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

User:   lacmarco@node060.cluster
Date:   Mon Mar 27 12:47:30 2023
Arch:   x86_64
Pid:    69687
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.21 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     Au     Pd     Pd               
                 Pd     Au    Au     PPd    Au     Pd       
                                                            
            Pd     Pd    PAu    PPd    Pd     Pd            
       Au     Pd    PPd    PPd    Au     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PAu    APd    PPd    Pd                
                                                            
                Au    PPd    APd    PPd    Pd               
           Pd    PPd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 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 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 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 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 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 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 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    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 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 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 Au     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 Au     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 12:54:11  -235.305910
iter:   2 12:56:31  -219.305623  -1.32  -1.20
iter:   3 12:58:59  -238.879273  -1.26  -1.26
iter:   4 13:01:27  -202.374651  -1.16  -1.23
iter:   5 13:03:51  -193.806872  -0.82  -1.41
iter:   6 13:06:22  -186.667918  -1.90  -1.73
iter:   7 13:08:56  -184.000031  -2.26  -1.79
iter:   8 13:11:21  -182.760395  -2.13  -1.86
iter:   9 13:13:51  -185.040008  -2.14  -1.95
iter:  10 13:16:28  -181.731678  -2.74  -1.95
iter:  11 13:19:06  -181.675127  -3.10  -2.09
iter:  12 13:21:26  -181.501438c -3.00  -2.15
iter:  13 13:24:00  -181.391018c -3.01  -2.24
iter:  14 13:26:40  -181.323926c -3.41  -2.41
iter:  15 13:29:12  -181.544603c -3.49  -2.49
iter:  16 13:31:51  -181.288788c -3.68  -2.45
iter:  17 13:34:22  -181.184328c -3.44  -2.60
iter:  18 13:36:58  -181.153780c -4.07  -2.86
iter:  19 13:39:36  -181.145069c -4.12  -3.00
iter:  20 13:42:10  -181.141671c -4.77  -3.13
iter:  21 13:44:47  -181.144611c -4.56  -3.20
iter:  22 13:47:15  -181.150479c -4.91  -3.17
iter:  23 13:49:55  -181.138158c -4.88  -3.14
iter:  24 13:52:39  -181.137862c -5.36  -3.45
iter:  25 13:55:36  -181.137891c -5.68  -3.52
iter:  26 13:58:17  -181.138029c -5.85  -3.62
iter:  27 14:00:59  -181.137941c -6.12  -3.72
iter:  28 14:03:44  -181.139690c -5.76  -3.78
iter:  29 14:06:26  -181.138039c -6.23  -3.67
iter:  30 14:09:09  -181.137910c -6.18  -3.93
iter:  31 14:11:53  -181.138007c -6.61  -4.08c
iter:  32 14:14:36  -181.137820c -6.46  -4.17c
iter:  33 14:17:20  -181.137686c -6.99  -4.33c
iter:  34 14:20:04  -181.137667c -6.96  -4.42c
iter:  35 14:22:47  -181.137551c -7.26  -4.48c
iter:  36 14:25:30  -181.137572c -7.46c -4.39c

Converged after 36 iterations.

Dipole moment: (-29.441446, 2.510278, 0.026423) |e|*Ang

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

Kinetic:       -305.196853
Potential:      +37.821002
External:        +0.000000
XC:             +92.429282
Entropy (-ST):   -3.507408
Local:           -4.437299
--------------------------
Free energy:   -182.891276
Extrapolated:  -181.137572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51200    1.43949
  0   470     -0.49418    1.36488
  0   471     -0.48660    1.33158
  0   472     -0.47296    1.26959

  1   469     -0.44802    1.15055
  1   470     -0.42866    1.05483
  1   471     -0.41864    1.00482
  1   472     -0.40540    0.93868


Fermi level: -0.41768

No gap

Forces in eV/Ang:
  0 Pd    0.08022    0.09755    0.04986
  1 Pd    0.07427   -0.04801   -0.01455
  2 Pd   -0.01604    0.00457    0.13319
  3 Pd   -0.01321   -0.00012    0.10204
  4 Pd    0.02505   -0.18080   -0.07212
  5 Pd    0.07335    0.03111   -0.26457
  6 Pd    0.04798   -0.09298   -0.14793
  7 Pd    0.01577   -0.16505   -0.11039
  8 Au   -0.25172    0.08600   -0.24384
  9 Pd    0.16670    0.15924    0.02647
 10 Pd    0.26986    0.03922   -0.19589
 11 Au   -0.19274    0.13418    0.36421
 12 Pd    0.16164    0.04372   -0.14234
 13 Pd    0.09227   -0.02008   -0.08433
 14 Au    0.25271    0.03102    0.47120
 15 Pd   -0.13730   -0.15881   -0.09259
 16 Au    0.12995    0.08020   -0.81592
 17 Pd    0.01346   -0.17026   -0.08698
 18 Pd    0.08362    0.12486    0.02999
 19 Pd   -0.07646   -0.03218   -0.08676
 20 Pd    0.07250    0.13270    0.10754
 21 Pd    0.46718    0.20796    0.00769
 22 Au    0.11451   -0.40025    0.23612
 23 Pd    0.22743   -0.17814    0.18340
 24 Pd   -0.06474   -0.17166   -0.06631
 25 Pd   -0.06328   -0.03307   -0.03005
 26 Au    0.11813   -0.23324   -0.02191
 27 Pd    0.01547   -0.03882    0.07479
 28 Pd   -0.01727   -0.10013   -0.00419
 29 Pd   -0.18537   -0.19816    0.18784
 30 Pd    0.13313    0.06116   -0.18838
 31 Pd   -0.00882   -0.00976    0.11233
 32 Pd   -0.07118   -0.12338    0.10108
 33 Pd   -0.06681    0.22256   -0.04855
 34 Pd    0.00998   -0.16593   -0.04315
 35 Au    0.01002   -0.00072    0.00394
 36 Pd   -0.00078    0.12219   -0.09071
 37 Pd   -0.07716   -0.20220   -0.00305
 38 Pd   -0.08039    0.16482    0.01225
 39 Pd   -0.06197    0.14059   -0.16329
 40 Pd    0.08070    0.04903    0.09110
 41 Pd   -0.05824    0.08805    0.04864
 42 Pd   -0.13575    0.12289   -0.08014
 43 Au   -0.00381    0.02327    0.31361
 44 Pd   -0.28161   -0.06862    0.06923
 45 Pd   -0.17839   -0.00168   -0.10641
 46 Pd    0.09764    0.15151   -0.08846
 47 Au   -0.03211    0.01449   -0.42807
 48 Pd    0.08008    0.12479    0.10046
 49 Pd    0.16692    0.10490   -0.05091
 50 Pd   -0.24046   -0.05648   -0.08124
 51 Au   -0.39353    0.23917    0.02542
 52 Pd   -0.22226   -0.02215    0.07467
 53 Pd   -0.10946   -0.04852   -0.09679
 54 Pd    0.05306    0.20184    0.18212
 55 Pd    0.04589   -0.11511   -0.03772
 56 Pd   -0.23935    0.00273   -0.07071
 57 Pd   -0.20693   -0.22171   -0.02062
 58 Au    0.29383    0.16839   -0.23244
 59 Pd    0.27561    0.11366    0.09565
 60 Au    0.24126   -0.28377    0.46299
 61 Au   -0.25571    0.28867    0.63040
 62 Pd   -0.26165   -0.03434   -0.02894

