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

User:   lacmarco@node048.cluster
Date:   Mon Mar 27 11:53:52 2023
Arch:   x86_64
Pid:    11334
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: 254.17 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Au     Pd     Au               
                 Pd     Pd    Pd     APd    Pd     Pd       
                                                            
            Pd     Pd    APd    PPd    Au     Pd            
       Pd     Au    PPd    PPd    Pd     Au                 
                          Pd     Pd     Au     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Au     Au                         
       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 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    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 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 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 Au    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 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 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 Au     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 12:01:32  -234.564385
iter:   2 12:04:21  -218.795188  -1.31  -1.20
iter:   3 12:07:18  -231.340334  -1.32  -1.27
iter:   4 12:10:26  -207.439944  -1.12  -1.25
iter:   5 12:13:25  -196.820822  -0.79  -1.39
iter:   6 12:16:02  -188.047415  -1.86  -1.72
iter:   7 12:18:39  -183.812416  -2.06  -1.80
iter:   8 12:21:17  -182.582260  -2.37  -1.85
iter:   9 12:23:52  -181.932039  -2.05  -1.94
iter:  10 12:26:18  -183.348095  -2.65  -2.09
iter:  11 12:28:49  -181.382676  -2.97  -2.00
iter:  12 12:31:26  -181.189390  -3.22  -2.17
iter:  13 12:34:04  -180.953999c -2.92  -2.26
iter:  14 12:36:34  -180.914842c -3.27  -2.46
iter:  15 12:39:04  -180.892680c -3.75  -2.56
iter:  16 12:41:33  -181.124983c -3.70  -2.67
iter:  17 12:44:06  -180.852431c -3.81  -2.50
iter:  18 12:46:29  -180.825963c -3.94  -2.79
iter:  19 12:48:32  -180.810931c -4.14  -2.98
iter:  20 12:50:37  -180.808681c -4.81  -3.17
iter:  21 12:52:40  -180.807279c -5.01  -3.24
iter:  22 12:54:44  -180.818082c -4.83  -3.31
iter:  23 12:56:50  -180.807795c -5.11  -3.19
iter:  24 12:58:58  -180.806372c -5.64  -3.44
iter:  25 13:01:05  -180.806767c -6.04  -3.52
iter:  26 13:03:10  -180.806725c -6.11  -3.57
iter:  27 13:05:16  -180.806767c -6.12  -3.65
iter:  28 13:07:19  -180.807462c -6.23  -3.73
iter:  29 13:09:30  -180.807051c -6.09  -3.73
iter:  30 13:11:37  -180.806680c -6.28  -3.86
iter:  31 13:14:08  -180.806882c -6.30  -3.99
iter:  32 13:17:17  -180.806641c -6.49  -4.10c
iter:  33 13:20:27  -180.806540c -6.96  -4.27c
iter:  34 13:23:30  -180.806537c -7.32  -4.34c
iter:  35 13:26:34  -180.806380c -7.28  -4.39c
iter:  36 13:29:41  -180.806276c -7.18  -4.45c
iter:  37 13:32:43  -180.806303c -7.91c -4.62c

Converged after 37 iterations.

Dipole moment: (-29.901499, 1.426371, 0.045454) |e|*Ang

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

Kinetic:       -302.085514
Potential:      +35.590228
External:        +0.000000
XC:             +91.880145
Entropy (-ST):   -3.500575
Local:           -4.440874
--------------------------
Free energy:   -182.556590
Extrapolated:  -180.806303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49011    1.40757
  0   470     -0.48409    1.38215
  0   471     -0.46931    1.31735
  0   472     -0.45515    1.25231

  1   469     -0.44983    1.22724
  1   470     -0.43436    1.15272
  1   471     -0.41430    1.05359
  1   472     -0.39895    0.97687


