.841089
Entropy (-ST):   -3.582766
Local:           -4.730055
--------------------------
Free energy:   -183.614940
Extrapolated:  -181.823557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51733    1.41126
  0   473     -0.50013    1.33736
  0   474     -0.49119    1.29719
  0   475     -0.46478    1.17260

  1   472     -0.45441    1.12193
  1   473     -0.44206    1.06071
  1   474     -0.42564    0.97867
  1   475     -0.42015    0.95125


Fermi level: -0.42991

No gap

Forces in eV/Ang:
  0 Pd   -0.01163   -0.02938    0.03935
  1 Pd    0.01452    0.01762    0.04154
  2 Pd    0.00709   -0.03854    0.00347
  3 Pd    0.02210   -0.00495   -0.00776
  4 Pd    0.00758    0.00881   -0.02110
  5 Pd   -0.00074   -0.01776   -0.00063
  6 Pd   -0.00376    0.00454   -0.03458
  7 Pd   -0.02577   -0.00537   -0.00296
  8 Pd    0.02234   -0.00758    0.00158
  9 Pd   -0.02804   -0.00265   -0.02540
 10 Pd    0.01158    0.01570    0.00858
 11 Pd    0.02240   -0.01365   -0.00590
 12 Pd    0.01154    0.01754    0.04989
 13 Pd    0.01057    0.00399   -0.01799
 14 Pd   -0.00495   -0.00433   -0.03919
 15 Pd   -0.01307    0.03232   -0.01038
 16 Au   -0.00862   -0.00008   -0.02049
 17 Pd    0.01954    0.03210    0.01097
 18 Pd    0.00681   -0.00189    0.01231
 19 Pd   -0.00926   -0.01116   -0.02811
 20 Au    0.00218    0.02078    0.00649
 21 Pd    0.00633    0.00373    0.00285
 22 Au    0.00189    0.01156    0.02715
 23 Pd    0.00516    0.03295    0.00860
 24 Pd   -0.02538   -0.01202    0.00241
 25 Au   -0.02188   -0.01658    0.01994
 26 Pd    0.02090   -0.00580   -0.02329
 27 Pd    0.01100   -0.03791   -0.00894
 28 Au    0.01023   -0.01340    0.01318
 29 Pd    0.01487   -0.01773   -0.00949
 30 Pd    0.01036   -0.00270    0.02160
 31 Au    0.01967   -0.01873   -0.03090
 32 Pd   -0.00646   -0.00751    0.00974
 33 Pd   -0.00228   -0.01387   -0.02466
 34 Pd   -0.02495   -0.00204    0.04714
 35 Pd   -0.00802    0.00391    0.00136
 36 Pd   -0.01990   -0.01246    0.03656
 37 Pd   -0.00236   -0.01695    0.00690
 38 Pd    0.03705    0.01534   -0.00152
 39 Pd   -0.04937   -0.02625   -0.00501
 40 Pd    0.00232    0.03569    0.00487
 41 Pd    0.00859   -0.00956   -0.00481
 42 Pd   -0.00094    0.04006    0.01339
 43 Pd   -0.01073    0.02110    0.00409
 44 Pd   -0.00467    0.01993   -0.01410
 45 Pd   -0.00381    0.02110    0.00278
 46 Au   -0.02337    0.01841    0.02554
 47 Pd    0.00665    0.02983    0.03030
 48 Pd    0.00796   -0.00201   -0.02733
 49 Pd   -0.00496    0.04991   -0.00026
 50 Au    0.00196   -0.00329   -0.03742
 51 Pd   -0.00995    0.00310   -0.00097
 52 Pd    0.00499    0.02829   -0.02320
 53 Au    0.00719   -0.01209   -0.00484
 54 Au   -0.00744   -0.02119   -0.00389
 55 Au    0.02420   -0.00050   -0.00191
 56 Pd    0.02718   -0.00638   -0.02786
 57 Pd   -0.00837    0.00549   -0.00266
 58 Pd   -0.02470   -0.04244   -0.03053
 59 Pd    0.00053   -0.02296    0.03848
 60 Au    0.00328   -0.01655   -0.00698
 61 Pd   -0.02344   -0.02041    0.00289
 62 Pd   -0.01922   -0.00657   -0.00188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714567    0.031645   10.034234    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124239    2.452299   10.028381    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517065    0.019374   10.015333    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947920    2.477787   10.020333    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369446    3.256246   12.350592    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946271    0.832876   12.309656    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541874    3.263012   12.330606    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119442    0.825446   12.342406    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541384    1.637398   14.608577    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983159    4.096162   14.694535    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373977    1.633797   14.599859    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.750333    4.089258   14.689074    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220686    4.896190   16.931520    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787073    2.432089   16.894965    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.946300    2.422433   16.890667    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539016    4.872526    9.971066    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.991710    7.386378    9.868604    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379243    4.876035    9.968935    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.814156    7.390073    9.986034    