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710294    0.009755   10.004986    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128463    2.452571    9.998545    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538196    0.000457   10.013319    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957244    2.457360   10.010204    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379835    3.258416   12.309620    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965900    0.822235   12.290375    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544599    3.267198   12.302040    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122613    0.802619   12.305794    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.514629    1.646848   14.609281    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.975235    4.111544   14.636313    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.404315    1.642170   14.614076    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.776820    4.109038   14.670086    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231022    4.919116   16.936264    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805320    2.455364   16.942064    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.983836    2.460474   16.997618    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.526070    4.898863    9.990741    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.971560    7.380136    9.918408    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378675    4.897718    9.991302    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.804456    7.384602   10.002999    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.207213    8.188022   12.308156    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803344    5.747138   12.327586    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.424047    8.212036   12.317602    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.970016    5.693843   12.340445    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.400073    6.535178   14.652006    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789620    8.993198   14.627034    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208531    6.549685   14.630660    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.645435    8.987040   14.631474    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378876   -0.003882   16.957977    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631896    7.362103   16.950079    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.521264   -0.019816   16.969282    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.809407    7.378232   16.931660    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376448   -0.000976   10.011233    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.788976    2.445034   10.010108    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.858062    0.022256    9.995145    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284505    2.440779    9.995685    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.703274    3.276424   12.317226    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283429    0.831343   12.307762    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207143    3.256276   12.316528    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.788055    0.835606   12.318057    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.208662    1.652307   14.617337    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.641693    4.100523   14.642775    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.696448    1.647053   14.638529    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.107461    4.107909   14.625652    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539420    4.917071   16.981858    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.092875    2.450510   16.957420    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.684433    4.914576   16.939857    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.293271    2.472523   16.941652    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.211647    4.916193    9.957193    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641630    7.384595   10.010046    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.718964    4.925234    9.994909    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.096990    7.366468    9.991876    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.500448    8.215157   12.319375    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.098810    5.731653   12.324299    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.041441    8.186389   12.307153    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.638929    5.754052   12.335045    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.056976    6.541481   14.629894    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.447217    9.010638   14.626594    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.519107    6.530821   14.631603    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.987948    9.027203   14.610421    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.729833    0.011366   16.960063    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.982691    7.343739   16.996797    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.839172    0.028867   17.013538    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.094871    7.368682   16.947603    ( 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 14:29:33  -187.424108  -1.58
iter:   2 14:32:04  -192.126853  -1.76  -1.94
iter:   3 14:34:43  -185.430616  -2.09  -1.83
iter:   4 14:37:27  -182.025720  -2.81  -2.03
iter:   5 14:40:07  -181.637344  -3.18  -2.41
iter:   6 14:42:40  -181.496539  -3.30  -2.57
iter:   7 14:45:16  -181.446033c -3.48  -2.71
iter:   8 14:48:02  -181.425035c -3.77  -2.85
iter:   9 14:50:45  -181.418002c -4.29  -2.97
iter:  10 14:53:18  -181.413509c -4.87  -3.07
iter:  11 14:55:49  -181.411414c -4.89  -3.12
iter:  12 14:58:30  -181.407798c -4.83  -3.19
iter:  13 15:01:15  -181.408600c -5.00  -3.30
iter:  14 15:04:37  -181.407506c -5.28  -3.36
iter:  15 15:08:06  -181.407858c -5.56  -3.41
iter:  16 15:10:45  -181.406343c -5.72  -3.48
iter:  17 15:13:25  -181.406620c -5.75  -3.56
iter:  18 15:16:05  -181.405662c -5.86  -3.62
iter:  19 15:18:36  -181.405642c -6.10  -3.71
iter:  20 15:21:04  -181.405381c -6.16  -3.79
iter:  21 15:23:42  -181.405772c -6.10  -3.80
iter:  22 15:26:24  -181.405229c -6.22  -3.86
iter:  23 15:29:01  -181.405426c -6.42  -3.94
iter:  24 15:31:27  -181.405287c -6.88  -4.04c
iter:  25 15:34:03  -181.405419c -7.02  -4.09c
iter:  26 15:36:43  -181.405358c -6.91  -4.12c
iter:  27 15:39:18  -181.405603c -6.91  -4.17c
iter:  28 15:42:00  -181.405415c -7.15  -4.18c
iter:  29 15:44:42  -181.405549c -7.53c -4.29c

Converged after 29 iterations.

Dipole moment: (-32.460538, -0.188128, 0.022432) |e|*Ang

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

Kinetic:       -320.475251
Potential:      +50.937823
External:        +0.000000
XC:             +94.286685
Entropy (-ST):   -3.510320
Local:           -4.399645
--------------------------
Free energy:   -183.160709
Extrapolated:  -181.405549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51492    1.43141
  0   470     -0.50103    1.37323
  0   471     -0.48869    1.31895
  0   472     -0.47598    1.26078

  1   469     -0.45093    1.14074
  1   470     -0.43643    1.06906
  1   471     -0.42321    1.00306
  1   472     -0.41180    0.94609


Fermi level: -0.42259

No gap

Forces in eV/Ang:
  0 Pd    0.01771    0.04854   -0.01815
  1 Pd    0.01462   -0.03158   -0.02666
  2 Pd    0.01086    0.00974    0.03107
  3 Pd   -0.01138   -0.00486   -0.01771
  4 Pd    0.08535   -0.03760    0.01106
  5 Pd    0.00619   -0.05364   -0.01516
  6 Pd   -0.02451   -0.05751   -0.05969
  7 Pd    0.01168   -0.00173   -0.03665
  8 Au    0.09654    0.00364    0.08307
  9 Pd   -0.03355   -0.09853    0.21981
 10 Pd   -0.08667    0.00387   -0.01431
 11 Au   -0.01696    0.04581    0.13349
 12 Pd    0.08451    0.04024   -0.03644
 13 Pd    0.06569    0.02131   -0.01731
 14 Au    0.01266   -0.05064    0.09880
 15 Pd   -0.02148    0.00649   -0.00810
 16 Au   -0.02214   -0.00793   -0.19773
 17 Pd   -0.01286   -0.04694   -0.00485
 18 Pd    0.04148    0.02631   -0.01980
 19 Pd    0.07443    0.01064   -0.00035
 20 Pd    0.08573   -0.06019   -0.02797
 21 Pd   -0.05111   -0.07255   -0.13756
 22 Au   -0.00730    0.19427   -0.15402
 23 Pd   -0.03945    0.02090    0.15237
 24 Pd    0.11351   -0.02253    0.00147
 25 Pd    0.03932   -0.02770   -0.03523
 26 Au   -0.09024    0.06226   -0.00020
 27 Pd   -0.08164   -0.00745    0.02262
 28 Pd   -0.01859   -0.05195   -0.00050
 29 Pd   -0.01046   -0.02161   -0.00377
 30 Pd    0.09491    0.01077   -0.07616
 31 Pd    0.01180   -0.00515    0.03146
 32 Pd   -0.02998   -0.04296    0.01331
 33 Pd   -0.03679    0.04992   -0.03076
 34 Pd    0.02423   -0.00984   -0.04533
 35 Au   -0.03508   -0.00203   -0.07151
 36 Pd    0.00029    0.02870   -0.07519
 37 Pd   -0.03894    0.09752   -0.02253
 38 Pd   -0.04847    0.03422   -0.01847
 39 Pd    0.01977   -0.00286    0.00254
 40 Pd   -0.06024    0.02495   -0.06621
 41 Pd   -0.04142    0.06152   -0.01585
 42 Pd    0.02481    0.01723    0.03807
 43 Au   -0.06756   -0.08569    0.16140
 44 Pd   -0.02208    0.01635    0.00759
 45 Pd   -0.03031    0.00831   -0.03168
 46 Pd    0.00968    0.04514   -0.04772
 47 Au    0.04545   -0.00598   -0.13936
 48 Pd    0.00431    0.03292    0.04107
 49 Pd    0.01359    0.02033   -0.00891
 50 Pd   -0.02074   -0.01968   -0.04973
 51 Au    0.10411   -0.09537   -0.17158
 52 Pd   -0.00530    0.01064   -0.04021
 53 Pd   -0.11709    0.01910   -0.04448
 54 Pd   -0.08095   -0.01213   -0.01323
 55 Pd   -0.02171   -0.04283    0.00179
 56 Pd    0.06642    0.02363    0.09448
 57 Pd    0.02505    0.04208    0.08047
 58 Au   -0.10220   -0.06808    0.18735
 59 Pd    0.00169   -0.00300    0.03416
 60 Au    0.04560    0.04033    0.10965
 61 Au    0.06920   -0.03479    0.19184
 62 Pd   -0.06062    0.00184   -0.04399