Fermi level: -0.40357

No gap

Forces in eV/Ang:
  0 Pd   -0.01786    0.03657    0.12533
  1 Pd   -0.20246   -0.07514   -0.08323
  2 Pd   -0.07263   -0.03561   -0.05360
  3 Au   -0.08129   -0.07418   -0.64091
  4 Pd    0.18296    0.14933    0.41264
  5 Pd    0.16782   -0.12289    0.22408
  6 Au   -0.05413   -0.14229    0.17067
  7 Pd   -0.20864    0.09236   -0.06913
  8 Pd    0.14740    0.12092    0.08476
  9 Pd    0.32118   -0.08827    0.29628
 10 Pd    0.02011    0.04583   -0.02861
 11 Pd   -0.40190   -0.09818    0.16365
 12 Pd   -0.08570   -0.17006    0.04149
 13 Pd    0.02160   -0.08764   -0.28600
 14 Pd   -0.04658   -0.07569   -0.30181
 15 Pd    0.02031    0.17474   -0.18691
 16 Pd    0.01226   -0.00884    0.10191
 17 Pd    0.01584    0.24395    0.03597
 18 Pd   -0.08792   -0.05443   -0.01488
 19 Au    0.12204    0.07207   -0.41149
 20 Pd   -0.18829   -0.17371   -0.08257
 21 Pd   -0.25269   -0.01468   -0.17200
 22 Pd    0.35436    0.15108   -0.05385
 23 Pd   -0.00615   -0.37581   -0.00414
 24 Au   -0.08218    0.18366   -0.05801
 25 Au   -0.23220   -0.27815    0.03873
 26 Pd    0.34362    0.35397   -0.07544
 27 Pd    0.01026    0.27673   -0.07596
 28 Au   -0.07653    0.07775    0.64757
 29 Pd    0.13775    0.18621    0.08127
 30 Pd   -0.01645   -0.14222    0.10743
 31 Pd    0.01809   -0.23035    0.03676
 32 Au    0.18677   -0.00610   -0.43926
 33 Pd    0.06955   -0.11101    0.10148
 34 Pd    0.14387    0.00164    0.09905
 35 Pd   -0.19245   -0.18793   -0.10259
 36 Pd   -0.00636   -0.01975    0.04864
 37 Pd    0.05198   -0.00618    0.00113
 38 Pd    0.03495   -0.15122    0.24883
 39 Pd   -0.14088   -0.12431   -0.11046
 40 Au    0.07552   -0.23497    0.02086
 41 Pd   -0.03773    0.11410   -0.20593
 42 Pd    0.03520   -0.23103    0.23437
 43 Pd   -0.03145   -0.31110   -0.06004
 44 Pd    0.11543    0.12218   -0.07008
 45 Pd    0.06456   -0.20729    0.08911
 46 Pd   -0.10518    0.03653    0.03196
 47 Pd    0.06829    0.09180    0.08299
 48 Pd    0.07278   -0.01381   -0.02912
 49 Pd   -0.09216   -0.05682   -0.04335
 50 Pd    0.00123    0.10116   -0.01394
 51 Pd    0.08593    0.24655   -0.10592
 52 Au   -0.21975    0.16129   -0.22407
 53 Pd    0.10774    0.16587    0.03336
 54 Pd   -0.00097   -0.12066   -0.28342
 55 Pd    0.02420    0.05830   -0.19895
 56 Pd   -0.10823    0.32392   -0.24160
 57 Au    0.20562   -0.15131   -0.17886
 58 Pd   -0.15875    0.21402   -0.41879
 59 Au   -0.03190    0.21417    0.62632
 60 Au    0.25023   -0.18787    0.46893
 61 Pd   -0.13353    0.29704   -0.01370
 62 Au   -0.12755    0.05468    0.64592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700486    0.003657   10.012533    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100790    2.449858    9.991677    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532537   -0.003561    9.994640    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.950436    2.449954    9.935909    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395626    3.291429   12.358097    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975347    0.806835   12.339241    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.534387    3.262267   12.333899    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.100172    0.828360   12.309920    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.554541    1.650340   14.642142    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.990683    4.086794   14.663293    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379340    1.642831   14.630804    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.755904    4.085802   14.650031    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206288    4.897738   16.954646    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798254    2.448608   16.921898    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.953907    2.449803   16.920317    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541832    4.932218    9.981309    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.959791    7.371232   10.010191    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378914    4.939139   10.003597    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.787302    7.366673    9.998512    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.227062    8.198447   12.275683    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.777265    5.716497   12.308576    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.352060    8.189772   12.299632    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.994001    5.748976   12.311448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.376714    6.515411   14.633251    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.787876    9.028730   14.627864    