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.193813    8.227658   12.319457    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.780463    5.726330   12.302354    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.372684    8.215952   12.326358    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.940846    5.724194   12.321861    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.358853    6.532830   14.716302    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778716    9.026436   14.620802    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.196210    6.562957   14.668549    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.627546    9.040954   14.654686    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.386745    0.026125   16.929447    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.640673    7.395425   17.135879    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.519575    0.024396   16.939278    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799178    7.419389   16.956047    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.367382    0.043818    9.852525    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.806360    2.478171   10.018741    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.884968    0.035636   10.028193    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289992    2.456998   10.041352    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.716664    3.253157   12.337442    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284386    0.824907   12.353314    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202869    3.253921   12.331822    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.798917    0.836882   12.317746    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.212264    1.638151   14.628071    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.626940    4.050330   14.640541    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698385    1.635173   14.634959    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.141385    4.073507   14.606137    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.506474    4.888512   16.900922    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.133693    2.451244   16.919396    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.716988    4.886455   16.964796    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.281929    2.447657   17.069985    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.212459    4.896328    9.952553    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.604563    7.377713    9.962281    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.709791    4.868888    9.967112    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.123193    7.344820    9.858110    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.554266    8.208689   12.317123    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130187    5.711824   12.290963    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.057579    8.220196   12.296048    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.642974    5.704266   12.274178    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.086115    6.545393   14.677407    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.491906    9.034663   14.636505    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556151    6.562390   14.644224    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.961069    9.005289   14.630741    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710198    0.003256   16.928243    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.956231    7.368540   17.042227    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861166    0.004918   16.945188    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.133972    7.386097   16.987238    ( 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 18:12:39  -181.905675  -3.33
iter:   2 18:15:14  -181.885907  -3.60  -2.85
iter:   3 18:17:33  -181.914651c -4.12  -3.01
iter:   4 18:20:19  -181.831234c -4.56  -2.81
iter:   5 18:22:33  -181.828722c -5.35  -3.42
iter:   6 18:24:51  -181.827990c -5.48  -3.58
iter:   7 18:27:08  -181.827607c -5.57  -3.68
iter:   8 18:29:29  -181.827508c -5.94  -3.83
iter:   9 18:32:07  -181.827534c -6.40  -3.92
iter:  10 18:34:31  -181.828283c -6.21  -3.95
iter:  11 18:36:54  -181.827467c -6.28  -3.79
iter:  12 18:39:18  -181.827421c -6.70  -4.13c
iter:  13 18:41:50  -181.827439c -6.98  -4.22c
iter:  14 18:44:19  -181.827435c -7.24  -4.26c
iter:  15 18:46:40  -181.827437c -7.14  -4.34c
iter:  16 18:48:59  -181.827528c -7.06  -4.35c
iter:  17 18:51:16  -181.827417c -7.32  -4.26c
iter:  18 18:53:45  -181.827391c -7.52c -4.58c