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713317    0.016281   10.003789    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131075    2.448548    9.995523    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539110    0.001550   10.018515    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955852    2.456846   10.009805    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389200    3.251846   12.309748    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967609    0.817025   12.284965    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542704    3.259792   12.293613    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124073    0.800059   12.300337    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.521188    1.648471   14.614533    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974096    4.103443   14.659884    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.399059    1.643144   14.609745    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.772255    4.115804   14.689414    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.242267    4.923991   16.930370    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813579    2.457324   16.939024    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.988811    2.455579   17.014827    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.521827    4.897261    9.988553    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.971095    7.380455    9.885797    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377512    4.890313    9.989537    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.810037    7.389176   10.001342    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213964    8.188681   12.306870    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.813432    5.742700   12.326184    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.425384    8.207377   12.303201    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.970895    5.708573   12.327596    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.399186    6.534817   14.670722    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.800663    8.988349   14.626234    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211768    6.546287   14.626510    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.637617    8.990250   14.631137    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370487   -0.005227   16.961441    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.629686    7.355181   16.949966    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.517490   -0.024949   16.971590    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.821337    7.380250   16.920912    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377566   -0.001660   10.016170    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.784788    2.438724   10.012969    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.853219    0.030728    9.991200    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.287206    2.437352    9.990282    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.699718    3.276200   12.309739    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283448    0.836132   12.298523    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.201923    3.263652   12.314107    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.781783    0.841589   12.316285    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.209855    1.654030   14.615253    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.636500    4.103861   14.637101    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691238    1.654812   14.637557    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.108123    4.111496   14.628514    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.532237    4.908366   17.003402    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.086490    2.451247   16.959218    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.678666    4.915428   16.934982    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.295699    2.479467   16.935343    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.215979    4.915771    9.936326    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.643238    7.389866   10.015826    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.722801    4.928889    9.993236    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.091339    7.363578    9.985460    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.505763    8.208541   12.301640    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.095050    5.732457   12.321133    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.027512    8.187705   12.301067    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.631153    5.755679   12.336272    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055347    6.535305   14.629539    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.450777    9.013170   14.635543    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.518769    6.532067   14.639796    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.981398    9.022445   14.626839    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.733981    0.012687   16.965045    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.990976    7.343907   17.015033    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.842790    0.029353   17.042855    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.084707    7.368382   16.942546    ( 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 15:48:36  -182.698900  -2.36
iter:   2 15:51:17  -182.135119  -2.52  -2.29
iter:   3 15:53:59  -182.644119  -2.99  -2.47
iter:   4 15:56:39  -181.510920  -3.49  -2.25
iter:   5 15:59:18  -181.471501  -4.36  -2.88
iter:   6 16:01:59  -181.462834c -4.23  -3.08
iter:   7 16:04:37  -181.458531c -4.88  -3.20
iter:   8 16:07:13  -181.455715c -4.75  -3.30
iter:   9 16:09:47  -181.455287c -5.28  -3.46
iter:  10 16:12:27  -181.456686c -5.62  -3.53
iter:  11 16:15:08  -181.454872c -5.61  -3.51
iter:  12 16:17:45  -181.454514c -5.75  -3.58
iter:  13 16:20:23  -181.454278c -5.79  -3.78
iter:  14 16:23:03  -181.454256c -6.19  -3.85
iter:  15 16:25:42  -181.454221c -6.59  -3.95
iter:  16 16:28:14  -181.454430c -6.60  -3.98
iter:  17 16:30:55  -181.454037c -6.45  -4.00c
iter:  18 16:33:37  -181.454279c -6.54  -4.06c
iter:  19 16:36:13  -181.454092c -6.96  -4.23c
iter:  20 16:38:52  -181.454062c -7.15  -4.35c
iter:  21 16:41:34  -181.454032c -7.20  -4.43c
iter:  22 16:44:16  -181.454101c -7.41c -4.50c

Converged after 22 iterations.

Dipole moment: (-33.707434, -0.824929, 0.020932) |e|*Ang

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

Kinetic:       -323.263731
Potential:      +53.145693
External:        +0.000000
XC:             +94.902557
Entropy (-ST):   -3.509418
Local:           -4.483911
--------------------------
Free energy:   -183.208810
Extrapolated:  -181.454101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51859    1.43162
  0   470     -0.50447    1.37248
  0   471     -0.49355    1.32452
  0   472     -0.47898    1.25787

  1   469     -0.45412    1.13866
  1   470     -0.44105    1.07404
  1   471     -0.42563    0.99712
  1   472     -0.41520    0.94502