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.191639    6.525177   14.637538    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.667985    9.045761   14.626121    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378355    0.027673   16.942902    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.625969    7.379891   17.015255    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.553575    0.018621   16.958625    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.794449    7.357894   16.961241    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379139   -0.023035   10.003676    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.814770    2.456762    9.956074    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.871698   -0.011101   10.010148    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.297895    2.457536   10.009905    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.683027    3.257703   12.306574    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282871    0.817149   12.321697    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.220057    3.275878   12.316946    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.799589    0.804002   12.341715    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.200771    1.625817   14.622619    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.641175    4.072123   14.635751    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698499    1.649658   14.613072    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124557    4.072517   14.657102    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536656    4.883634   16.944494    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.132580    2.469590   16.943490    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.708728    4.894015   16.959409    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272989    2.461025   16.953694    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.221687    4.923924   10.008299    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.640901    7.370735    9.997088    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.693056    4.909062    9.995665    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121160    7.382232    9.998606    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548394    8.215895   12.306240    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.099061    5.749997   12.294425    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.063161    8.207827   12.320169    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633526    5.721802   12.288490    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054807    6.558823   14.613771    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.460329    9.042756   14.609505    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.560363    6.537861   14.615779    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.942690    9.031767   14.591787    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.699082    0.021417   17.013130    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.983588    7.353329   16.997391    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.851390    0.029704   16.949127    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.108282    7.377584   17.015090    ( 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 13:37:13  -189.422500  -1.43
iter:   2 13:40:15  -186.402422  -1.77  -1.87
iter:   3 13:43:15  -188.944723  -2.04  -1.96
iter:   4 13:46:24  -182.146120  -2.50  -1.88
iter:   5 13:49:24  -181.450904  -3.06  -2.29
iter:   6 13:52:20  -181.322431  -3.23  -2.50
iter:   7 13:55:05  -181.219660c -3.54  -2.57
iter:   8 13:57:34  -181.177860c -3.72  -2.72
iter:   9 14:00:02  -181.170950c -3.80  -2.85
iter:  10 14:02:27  -181.164429c -4.42  -2.94
iter:  11 14:04:53  -181.156168c -4.83  -3.01
iter:  12 14:07:23  -181.152944c -4.83  -3.10
iter:  13 14:09:53  -181.154017c -4.72  -3.19
iter:  14 14:12:22  -181.150987c -5.05  -3.24
iter:  15 14:14:54  -181.150931c -5.32  -3.36
iter:  16 14:17:25  -181.152529c -5.50  -3.40
iter:  17 14:19:50  -181.149862c -5.70  -3.38
iter:  18 14:22:23  -181.149430c -5.64  -3.53
iter:  19 14:24:55  -181.149437c -5.77  -3.62
iter:  20 14:27:28  -181.148952c -5.99  -3.68
iter:  21 14:30:15  -181.148807c -6.10  -3.75
iter:  22 14:32:51  -181.149494c -6.07  -3.80
iter:  23 14:35:25  -181.148758c -6.12  -3.74
iter:  24 14:38:00  -181.148695c -6.55  -3.93
iter:  25 14:40:32  -181.148767c -6.77  -3.99
iter:  26 14:43:03  -181.148749c -6.84  -4.05c
iter:  27 14:45:38  -181.148776c -6.84  -4.09c
iter:  28 14:47:52  -181.149064c -6.78  -4.15c
iter:  29 14:50:02  -181.148870c -7.14  -4.05c
iter:  30 14:52:14  -181.148866c -7.51c -4.27c