Converged after 18 iterations.

Dipole moment: (-35.583700, -8.381779, 0.057550) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -329.507422
Potential:      +54.186393
External:        +0.000000
XC:             +99.998171
Entropy (-ST):   -3.581596
Local:           -4.713734
--------------------------
Free energy:   -183.618189
Extrapolated:  -181.827391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51854    1.41170
  0   473     -0.50098    1.33625
  0   474     -0.49346    1.30251
  0   475     -0.46517    1.16916

  1   472     -0.45525    1.12064
  1   473     -0.44314    1.06061
  1   474     -0.42672    0.97858
  1   475     -0.42178    0.95389


Fermi level: -0.43101

No gap

Forces in eV/Ang:
  0 Pd   -0.00956   -0.00971    0.02386
  1 Pd   -0.00007    0.00621    0.03310
  2 Pd   -0.00131   -0.01994   -0.00087
  3 Pd    0.01554   -0.00890   -0.00592
  4 Pd    0.00479   -0.01507   -0.01302
  5 Pd   -0.00790    0.01655    0.01320
  6 Pd   -0.02010   -0.01976   -0.01745
  7 Pd   -0.00971    0.01061    0.00170
  8 Pd   -0.00118    0.00670   -0.00721
  9 Pd   -0.01701   -0.01219   -0.02233
 10 Pd    0.00368    0.02775    0.01400
 11 Pd   -0.00001   -0.03252   -0.00239
 12 Pd   -0.00834    0.00882    0.04740
 13 Pd   -0.01018    0.00786   -0.00876
 14 Pd    0.00030    0.00847   -0.02724
 15 Pd   -0.00534    0.01420    0.00068
 16 Au   -0.00278    0.00446   -0.00792
 17 Pd    0.01903    0.02619    0.01601
 18 Pd   -0.00261    0.00244    0.00010
 19 Pd   -0.00549    0.01135   -0.00915
 20 Au   -0.00756    0.00296    0.00944
 21 Pd    0.00547    0.02645    0.00553
 22 Au   -0.00233    0.00087    0.02700
 23 Pd   -0.01373    0.00602    0.00182
 24 Pd   -0.01027    0.01715    0.00881
 25 Au   -0.00976   -0.00246    0.01838
 26 Pd    0.00138    0.01716   -0.03075
 27 Pd    0.00716   -0.01544   -0.01273
 28 Au    0.00036   -0.00242   -0.00874
 29 Pd    0.01987   -0.00602   -0.01639
 30 Pd   -0.00085   -0.01638    0.01752
 31 Au    0.00913   -0.00475   -0.00715
 32 Pd   -0.00086   -0.00247    0.00393
 33 Pd    0.01258   -0.00215   -0.03236
 34 Pd   -0.01197   -0.00765    0.03409
 35 Pd    0.00809   -0.01550    0.00997
 36 Pd   -0.00463   -0.00084    0.01333
 37 Pd    0.00362   -0.03078    0.00598
 38 Pd    0.01714    0.02124    0.00549
 39 Pd   -0.02124   -0.01106    0.00287
 40 Pd    0.00225   -0.00152    0.00251
 41 Pd    0.01212   -0.00523   -0.01152
 42 Pd    0.01284   -0.01309    0.00552
 43 Pd    0.01196    0.00859    0.00815
 44 Pd    0.00725    0.01491   -0.01630
 45 Pd    0.00367    0.01245    0.00821
 46 Au   -0.01358    0.00443   -0.00957
 47 Pd   -0.00068    0.00821    0.02716
 48 Pd    0.00434   -0.00326   -0.02186
 49 Pd   -0.00486    0.02563    0.00264
 50 Au    0.00428    0.00342   -0.03009
 51 Pd    0.00122    0.01489    0.00175
 52 Pd    0.01356   -0.00924   -0.00892
 53 Au   -0.00778    0.00239   -0.00111
 54 Au    0.00325   -0.00966    0.01144
 55 Au    0.00104    0.00059   -0.01463
 56 Pd    0.01387    0.01621   -0.00832
 57 Pd    0.01860   -0.01656    0.00375
 58 Pd   -0.00596   -0.00340   -0.01122
 59 Pd   -0.00070   -0.01104    0.01820
 60 Au    0.00281   -0.02393   -0.02720
 61 Pd   -0.02251   -0.01557   -0.01004
 62 Pd   -0.00274   -0.00456   -0.00953

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    53.958    53.957   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    284.395   284.395   1.1% |
Hamiltonian:                                30.541     0.157   0.0% |
 Atomic:                                     4.464     3.166   0.0% |
  XC Correction:                             1.298     1.298   0.0% |
 Calculate atomic Hamiltonians:             19.540    19.540   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 6.293     6.293   0.0% |
LCAO initialization:                       253.472     0.405   0.0% |
 LCAO eigensolver:                          10.259     0.005   0.0% |
  Calculate projections:                     0.168     0.168   0.0% |
  DenseAtomicCorrection:                     0.118     0.118   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           2.294     2.294   0.0% |
  Potential matrix:                          7.557     7.557   0.0% |
  Sum over cells:                            0.099     0.099   0.0% |
 LCAO to grid:                             240.596   240.596   0.9% |
 Set positions (LCAO WFS):                   2.212     0.514   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.256     1.256   0.0% |
  ST tci:                                    0.354     0.354   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.740     0.740   0.0% |
Redistribute:                                0.101     0.101   0.0% |
SCF-cycle:                               25037.776   461.450   1.8% ||
 Davidson:                               21967.060  4140.578  16.1% |-----|
  Apply H:                                1940.657  1903.992   7.4% |--|
   HMM T:                                   36.665    36.665   0.1% |
  Subspace diag:                          3611.214     0.058   0.0% |
   calc_h_matrix:                         2572.276   640.905   2.5% ||
    Apply H:                              1931.370  1893.549   7.4% |--|
     HMM T:                                 37.822    37.822   0.1% |
   diagonalize:                            106.845   106.845   0.4% |
   rotate_psi:                             932.035   932.035   3.6% ||
  calc. matrices:                         7978.865  4132.242  16.0% |-----|
   Apply H:                               3846.622  3774.703  14.7% |-----|
    HMM T:                                  71.920    71.920   0.3% |
  diagonalize:                            2686.530  2686.530  10.4% |---|
  rotate_psi:                             1609.217  1609.217   6.2% |-|
 Density:                                 1708.942     0.012   0.0% |
  Atomic density matrices:                   4.635     4.635   0.0% |
  Mix:                                     690.906   690.906   2.7% ||
  Multipole moments:                         0.243     0.243   0.0% |
  Pseudo density:                         1013.147  1013.136   3.9% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              832.229     4.328   0.0% |
  Atomic:                                  106.616    71.993   0.3% |
   XC Correction:                           34.622    34.622   0.1% |
  Calculate atomic Hamiltonians:           542.488   542.488   2.1% ||
  Communicate:                               0.343     0.343   0.0% |
  Poisson:                                   2.252     2.252   0.0% |
  XC 3D grid:                              176.202   176.202   0.7% |
 Orthonormalize:                            68.095     0.004   0.0% |
  calc_s_matrix:                            11.991    11.991   0.0% |
  inverse-cholesky:                          1.641     1.641   0.0% |
  projections:                              37.235    37.235   0.1% |
  rotate_psi_s:                             17.224    17.224   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      90.592    90.592   0.4% |
-------------------------------------------------------------------
Total:                                             25751.577 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:54:28 2023