Fermi level: -0.42621

No gap

Forces in eV/Ang:
  0 Pd   -0.01531   -0.00017   -0.05582
  1 Pd   -0.00268   -0.00573   -0.05879
  2 Pd    0.01642    0.00818   -0.03538
  3 Pd   -0.00557   -0.00209   -0.04431
  4 Pd   -0.02642    0.09725    0.07202
  5 Pd   -0.02676   -0.00130    0.04920
  6 Pd    0.03109    0.02524    0.03332
  7 Pd   -0.00220    0.01369    0.05787
  8 Au    0.02404    0.01120    0.06492
  9 Pd   -0.05635   -0.00410    0.07957
 10 Pd   -0.06674   -0.01252    0.05049
 11 Au   -0.03475    0.00376    0.01694
 12 Pd    0.05007    0.02242    0.04085
 13 Pd    0.04257   -0.02664    0.01258
 14 Au   -0.01828   -0.05513    0.07358
 15 Pd    0.00986    0.02957   -0.01352
 16 Au   -0.01546    0.00326   -0.13700
 17 Pd    0.00324   -0.00137    0.00338
 18 Pd    0.00874   -0.01936   -0.03180
 19 Pd   -0.00628    0.00099    0.01629
 20 Pd   -0.00561   -0.05301   -0.03375
 21 Pd   -0.10551   -0.06256   -0.03520
 22 Au    0.01844    0.04569   -0.01271
 23 Pd   -0.09230    0.02639    0.02378
 24 Pd   -0.02510    0.03924   -0.05094
 25 Pd    0.02387   -0.00123   -0.05275
 26 Au    0.01907    0.03714    0.02566
 27 Pd   -0.03722    0.00070    0.00338
 28 Pd   -0.00201    0.00189    0.01445
 29 Pd    0.02168    0.03658    0.00867
 30 Pd    0.05477    0.00405   -0.00021
 31 Pd    0.01255   -0.00759   -0.03796
 32 Pd    0.00420    0.01190   -0.04128
 33 Pd   -0.00875   -0.01330   -0.04241
 34 Pd    0.00443    0.03936   -0.05821
 35 Au   -0.01576    0.02010   -0.03522
 36 Pd   -0.02453   -0.05700    0.01967
 37 Pd   -0.01042    0.09394   -0.02977
 38 Pd    0.03534   -0.07648    0.03381
 39 Pd    0.00085   -0.04495    0.02100
 40 Pd   -0.04394   -0.01264   -0.10557
 41 Pd    0.00944   -0.02321   -0.04598
 42 Pd    0.05317   -0.02094    0.00442
 43 Au   -0.04815   -0.01902    0.10777
 44 Pd    0.03037   -0.00285    0.00444
 45 Pd    0.01972    0.00000    0.01080
 46 Pd   -0.01223   -0.00329   -0.01443
 47 Au    0.02771   -0.01384   -0.08170
 48 Pd   -0.01668   -0.00959   -0.02904
 49 Pd   -0.02829   -0.00734   -0.02003
 50 Pd    0.02800    0.00322   -0.05456
 51 Au    0.06350   -0.01513   -0.05495
 52 Pd    0.03496    0.01510   -0.01346
 53 Pd    0.04266    0.01133    0.05098
 54 Pd   -0.04158   -0.06150   -0.07938
 55 Pd   -0.01342    0.04056   -0.03757
 56 Pd    0.06798    0.01708    0.02360
 57 Pd    0.07062    0.02892    0.05605
 58 Au   -0.04970   -0.03240    0.05315
 59 Pd   -0.02722   -0.00727    0.01176
 60 Au   -0.02667    0.02108    0.08603
 61 Au    0.04651   -0.04423    0.11069
 62 Pd    0.02197    0.00690   -0.01135

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713146    0.019917    9.995913    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132408    2.445587    9.985968    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541677    0.003208   10.016946    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954359    2.456322   10.004223    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390062    3.260951   12.319206    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965215    0.814651   12.287454    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546415    3.259219   12.293311    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124549    0.799656   12.305023    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.525832    1.651329   14.624233    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966954    4.100207   14.681843    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389280    1.642136   14.613367    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.764098    4.120333   14.703078    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.255397    4.929606   16.932305    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.823842    2.454439   16.938785    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.990283    2.445967   17.035998    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.520307    4.899519    9.985072    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.969627    7.381585    9.846526    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377510    4.885575    9.988608    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.814366    7.389463    9.996416    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.215706    8.188907   12.307932    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.817798    5.734267   12.321626    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.414643    8.198035   12.291783    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.974593    5.718963   12.321503    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.387633    6.537081   14.683837    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.801879    8.990351   14.618436    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216113    6.544331   14.617161    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.637416    8.995269   14.634355    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.361616   -0.006009   16.964001    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.628276    7.351581   16.951869    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.517488   -0.023620   16.975096    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.835239    7.382144   16.914671    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379743   -0.003080   10.013988    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.782959    2.436625   10.009299    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.849340    0.034295    9.983240    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289125    2.440064    9.979519    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.695982    3.278849   12.301482    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280087    0.831336   12.296356    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.197572    3.278590   12.308887    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.783203    0.834956   12.320187    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.210109    1.649596   14.616084    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.628617    4.103994   14.620613    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.689743    1.655793   14.631126    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.114817    4.111097   14.629905    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.522295    4.901899   17.030210    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.085833    2.450738   16.961117    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.677523    4.915810   16.933505    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.295792    2.483228   16.929865    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.221564    4.913774    9.912641    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642225    7.391813   10.015178    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.721803    4.930268    9.989378    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.090969    7.362310    9.974476    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.514300    8.205010   12.286094    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.096629    5.734750   12.318325    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.026210    8.189543   12.304608    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622217    5.749339   12.327163    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053061    6.537253   14.623971    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.460147    9.016699   14.642435    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.526920    6.535130   14.651124    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.973520    9.016930   14.640149    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.733998    0.013057   16.969592    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.992747    7.344984   17.038329    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.849131    0.025436   17.075761    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.081290    7.368961   16.938463    ( 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 16:48:02  -182.357332  -2.50
iter:   2 16:50:34  -186.367786  -2.40  -2.33
iter:   3 16:53:14  -181.819058  -2.74  -2.02
iter:   4 16:55:56  -181.528568  -3.58  -2.61
iter:   5 16:58:36  -181.500827c -4.08  -2.95
iter:   6 17:01:15  -181.492901c -4.63  -3.09
iter:   7 17:03:55  -181.492546c -4.81  -3.23
iter:   8 17:06:36  -181.487478c -4.89  -3.29
iter:   9 17:09:16  -181.487091c -5.43  -3.47
iter:  10 17:11:58  -181.486661c -5.57  -3.55
iter:  11 17:14:35  -181.486290c -5.44  -3.55
iter:  12 17:17:08  -181.485665c -5.98  -3.84
iter:  13 17:19:47  -181.485776c -6.24  -3.94
iter:  14 17:22:30  -181.485496c -6.33  -4.04c
iter:  15 17:25:09  -181.485415c -6.39  -4.17c
iter:  16 17:27:57  -181.485328c -6.82  -4.28c
iter:  17 17:30:59  -181.485358c -6.96  -4.36c
iter:  18 17:33:37  -181.485253c -7.15  -4.44c
iter:  19 17:36:22  -181.485326c -7.37  -4.26c
iter:  20 17:39:01  -181.485328c -7.60c -4.54c

Converged after 20 iterations.

Dipole moment: (-34.165260, -1.262667, 0.018777) |e|*Ang

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

Kinetic:       -328.372115
Potential:      +57.279107
External:        +0.000000
XC:             +95.839614
Entropy (-ST):   -3.502478
Local:           -4.480696
--------------------------
Free energy:   -183.236567
Extrapolated:  -181.485328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52310    1.43414
  0   470     -0.50846    1.37289
  0   471     -0.49802    1.32713
  0   472     -0.48214    1.25448

  1   469     -0.45755    1.13637
  1   470     -0.44448    1.07176
  1   471     -0.42776    0.98828
  1   472     -0.41804    0.93975