Converged after 30 iterations.

Dipole moment: (-30.295064, -0.404565, 0.037804) |e|*Ang

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

Kinetic:       -319.161902
Potential:      +50.156479
External:        +0.000000
XC:             +94.003661
Entropy (-ST):   -3.507170
Local:           -4.393520
--------------------------
Free energy:   -182.902451
Extrapolated:  -181.148866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49435    1.40225
  0   470     -0.48800    1.37528
  0   471     -0.47673    1.32591
  0   472     -0.45982    1.24835

  1   469     -0.45434    1.22250
  1   470     -0.43933    1.15007
  1   471     -0.42158    1.06241
  1   472     -0.40458    0.97745


Fermi level: -0.40909

No gap

Forces in eV/Ang:
  0 Pd   -0.02277    0.00496    0.03869
  1 Pd   -0.03374    0.00854   -0.05537
  2 Pd   -0.03550    0.04149   -0.06665
  3 Au    0.01419    0.00418   -0.18647
  4 Pd    0.02126   -0.07427   -0.07009
  5 Pd    0.06103    0.12762   -0.06867
  6 Au    0.08522    0.06800   -0.08610
  7 Pd   -0.03089   -0.01426   -0.02688
  8 Pd    0.03536   -0.00095   -0.00250
  9 Pd    0.06938   -0.01755    0.16343
 10 Pd    0.02286    0.06150   -0.03336
 11 Pd   -0.03630   -0.08325    0.17755
 12 Pd   -0.03886   -0.09131    0.00695
 13 Pd   -0.01553   -0.00979   -0.15823
 14 Pd    0.02652   -0.02952   -0.11599
 15 Pd    0.00871    0.02891   -0.02377
 16 Pd   -0.02409    0.01197   -0.02181
 17 Pd   -0.00347   -0.00501   -0.00081
 18 Pd   -0.05692   -0.01666   -0.04339
 19 Au   -0.04451   -0.05668    0.04669
 20 Pd    0.05148   -0.00043   -0.01169
 21 Pd    0.02969   -0.00399   -0.01452
 22 Pd   -0.02762   -0.04323   -0.04279
 23 Pd   -0.01093   -0.01533    0.10244
 24 Au   -0.00862   -0.02256    0.03046
 25 Au    0.04615    0.04268   -0.02135
 26 Pd   -0.01230   -0.04547    0.07333
 27 Pd    0.01454    0.11783   -0.02665
 28 Au   -0.05083    0.01578    0.21617
 29 Pd    0.02005    0.04231    0.00923
 30 Pd    0.01139   -0.00088    0.01197
 31 Pd    0.01529   -0.04394    0.04878
 32 Au   -0.00367   -0.01988   -0.12790
 33 Pd    0.03617   -0.01287    0.04932
 34 Pd    0.03452   -0.02970    0.02662
 35 Pd   -0.02882   -0.00420   -0.04550
 36 Pd   -0.05747    0.05894   -0.04126
 37 Pd   -0.06918   -0.04471   -0.01105
 38 Pd    0.01948    0.11284   -0.09279
 39 Pd   -0.03794    0.04798   -0.07512
 40 Au   -0.07007    0.00039   -0.00534
 41 Pd   -0.01176   -0.05845    0.04011
 42 Pd    0.04636   -0.00674   -0.02610
 43 Pd    0.00020   -0.05714   -0.03838
 44 Pd    0.00851   -0.02893   -0.00253
 45 Pd   -0.00820   -0.02955    0.02904
 46 Pd   -0.04187   -0.00421    0.00599
 47 Pd    0.01016    0.03435    0.01404
 48 Pd    0.08183   -0.01903   -0.09511
 49 Pd   -0.01214   -0.05324   -0.10714
 50 Pd    0.01271    0.06082   -0.05326
 51 Pd   -0.02357    0.00826   -0.05728
 52 Au    0.06869   -0.05102   -0.06917
 53 Pd    0.04500    0.02654   -0.01431
 54 Pd   -0.08783   -0.03004   -0.03248
 55 Pd   -0.02740    0.06830    0.08688
 56 Pd    0.03294   -0.07254    0.08691
 57 Au   -0.01389    0.03687    0.09878
 58 Pd   -0.00765   -0.00071    0.06767
 59 Au   -0.02428    0.06424    0.23846
 60 Au    0.00998   -0.01840    0.10685
 61 Pd   -0.01376    0.01968   -0.06239
 62 Au    0.04755    0.02806    0.18025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697728    0.004624   10.018282    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.094734    2.449977    9.984526    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.527737    0.000701    9.986553    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.951121    2.449593    9.907790    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400062    3.284757   12.354842    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984082    0.819796   12.334035    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.543355    3.268313   12.326137    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094368    0.827792   12.306127    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560162    1.651586   14.642810    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.002072    4.083835   14.684967    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382134    1.650253   14.626737    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.747328    4.075352   14.671807    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200964    4.885578   16.955891    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796750    2.446528   16.900922    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.956365    2.445640   16.903910    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543037    4.937421    9.976547    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957222    7.372478   10.008881    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378701    4.941307   10.003909    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.779924    7.364192    9.993471    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.223428    