Fermi level: -0.43010

No gap

Forces in eV/Ang:
  0 Pd   -0.01772   -0.02443   -0.01397
  1 Pd   -0.00811    0.01437    0.00048
  2 Pd   -0.00045    0.00105   -0.01084
  3 Pd    0.01263    0.00185    0.01180
  4 Pd   -0.05396    0.02151    0.04167
  5 Pd    0.00103    0.04113    0.02583
  6 Pd    0.01888    0.04861    0.03938
  7 Pd   -0.02843    0.01615    0.00949
  8 Au   -0.02805   -0.00303    0.03016
  9 Pd   -0.02828    0.05903    0.00139
 10 Pd    0.02021    0.01291    0.05088
 11 Au   -0.01600   -0.01092   -0.01418
 12 Pd   -0.00052   -0.01108    0.00868
 13 Pd   -0.00508   -0.04604    0.01769
 14 Au   -0.02200   -0.00659    0.04849
 15 Pd    0.02208    0.01975    0.00946
 16 Au    0.00303   -0.00048   -0.05486
 17 Pd    0.01062    0.02716    0.00979
 18 Pd   -0.02120   -0.03073   -0.00574
 19 Pd   -0.04900   -0.01044   -0.00507
 20 Pd   -0.06085    0.02476   -0.01179
 21 Pd   -0.03412   -0.00485    0.01483
 22 Au   -0.01112   -0.03698    0.04865
 23 Pd   -0.01732    0.01231   -0.04953
 24 Pd   -0.07883    0.01860   -0.01748
 25 Pd   -0.02908    0.01706   -0.01613
 26 Au    0.03196   -0.01457    0.02755
 27 Pd    0.05330   -0.00980    0.00719
 28 Pd    0.02939    0.03906   -0.01207
 29 Pd    0.00940    0.03019    0.00157
 30 Pd   -0.01667    0.00909    0.00397
 31 Pd    0.00171   -0.00321   -0.00651
 32 Pd    0.01060    0.03023    0.01071
 33 Pd    0.01916   -0.02766   -0.02506
 34 Pd   -0.01222    0.02022   -0.00785
 35 Au    0.03375   -0.01666   -0.02179
 36 Pd   -0.01144   -0.01045    0.02276
 37 Pd   -0.01139   -0.05088   -0.02929
 38 Pd    0.01898   -0.00309    0.01762
 39 Pd   -0.02492   -0.01266    0.01353
 40 Pd    0.01320   -0.02210   -0.01340
 41 Pd    0.01856   -0.03496   -0.01738
 42 Pd   -0.00938    0.00547   -0.00912
 43 Au   -0.01275    0.01995    0.04724
 44 Pd    0.02357   -0.01103   -0.00315
 45 Pd    0.03288   -0.00775   -0.03021
 46 Pd   -0.00083   -0.02789   -0.02423
 47 Au   -0.01548   -0.00503   -0.03990
 48 Pd   -0.00395   -0.01915   -0.02063
 49 Pd   -0.01507   -0.01022   -0.01819
 50 Pd    0.02399    0.01507   -0.01251
 51 Au    0.00430   -0.01192    0.01770
 52 Pd    0.03524    0.01059    0.01396
 53 Pd    0.08629   -0.01673    0.02842
 54 Pd    0.04030    0.00406   -0.08491
 55 Pd    0.01741    0.02269   -0.02589
 56 Pd    0.02245   -0.00356   -0.00284
 57 Pd    0.01539   -0.01247    0.00739
 58 Au    0.01037    0.00851   -0.00930
 59 Pd   -0.01436   -0.01012   -0.02518
 60 Au   -0.03048   -0.00514    0.06083
 61 Au   -0.00094   -0.02489    0.03098
 62 Pd    0.04059    0.00612    0.01220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711565    0.018644    9.993150    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132009    2.446193    9.984422    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542113    0.003713   10.016326    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955380    2.456374   10.004693    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385833    3.263412   12.325114    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965276    0.817977   12.290076    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548496    3.263384   12.296358    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121633    0.801245   12.305734    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.524908    1.651456   14.630188    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962441    4.104664   14.688971    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388983    1.643612   14.619039    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.760857    4.120670   14.706084    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.258674    4.929836   16.932599    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.825832    2.449326   16.940323    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.988460    2.443159   17.046311    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.522065    4.901982    9.985510    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.969481    7.381568    9.831135    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378460    4.887000    9.989431    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.813375    7.386678    9.994851    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.211807    8.187936   12.307378    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.813221    5.735046   12.319321    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.409014    8.195174   12.289379    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.973692    5.719531   12.323395    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.383826    6.538981   14.682985    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.795363    8.992038   14.615575    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214037    6.545446   14.613558    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.639261    8.995220   14.637803    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.365024   -0.007400   16.965637    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631054    7.354444   16.950690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518152   -0.020697   16.975761    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.836955    7.383665   16.912676    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380409   -0.003715   10.013781    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.783270    2.438812   10.010496    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.850264    0.032801    9.978848    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.288460    2.442281    9.976480    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.698689    3.277201   12.296634    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.278431    0.830351   12.297049    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.194923    3.276257   12.304528    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.784421    0.834765   12.322236    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.207658    1.647761   14.617600    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.628091    4.102069   14.616025    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.690767    1.653300   14.628179    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.114857    4.112155   14.629733    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.518365    4.901704   17.042135    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.087698    2.449703   16.961192    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.680323    4.915143   16.929153    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.296006    2.481560   16.925443    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.221324    4.912877    9.902231    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641837    7.390660   10.013721    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.720434    4.929784    9.986661    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.092981    7.363417    9.970755    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.517484    8.201530   12.282880    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.100466    5.736399   12.318843    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.033316    8.188192   12.307194    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.624194    5.749063   12.316450    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054384    6.539033   14.620432    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.464850    9.017170   14.644752    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529861    6.534701   14.654840    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.972013    9.016051   14.644198    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.732680    0.012000   16.968032    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.990668    7.345074   17.050489    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.850895    0.021751   17.087448    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.084005    7.369722   16.938462    ( 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 17:42:52  -181.636139  -3.13
iter:   2 17:45:28  -181.558075  -3.45  -2.73
iter:   3 17:48:05  -181.614529c -4.01  -2.99
iter:   4 17:50:42  -181.504006c -4.45  -2.74
iter:   5 17:53:23  -181.499210c -5.22  -3.32
iter:   6 17:56:13  -181.497411c -5.04  -3.49
iter:   7 17:59:02  -181.496949c -5.53  -3.65
iter:   8 18:01:49  -181.496700c -5.96  -3.75
iter:   9 18:04:40  -181.496761c -6.26  -3.81
iter:  10 18:07:30  -181.498320c -5.98  -3.82
iter:  11 18:10:20  -181.496434c -6.14  -3.71
iter:  12 18:13:09  -181.496535c -6.65  -4.07c
iter:  13 18:16:03  -181.496559c -6.98  -4.15c
iter:  14 18:18:50  -181.496501c -7.10  -4.20c
iter:  15 18:21:34  -181.496525c -6.93  -4.28c
iter:  16 18:24:21  -181.496790c -6.90  -4.32c
iter:  17 18:27:07  -181.496470c -7.28  -4.20c
iter:  18 18:29:52  -181.496489c -7.59c -4.56c

Converged after 18 iterations.

Dipole moment: (-33.735514, -0.860149, 0.018842) |e|*Ang

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

Kinetic:       -331.194222
Potential:      +59.718285
External:        +0.000000
XC:             +96.228930
Entropy (-ST):   -3.499934
Local:           -4.499516
--------------------------
Free energy:   -183.246455
Extrapolated:  -181.496489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52460    1.43345
  0   470     -0.51052    1.37460
  0   471     -0.49974    1.32733
  0   472     -0.48365    1.25375

  1   469     -0.45925    1.13655
  1   470     -0.44567    1.06939
  1   471     -0.42889    0.98561
  1   472     -0.41918    0.93711


Fermi level: -0.43177

No gap

Forces in eV/Ang:
  0 Pd   -0.00830   -0.01731   -0.00911
  1 Pd    0.00936    0.00711   -0.00879
  2 Pd   -0.00144    0.00006    0.00073
  3 Pd    0.00806    0.00289    0.01144
  4 Pd   -0.03208    0.00951    0.03121
  5 Pd   -0.00813    0.00916    0.03425
  6 Pd    0.00758    0.01763    0.03586
  7 Pd   -0.00163    0.00051   -0.00243
  8 Au   -0.00668   -0.00018   -0.01038
  9 Pd   -0.02660    0.02713    0.04321
 10 Pd   -0.00270    0.00985    0.04759
 11 Au    0.00518    0.00063   -0.01887
 12 Pd    0.00752   -0.00398   -0.00197
 13 Pd   -0.00185   -0.03538    0.02471
 14 Au   -0.00507    0.01216    0.02595
 15 Pd    0.01714    0.00969   -0.00039
 16 Au    0.00806   -0.00619   -0.02464
 17 Pd    0.00262    0.01737    0.00259
 18 Pd   -0.01669   -0.01607   -0.01157
 19 Pd   -0.01364    0.01065   -0.00051
 20 Pd   -0.01711   -0.00148   -0.01411
 21 Pd   -0.02499    0.01364   -0.01254
 22 Au   -0.00679   -0.03377    0.01673
 23 Pd   -0.01033    0.01414   -0.00601
 24 Pd   -0.02972    0.00924   -0.01796
 25 Pd   -0.01001    0.00221   -0.02559
 26 Au    0.00703   -0.00901   -0.02232
 27 Pd    0.04658   -0.00234    0.01916
 28 Pd    0.01766    0.01371   -0.00586
 29 Pd    0.00051    0.00523    0.01225
 30 Pd   -0.01467    0.00636    0.00140
 31 Pd   -0.00351    0.00103    0.00433
 32 Pd    0.00013    0.01612    0.00692
 33 Pd    0.01182   -0.01114   -0.01707
 34 Pd   -0.01348    0.00173   -0.01679
 35 Au    0.01399    0.00222    0.00839
 36 Pd   -0.01445   -0.01291    0.00584
 37 Pd   -0.00515   -0.01163   -0.01437
 38 Pd    0.00529   -0.01077    0.00703
 39 Pd   -0.01071   -0.00941    0.01450
 40 Pd    0.00387   -0.00496   -0.03987
 41 Pd    0.00319   -0.01103   -0.02030
 42 Pd   -0.00759    0.00375   -0.00519
 43 Au    0.00531    0.01417    0.01546
 44 Pd   -0.00021   -0.00563    0.01017
 45 Pd    0.00841   -0.00514   -0.02567
 46 Pd    0.00315   -0.02191   -0.01393
 47 Au   -0.02245   -0.00032   -0.01878
 48 Pd   -0.00193   -0.00118   -0.01737
 49 Pd    0.00295   -0.00093   -0.03057
 50 Pd    0.01244    0.00805   -0.01764
 51 Au    0.00382    0.01807    0.01475
 52 Pd    0.01288   -0.00644   -0.00075
 53 Pd    0.03462    0.00743    0.01464
 54 Pd    0.01031   -0.00633   -0.04585
 55 Pd    0.00314    0.00649   -0.02630
 56 Pd    0.01558    0.00047   -0.00385
 57 Pd    0.00381   -0.01092    0.03915
 58 Au   -0.00506    0.00898   -0.01218
 59 Pd   -0.00313   -0.00552   -0.00598
 60 Au   -0.00562   -0.01753    0.02691
 61 Au   -0.00037   -0.00203    0.01251
 62 Pd    0.02542   -0.00595    0.01626

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709956    0.017348    9.990337    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.131604    2.446810    9.982847    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542556    0.004227   10.015694    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956420    2.456428   10.005171    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381527    3.265917   12.331128    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965338    0.821363   12.292744    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550614    3.267622   12.299460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118664    0.802862   12.306457    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.523968    1.651584   14.636250    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957848    4.109202   14.696227    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388681    1.645115   14.624812    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.757559    4.121012   14.709143    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.262011    4.930070   16.932898    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.827857    2.444122   16.941889    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.986605    2.440301   17.056809    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.523855    4.904488    9.985955    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.969332    7.381550    9.815470    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379427    4.888449    9.990268    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.812365    7.383845    9.993258    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.207839    8.186947   12.306813    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.808561    5.735839   12.316974    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.403284    8.192262   12.286931    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.972775    5.720110   12.325322    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.379952    6.540914   14.682118    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.788730    8.993755   14.612663    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211925    6.546582   14.609892    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.641139    8.995171   14.641312    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.368492   -0.008815   16.967304    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633882    7.357358   16.949490    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518829   -0.017723   16.976437    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.838702    7.385214   16.910644    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381086   -0.004361   10.013569    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.783587    2.441038   10.011714    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.851204    0.031281    9.974377    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.287782    2.444538    9.973387    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.701443    3.275524   12.291700    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.276746    0.829349   12.297755    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.192227    3.273883   12.300091    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785661    0.834571   12.324321    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.205163    1.645893   14.619143    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.627556    4.100108   14.611356    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691810    1.650762   14.625179    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.114898    4.113233   14.629558    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.514365    4.901506   17.054272    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.089595    2.448650   16.961267    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.683172    4.914464   16.924723    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.296225    2.479861   16.920943    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.221079    4.911964    9.891634    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641443    7.389485   10.012239    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.719040    4.929292    9.983895    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.095027    7.364544    9.966968    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.520725    8.197988   12.279608    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.104372    5.738077   12.319371    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.040549    8.186817   12.309825    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.626206    5.748783   12.305546    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055731    6.540844   14.616830    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.469637    9.017650   14.647110    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.532855    6.534264   14.658621    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.970479    9.015157   14.648320    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.731339    0.010923   16.966445    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.988553    7.345165   17.062866    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.852689    0.018001   17.099344    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.086769    7.370496   16.938462    ( 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 18:33:49  -181.629558  -3.13
iter:   2 18:36:34  -181.569982  -3.48  -2.75
iter:   3 18:39:18  -181.661854c -3.91  -2.95
iter:   4 18:42:04  -181.506716c -4.38  -2.67
iter:   5 18:44:49  -181.503097c -5.20  -3.33
iter:   6 18:47:34  -181.501390c -5.06  -3.47
iter:   7 18:50:19  -181.500910c -5.48  -3.63
iter:   8 18:53:05  -181.500624c -5.90  -3.74
iter:   9 18:55:51  -181.500698c -6.21  -3.81
iter:  10 18:58:35  -181.502126c -5.98  -3.81
iter:  11 19:01:17  -181.500405c -6.12  -3.72
iter:  12 19:04:01  -181.500473c -6.62  -4.05c
iter:  13 19:06:47  -181.500508c -6.94  -4.12c
iter:  14 19:09:18  -181.500437c -7.08  -4.17c
iter:  15 19:11:59  -181.500441c -6.90  -4.25c
iter:  16 19:14:36  -181.500714c -6.86  -4.28c
iter:  17 19:17:17  -181.500382c -7.24  -4.18c
iter:  18 19:20:02  -181.500386c -7.53c -4.54c

Converged after 18 iterations.