8.192886   12.276323    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780940    5.714505   12.306339    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.352568    8.189159   12.296076    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.994863    5.745812   12.306038    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375418    6.509483   14.644713    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.785988    9.028251   14.630637    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.194224    6.526858   14.635573    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.670448    9.044615   14.633514    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.380103    0.044006   16.939059    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.619403    7.382534   17.046785    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.557369    0.025458   16.960571    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.795544    7.356204   16.963788    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381059   -0.030549   10.009567    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.816448    2.454461    9.936790    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.876540   -0.013788   10.016824    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.303383    2.454217   10.014003    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.677636    3.255128   12.300314    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.276344    0.823549   12.317606    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.212867    3.270786   12.315718    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.802168    0.814986   12.334077    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.194932    1.629817   14.612945    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.634149    4.069538   14.635385    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.696756    1.644368   14.615273    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.130159    4.069174   14.656793    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536326    4.873734   16.939510    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134827    2.467708   16.942422    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.708530    4.888376   16.963667    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.267108    2.460962   16.954724    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.223593    4.928810   10.010804    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.650907    7.368443    9.986079    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.690661    4.902446    9.983144    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.122602    7.390196    9.992467    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.546708    8.219582   12.298620    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.104318    5.746071   12.284147    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.069422    8.212664   12.318935    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623649    5.717077   12.281670    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051999    6.567147   14.621304    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.462818    9.038232   14.616565    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.561104    6.540309   14.624874    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.940054    9.034082   14.594701    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.695997    0.031030   17.046927    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.987510    7.349159   17.014642    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.848350    0.035238   16.941965    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.112196    7.381348   17.042567    ( 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 14:56:22  -182.600032  -2.31
iter:   2 14:59:35  -182.118872  -2.42  -2.26
iter:   3 15:02:43  -183.170099  -2.80  -2.39
iter:   4 15:05:46  -181.249386  -3.38  -2.16
iter:   5 15:08:50  -181.218252  -4.18  -2.94
iter:   6 15:11:57  -181.210529c -4.25  -3.04
iter:   7 15:15:09  -181.203736c -4.83  -3.13
iter:   8 15:18:14  -181.200392c -4.59  -3.24
iter:   9 15:21:10  -181.199489c -5.11  -3.41
iter:  10 15:24:17  -181.200987c -5.42  -3.49
iter:  11 15:27:21  -181.199418c -5.65  -3.46
iter:  12 15:30:22  -181.198668c -5.75  -3.51
iter:  13 15:33:23  -181.198252c -5.59  -3.70
iter:  14 15:36:22  -181.198406c -6.06  -3.83
iter:  15 15:39:08  -181.198308c -6.50  -3.92
iter:  16 15:41:35  -181.198387c -6.51  -3.98
iter:  17 15:44:14  -181.198349c -6.33  -3.96
iter:  18 15:46:49  -181.198172c -6.43  -3.90
iter:  19 15:49:22  -181.198045c -6.86  -4.21c
iter:  20 15:51:53  -181.198033c -7.09  -4.29c
iter:  21 15:54:23  -181.197999c -7.26  -4.38c
iter:  22 15:56:59  -181.198032c -7.23  -4.44c
iter:  23 15:59:33  -181.197966c -7.32  -4.43c
iter:  24 16:02:06  -181.197992c -7.83c -4.49c