Dipole moment: (-33.297534, -0.451344, 0.018769) |e|*Ang

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

Kinetic:       -333.025464
Potential:      +61.232253
External:        +0.000000
XC:             +96.546915
Entropy (-ST):   -3.497347
Local:           -4.505417
--------------------------
Free energy:   -183.249060
Extrapolated:  -181.500386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52579    1.43218
  0   470     -0.51247    1.37650
  0   471     -0.50122    1.32723
  0   472     -0.48494    1.25270

  1   469     -0.46077    1.13657
  1   470     -0.44671    1.06707
  1   471     -0.42980    0.98261
  1   472     -0.42009    0.93417


Fermi level: -0.43328

No gap

Forces in eV/Ang:
  0 Pd   -0.00018   -0.01053    0.00331
  1 Pd    0.02269    0.00318   -0.00571
  2 Pd   -0.00561   -0.00339    0.01608
  3 Pd    0.00420    0.00666    0.02156
  4 Pd   -0.00880   -0.00679    0.01548
  5 Pd   -0.01282   -0.02068    0.03488
  6 Pd   -0.00809   -0.01253    0.02903
  7 Pd    0.02283   -0.01403   -0.01686
  8 Au    0.01085    0.00122   -0.04794
  9 Pd   -0.01270   -0.00232    0.05700
 10 Pd   -0.01723    0.00549    0.03610
 11 Au    0.02401    0.01100   -0.02272
 12 Pd    0.00674   -0.00135   -0.02021
 13 Pd   -0.00472   -0.02067    0.02911
 14 Au    0.01065    0.02783    0.00608
 15 Pd    0.01020   -0.00125   -0.00200
 16 Au    0.01097   -0.00976    0.00771
 17 Pd   -0.00636    0.00901    0.00100
 18 Pd   -0.01372   -0.00002   -0.01252
 19 Pd    0.01927    0.03001    0.00162
 20 Pd    0.02122   -0.02100   -0.00851
 21 Pd   -0.00721    0.03612   -0.02430
 22 Au   -0.00354   -0.03321   -0.00311
 23 Pd    0.00670    0.01172    0.01889
 24 Pd    0.01852   -0.00191   -0.01184
 25 Pd    0.00528   -0.01283   -0.02562
 26 Au   -0.01421   -0.00205   -0.06333
 27 Pd    0.03947    0.00492    0.02575
 28 Pd    0.00968   -0.00715   -0.00491
 29 Pd   -0.00652   -0.01913    0.01422
 30 Pd   -0.02043    0.00470   -0.00327
 31 Pd   -0.00650    0.00315    0.02142
 32 Pd   -0.00991    0.00036    0.00862
 33 Pd    0.00636    0.00263    0.00114
 34 Pd   -0.01210   -0.01832   -0.01231
 35 Au   -0.00549    0.02162    0.03325
 36 Pd   -0.01433   -0.01115   -0.00789
 37 Pd    0.00556    0.01647    0.00680
 38 Pd   -0.00977   -0.01378   -0.00339
 39 Pd    0.00506    0.00002    0.01076
 40 Pd   -0.00128    0.01057   -0.05046
 41 Pd   -0.01227    0.01268   -0.01437
 42 Pd   -0.01221   -0.00031   -0.00317
 43 Au    0.02294    0.01120   -0.00854
 44 Pd   -0.02109   -0.00093    0.01653
 45 Pd   -0.01325   -0.00031   -0.02346
 46 Pd    0.00825   -0.01830   -0.00739
 47 Au   -0.02784    0.00532    0.00381
 48 Pd    0.00379    0.01642   -0.01228
 49 Pd    0.02340    0.00685   -0.03393
 50 Pd   -0.00035    0.00138   -0.01112
 51 Au    0.00044    0.04737    0.01847
 52 Pd   -0.01122   -0.02510   -0.01304
 53 Pd   -0.01737    0.02880   -0.00425
 54 Pd   -0.01167   -0.01255    0.00358
 55 Pd   -0.00924   -0.01008   -0.01896
 56 Pd   -0.00019    0.00046   -0.00874
 57 Pd   -0.01412   -0.00585    0.04943
 58 Au   -0.01782    0.01066   -0.02124
 59 Pd    0.00763   -0.00179    0.00701
 60 Au    0.01532   -0.02779   -0.00286
 61 Au   -0.00010    0.01484   -0.00646
 62 Pd    0.01258   -0.01625    0.02047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709415    0.015921    9.989765    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133604    2.447323    9.981836    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542161    0.004069   10.017012    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957162    2.457074   10.007385    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379287    3.266052   12.334508    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964164    0.820536   12.296880    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550532    3.267829   12.303204    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119841    0.802066   12.305084    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.524651    1.651732   14.633667    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955189    4.110488   14.703865    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387014    1.646129   14.630075    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.758770    4.122144   14.707955    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.263683    4.929996   16.931081    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.828032    2.440486   16.945139    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.987003    2.442030   17.060736    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.525402    4.905173    9.985925    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.970327    7.380623    9.811219    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379146    4.889786    9.990637    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.810728    7.382919    9.991582    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.208343    8.189447   12.306773    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.809017    5.734164   12.315430    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.400796    8.194758   12.283897    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.972131    5.717109   12.325697    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.379374    6.542633   14.683559    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.788295    8.994122   14.610627    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211709    6.545754   14.606321    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.640423    8.994931   14.636484    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373381   -0.008813   16.970263    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.635723    7.357652   16.948628    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518430   -0.018563   16.977989    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.837292    7.386156   16.909695    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380686   -0.004270   10.015528    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.782764    2.441805   10.012943    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.852125    0.031024    9.973057    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286414    2.443534    9.971263    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.701844    3.276999   12.293255    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.274861    0.827996   12.297251    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.191886    3.274583   12.299304    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.785140    0.833243   12.324668    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204820    1.645308   14.620651    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.627298    4.100463   14.605156    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691001    1.651123   14.622875    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.113728    4.113561   14.629193    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.515261    4.902526   17.057328    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.088223    2.448218   16.962842    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.682856    4.914212   16.921070    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.297075    2.477572   16.918797    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.218353    4.912176    9.888619    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.641677    7.390642   10.010604    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.720796    4.929773    9.979812    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.095657    7.365046    9.964729    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.521772    8.201314   12.280348    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.104578    5.736253   12.318332    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.041283    8.189069   12.310268    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.625808    5.747544   12.302365    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055314    6.540476   14.613890    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471133    9.017834   14.647023    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.532462    6.533549   14.664458    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.968347    9.015899   14.647598    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.731629    0.010405   16.966569    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.989303    7.342564   17.066556    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.853229    0.018200   17.102501    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.088863    7.369216   16.940406    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:24:02  -181.521667  -3.62
iter:   2 19:26:45  -181.600068  -4.13  -3.20
iter:   3 19:29:24  -181.514427c -4.40  -2.79
iter:   4 19:32:03  -181.505454c -5.28  -3.28
iter:   5 19:34:45  -181.504902c -5.50  -3.65
iter:   6 19:37:26  -181.504209c -5.76  -3.78
iter:   7 19:40:06  -181.504086c -6.03  -3.90
iter:   8 19:42:47  -181.503872c -6.34  -4.01c
iter:   9 19:45:29  -181.504291c -6.42  -4.09c
iter:  10 19:48:08  -181.503785c -6.59  -4.02c
iter:  11 19:50:49  -181.503910c -6.68  -4.14c
iter:  12 19:53:31  -181.503791c -7.22  -4.38c
iter:  13 19:56:13  -181.503856c -7.43c -4.44c

Converged after 13 iterations.