Converged after 24 iterations.

Dipole moment: (-30.323416, -1.788510, 0.033046) |e|*Ang

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

Kinetic:       -322.474036
Potential:      +52.788645
External:        +0.000000
XC:             +94.732323
Entropy (-ST):   -3.503906
Local:           -4.492971
--------------------------
Free energy:   -182.949945
Extrapolated:  -181.197992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49988    1.40772
  0   470     -0.48957    1.36385
  0   471     -0.48085    1.32547
  0   472     -0.46366    1.24659

  1   469     -0.45814    1.22051
  1   470     -0.44319    1.14832
  1   471     -0.42583    1.06257
  1   472     -0.40686    0.96779


Fermi level: -0.41330

No gap

Forces in eV/Ang:
  0 Pd   -0.00781   -0.00930   -0.01016
  1 Pd    0.03493    0.02477   -0.03777
  2 Pd   -0.00946    0.00628   -0.01337
  3 Au    0.00856    0.01425   -0.10839
  4 Pd   -0.00637   -0.00555   -0.11633
  5 Pd   -0.02662    0.04522   -0.08170
  6 Au    0.05412    0.01636   -0.07342
  7 Pd    0.05029    0.00336    0.01008
  8 Pd   -0.02318   -0.03739   -0.09589
  9 Pd   -0.00374    0.05804    0.00624
 10 Pd    0.00411   -0.05870   -0.10166
 11 Pd    0.03104    0.06573    0.03842
 12 Pd   -0.00919   -0.00279    0.01216
 13 Pd   -0.00119   -0.00812   -0.00557
 14 Pd    0.02009   -0.01098    0.02044
 15 Pd    0.00423   -0.01205   -0.04242
 16 Pd   -0.01872    0.00383   -0.04893
 17 Pd   -0.00306   -0.05610   -0.01059
 18 Pd   -0.00650    0.01407   -0.03949
 19 Au    0.02629    0.03673   -0.00006
 20 Pd    0.00343   -0.01715    0.05698
 21 Pd    0.01949   -0.01913    0.05618
 22 Pd   -0.03012   -0.03393    0.04472
 23 Pd    0.00256    0.03355    0.06534
 24 Au   -0.02609   -0.01588    0.07700
 25 Au    0.04282    0.02689    0.05159
 26 Pd   -0.05108   -0.05997    0.03794
 27 Pd    0.00770    0.00761    0.01063
 28 Au   -0.00253   -0.01033    0.10829
 29 Pd   -0.02611   -0.01703    0.01046
 30 Pd    0.01132    0.03271   -0.00002
 31 Pd   -0.00054    0.02541    0.00440
 32 Au   -0.01011   -0.00091   -0.09168
 33 Pd    0.00878    0.02485   -0.02323
 34 Pd   -0.02784   -0.01410   -0.03141
 35 Pd    0.03575    0.04535    0.01975
 36 Pd   -0.02337    0.00807    0.02010
 37 Pd   -0.07415    0.01027   -0.03313
 38 Pd   -0.00279    0.05571   -0.07798
 39 Pd    0.02418    0.00005   -0.05852
 40 Au   -0.00115    0.04320   -0.02150
 41 Pd   -0.01071   -0.05351    0.06350
 42 Pd   -0.00936    0.03774   -0.09219
 43 Pd   -0.01126    0.01772    0.01615
 44 Pd   -0.01833   -0.03751    0.01478
 45 Pd   -0.02019    0.02442   -0.00976
 46 Pd   -0.01987   -0.00978    0.00371
 47 Pd   -0.01347   -0.00916   -0.02459
 48 Pd    0.02303    0.00236   -0.04272
 49 Pd    0.01610   -0.01733   -0.07704
 50 Pd    0.01496    0.00370   -0.06255
 51 Pd   -0.01057   -0.03986    0.03954
 52 Au   -0.00841   -0.01592    0.02513
 53 Pd   -0.01370   -0.02040    0.02695
 54 Pd    0.02345    0.00006    0.02512
 55 Pd   -0.00005    0.00265    0.09171
 56 Pd    0.02823   -0.06764    0.05981
 57 Au   -0.03893    0.02722    0.05078
 58 Pd    0.03785   -0.02754    0.10735
 59 Au   -0.00115   -0.01559    0.11725
 60 Au   -0.00898    0.02041    0.05755
 61 Pd    0.02748   -0.03232   -0.03451
 62 Au    0.00911    0.00283    0.09911

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695384    0.003986   10.020086    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.095717    2.452957    9.975859    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.523979    0.003174    9.980967    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.952109    2.450945    9.877356    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.402149    3.282003   12.340032    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.985176    0.830778   12.322007    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.554228    3.272306   12.313829    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.097507    0.828534   12.305473    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560272    1.647740   14.630571    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.008287    4.089936   14.696800    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384003    1.645730   14.611034    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.745558    4.079231   14.687288    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.196944    4.879014   16.958312    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796069    2.444031   16.889538    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959876    2.441932   16.897921    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544245    4.939019    9.967677    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.953652    7.373480   10.002267    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378286    4.936024   10.002813    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.775376    7.364726    9.985868    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.226140    8.195903   12.274225    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781897    5.710327   12.312638    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.353978    8.186216   12.301188    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.993182    5.740719   12.309480    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375174    6.509337   14.658465    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.781167    9.026946   14.641939    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.199808    6.529629   14.641954    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.666545    9.038020   14.641396    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.381955    0.053625   16.938418    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.615808    7.382711   17.078706    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.556242    0.027145   16.963292    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.797454    7.359102   16.965494    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381913   -0.031642   10.012899    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.816867    2.453317    9.913566    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.880205   -0.012204   10.017114    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.302782    2.450892   10.012065    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.679071    3.259100   12.299724    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.270340    0.827272   12.318862    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.200023    3.269963   12.310702    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.803095    0.826381   12.321653    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.194903    1.630823   14.600225    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.631417    4.072943   14.632431    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.694340    1.635497   14.623649    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.131490    4.071537   14.645497    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.534477    4.870110   16.939222    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.133966    2.462513   16.943567    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.706076    4.888084   16.964679    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.261289    2.459818   16.955853    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.222973    4.930187   10.009017    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.658736    7.367701    9.975398    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.691291    4.896933    9.967077    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.125257    7.394691    9.981270    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.545046    8.217168   12.300113    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.104167    5.743155   12.281867    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.070863    8.212921   12.322254    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622595    5.714368   12.280528    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.050928    6.571407   14.635833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467094    9.028976   14.626317    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.557320    6.544182   14.634634    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.943150    9.032566   14.608111    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.694337    0.034263   17.080913    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.989408    7.349064   17.032535    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.850010    0.034929   16.934135    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.114376    7.383659   17.071496    ( 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 16:05:42  -181.880552  -2.47
iter:   2 16:08:11  -181.800716  -2.78  -2.39
iter:   3 16:10:37  -182.152653c -3.09  -2.48
iter:   4 16:13:05  -181.253206  -3.68  -2.31
iter:   5 16:15:33  -181.242240  -4.39  -3.05
iter:   6 16:18:00  -181.236666c -4.64  -3.17
iter:   7 16:20:29  -181.233242c -4.85  -3.29
iter:   8 16:22:59  -181.232874c -5.14  -3.42
iter:   9 16:25:25  -181.232255c -5.52  -3.49
iter:  10 16:28:06  -181.240987c -5.25  -3.57
iter:  11 16:30:37  -181.231980c -5.41  -3.30
iter:  12 16:32:37  -181.231754c -5.96  -3.80
iter:  13 16:34:37  -181.231497c -6.25  -3.91
iter:  14 16:36:37  -181.231516c -6.61  -3.98
iter:  15 16:38:44  -181.231324c -6.70  -4.05c
iter:  16 16:40:47  -181.231634c -6.45  -4.12c
iter:  17 16:42:57  -181.231144c -6.73  -3.93
iter:  18 16:45:15  -181.231144c -7.03  -4.23c
iter:  19 16:48:20  -181.231111c -7.20  -4.33c
iter:  20 16:51:28  -181.231133c -7.06  -4.40c
iter:  21 16:54:37  -181.231120c -7.34  -4.53c
iter:  22 16:57:45  -181.231167c -7.73c -4.61c

Converged after 22 iterations.

Dipole moment: (-31.021457, -2.612410, 0.031909) |e|*Ang

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

Kinetic:       -327.971082
Potential:      +57.311102
External:        +0.000000
XC:             +95.689797
Entropy (-ST):   -3.493670
Local:           -4.514149
--------------------------
Free energy:   -182.978002
Extrapolated:  -181.231167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50513    1.41286
  0   470     -0.49146    1.35462
  0   471     -0.48464    1.32446
  0   472     -0.46743    1.24545

  1   469     -0.46189    1.21922
  1   470     -0.44708    1.14772
  1   471     -0.42943    1.06047
  1   472     -0.40848    0.95583