Dipole moment: (-33.126076, -0.324807, 0.017665) |e|*Ang

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

Kinetic:       -333.802950
Potential:      +61.872295
External:        +0.000000
XC:             +96.675418
Entropy (-ST):   -3.495511
Local:           -4.500863
--------------------------
Free energy:   -183.251612
Extrapolated:  -181.503856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52648    1.43202
  0   470     -0.51368    1.37856
  0   471     -0.50187    1.32686
  0   472     -0.48548    1.25185

  1   469     -0.46140    1.13615
  1   470     -0.44717    1.06571
  1   471     -0.43067    0.98335
  1   472     -0.42071    0.93364


Fermi level: -0.43400

No gap

Forces in eV/Ang:
  0 Pd    0.00524    0.01255    0.00299
  1 Pd    0.00484    0.00350    0.01360
  2 Pd   -0.00103    0.00236    0.00137
  3 Pd    0.00064   -0.00084    0.02132
  4 Pd    0.01313   -0.02042    0.00608
  5 Pd    0.01164    0.00126   -0.01215
  6 Pd   -0.01677   -0.01188   -0.00529
  7 Pd   -0.00952    0.00553   -0.02160
  8 Au   -0.00602    0.00293    0.01701
  9 Pd    0.02377   -0.00748    0.01873
 10 Pd    0.00057    0.00323    0.01770
 11 Au    0.00005   -0.00983   -0.00186
 12 Pd    0.00387   -0.00024   -0.01976
 13 Pd    0.00129    0.01927    0.00707
 14 Au   -0.00466    0.00438   -0.00655
 15 Pd   -0.00338   -0.00613    0.00276
 16 Au   -0.00683   -0.00735    0.02917
 17 Pd   -0.00842   -0.00532    0.00267
 18 Pd    0.00561    0.00743    0.00096
 19 Pd    0.00121   -0.01633   -0.02065
 20 Pd    0.00769    0.00795   -0.00191
 21 Pd    0.01430   -0.00312    0.00529
 22 Au   -0.00757    0.01164    0.02433
 23 Pd    0.00945    0.00539   -0.01062
 24 Pd    0.01285   -0.00636    0.01308
 25 Pd    0.00410    0.00491    0.00864
 26 Au    0.00282   -0.00360    0.02556
 27 Pd   -0.01680   -0.00825   -0.00906
 28 Pd   -0.00331   -0.00062   -0.01921
 29 Pd    0.01631   -0.01074   -0.01853
 30 Pd    0.00083   -0.00203   -0.00519
 31 Pd   -0.00476    0.00902    0.01238
 32 Pd   -0.01076   -0.01056    0.01009
 33 Pd   -0.00566    0.00482    0.00426
 34 Pd    0.00683   -0.00278    0.01517
 35 Au   -0.00918   -0.00509   -0.02819
 36 Pd    0.01086    0.03137   -0.01575
 37 Pd    0.00479   -0.00022   -0.00265
 38 Pd   -0.01972    0.02124    0.00122
 39 Pd   -0.00526    0.01740    0.00178
 40 Pd   -0.00774    0.00622    0.00871
 41 Pd    0.00199    0.00206    0.00711
 42 Pd    0.00316   -0.00744    0.01902
 43 Au    0.00591   -0.00939   -0.00076
 44 Pd    0.00000    0.00026   -0.00477
 45 Pd   -0.01457    0.00028   -0.00737
 46 Pd    0.00513    0.00616   -0.00095
 47 Au    0.00268    0.00446    0.01492
 48 Pd    0.00479    0.00225   -0.00086
 49 Pd    0.00590   -0.00126   -0.00610
 50 Pd   -0.00133   -0.00207    0.01859
 51 Au   -0.01421   -0.02187    0.00728
 52 Pd   -0.00389    0.01608   -0.01855
 53 Pd   -0.00992   -0.01406   -0.02755
 54 Pd   -0.00464    0.01170   -0.00816
 55 Pd   -0.00137    0.00931    0.00312
 56 Pd   -0.03415   -0.01000    0.01110
 57 Pd   -0.01584    0.00881   -0.01223
 58 Au    0.00914   -0.00516    0.00404
 59 Pd    0.00738   -0.00638   -0.00370
 60 Au    0.02084   -0.00244   -0.01220
 61 Au    0.01801   -0.00888   -0.01443
 62 Pd   -0.00766   -0.00681    0.00876

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    76.836    76.835   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    330.834   330.834   1.3% ||
Hamiltonian:                                42.181     0.212   0.0% |
 Atomic:                                     6.733     5.139   0.0% |
  XC Correction:                             1.594     1.594   0.0% |
 Calculate atomic Hamiltonians:             27.253    27.253   0.1% |
 Communicate:                                0.064     0.064   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 7.825     7.825   0.0% |
LCAO initialization:                       229.084     0.380   0.0% |
 LCAO eigensolver:                           9.524     0.005   0.0% |
  Calculate projections:                     0.123     0.123   0.0% |
  DenseAtomicCorrection:                     0.103     0.103   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           1.148     1.148   0.0% |
  Potential matrix:                          8.019     8.019   0.0% |
  Sum over cells:                            0.101     0.101   0.0% |
 LCAO to grid:                             216.878   216.878   0.8% |
 Set positions (LCAO WFS):                   2.302     0.607   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.269     1.269   0.0% |
  ST tci:                                    0.344     0.344   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                0.797     0.797   0.0% |
Redistribute:                                0.114     0.114   0.0% |
SCF-cycle:                               24983.536   814.879   3.2% ||
 Davidson:                               21577.874  4115.698  16.0% |-----|
  Apply H:                                1890.298  1852.587   7.2% |--|
   HMM T:                                   37.711    37.711   0.1% |
  Subspace diag:                          3564.796     0.060   0.0% |
   calc_h_matrix:                         2471.909   635.028   2.5% ||
    Apply H:                              1836.881  1796.375   7.0% |--|
     HMM T:                                 40.506    40.506   0.2% |
   diagonalize:                            158.603   158.603   0.6% |
   rotate_psi:                             934.224   934.224   3.6% ||
  calc. matrices:                         7768.109  4033.356  15.7% |-----|
   Apply H:                               3734.753  3657.649  14.2% |-----|
    HMM T:                                  77.105    77.105   0.3% |
  diagonalize:                            2762.129  2762.129  10.7% |---|
  rotate_psi:                             1476.843  1476.843   5.7% |-|
 Density:                                 1692.269     0.013   0.0% |
  Atomic density matrices:                   4.465     4.465   0.0% |
  Mix:                                     696.869   696.869   2.7% ||
  Multipole moments:                         0.240     0.240   0.0% |
  Pseudo density:                          990.682   990.671   3.8% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              809.119     4.111   0.0% |
  Atomic:                                  121.538    89.077   0.3% |
   XC Correction:                           32.461    32.461   0.1% |
  Calculate atomic Hamiltonians:           515.340   515.340   2.0% ||
  Communicate:                               1.557     1.557   0.0% |
  Poisson:                                   2.023     2.023   0.0% |
  XC 3D grid:                              164.549   164.549   0.6% |
 Orthonormalize:                            89.394     0.005   0.0% |
  calc_s_matrix:                            14.968    14.968   0.1% |
  inverse-cholesky:                          5.613     5.613   0.0% |
  projections:                              47.267    47.267   0.2% |
  rotate_psi_s:                             21.541    21.541   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     102.074   102.074   0.4% |
-------------------------------------------------------------------
Total:                                             25765.458 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:56:56 2023