Fermi level: -0.41732

No gap

Forces in eV/Ang:
  0 Pd    0.00800   -0.00471    0.00275
  1 Pd    0.03413    0.01106   -0.01374
  2 Pd    0.00947   -0.00518   -0.00662
  3 Au   -0.00398    0.00052   -0.06852
  4 Pd   -0.02185    0.03767   -0.06218
  5 Pd   -0.03599   -0.03928   -0.06573
  6 Au    0.01068   -0.00355   -0.05204
  7 Pd    0.01687    0.01484    0.01549
  8 Pd   -0.01978   -0.00385   -0.06255
  9 Pd   -0.03255    0.01479   -0.07755
 10 Pd   -0.01102   -0.05658   -0.08262
 11 Pd    0.01910    0.06467   -0.06464
 12 Pd    0.01646    0.04574    0.02671
 13 Pd    0.00249   -0.02136    0.02774
 14 Pd   -0.00621   -0.00653    0.01062
 15 Pd   -0.00249   -0.01085   -0.03731
 16 Pd    0.00243   -0.01241   -0.00515
 17 Pd    0.00054   -0.02372   -0.00665
 18 Pd    0.01740    0.00768    0.01142
 19 Au    0.02177    0.01752   -0.00907
 20 Pd   -0.01156    0.02848    0.04689
 21 Pd    0.00449   -0.01856    0.04940
 22 Pd   -0.00794    0.01714    0.04640
 23 Pd   -0.00087    0.04519    0.03300
 24 Au   -0.00740   -0.00896    0.03659
 25 Au    0.02220    0.03733    0.04471
 26 Pd   -0.03288   -0.02623    0.00646
 27 Pd   -0.00541   -0.06191    0.00858
 28 Au    0.02723   -0.00923    0.04173
 29 Pd   -0.02188   -0.02534    0.00968
 30 Pd    0.00645    0.03004    0.03758
 31 Pd   -0.01030    0.03565   -0.02730
 32 Au   -0.00678    0.00717   -0.07366
 33 Pd   -0.01068    0.01784   -0.03683
 34 Pd   -0.02260    0.01051   -0.02515
 35 Pd    0.02701    0.00285    0.00578
 36 Pd    0.04241   -0.02891    0.03651
 37 Pd   -0.00201    0.04656   -0.04217
 38 Pd   -0.01785   -0.05247   -0.03680
 39 Pd    0.01931   -0.01282   -0.01587
 40 Au    0.02835   -0.00189   -0.01394
 41 Pd   -0.00514    0.00963    0.04114
 42 Pd   -0.01671    0.00039   -0.03959
 43 Pd   -0.03334    0.03018    0.02465
 44 Pd   -0.01600   -0.00492   -0.02713
 45 Pd   -0.00918    0.02284   -0.02582
 46 Pd    0.00326   -0.00448   -0.01754
 47 Pd   -0.01399   -0.01318   -0.02399
 48 Pd   -0.01227    0.00463    0.00966
 49 Pd    0.01715    0.01223   -0.02150
 50 Pd    0.00629   -0.02801   -0.01397
 51 Pd    0.00277   -0.02734    0.05127
 52 Au   -0.03117    0.03145   -0.00009
 53 Pd   -0.01640   -0.01518    0.03060
 54 Pd    0.04592    0.02986    0.00879
 55 Pd    0.01445   -0.01881    0.07016
 56 Pd   -0.00661   -0.00838   -0.00484
 57 Au   -0.01921    0.01121    0.03495
 58 Pd    0.03439   -0.03444    0.06598
 59 Au    0.00878   -0.03809    0.05373
 60 Au   -0.01901    0.02142    0.03187
 61 Pd    0.02988   -0.03243    0.00202
 62 Au   -0.01784   -0.00921    0.05107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694997    0.003395   10.022857    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099196    2.455548    9.968929    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522739    0.004501    9.975731    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.952035    2.451320    9.849059    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400915    3.284670   12.325228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.982897    0.832349   12.306905    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.561952    3.274905   12.299877    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.099142    0.830788   12.306387    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.559128    1.646393   14.617749    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.008902    4.093052   14.695658    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383808    1.638271   14.592676    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.745174    4.086744   14.689214    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.196502    4.880010   16.963422    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795756    2.439434   16.883605    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960792    2.438523   16.892510    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544620    4.939523    9.957932    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952121    7.372326    9.999081    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378173    4.931563   10.001586    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.774265    7.365249    9.983678    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.229049    8.197662   12.272462    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781637    5.712692   12.320832    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.355247    8.182363   12.308984    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.991745    5.740728   12.315730    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.374561    6.514176   14.671177    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.778012    9.025054   14.651694    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.205639    6.536583   14.649927    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.661224    9.031733   14.647089    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.382261    0.052456   16.938291    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.616707    7.382221   17.104537    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.553834    0.026031   16.966171    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799342    7.363932   16.972419    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381241   -0.029023   10.011698    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.816504    2.453312    9.889469    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.881249   -0.009911   10.013818    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.300961    2.450404   10.009023    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.681837    3.259918   12.298429    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.272787    0.826113   12.323389    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.193562    3.275049   12.302505    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.801527    0.825484   12.309975    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.195932    1.630487   14.590955    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.632591    4.072882   14.629342    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.692293    1.632573   14.633026    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.131172    4.071261   14.636069    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.528841    4.870396   16.941236    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.132025    2.459608   16.939529    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.703899    4.889626   16.962478    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.258160    2.458781   16.953902    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.221299    4.930181   10.005688    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.662438    7.367443    9.970125    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.693285    4.894998    9.955050    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.127455    7.394388    9.973859    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.544418    8.213517   12.305803    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.101148    5.745714   12.277918    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.070831    8.212259   12.327430    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.625997    5.716514   12.279348    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051869    6.572523   14.653089    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.468194    9.023479   14.630790    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.553535    6.547808   14.645689    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.948388    9.027693   14.622951    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.694170    0.032593   17.109877    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.988375    7.350918   17.048140    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.854012    0.031737   16.929801    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.113620    7.384173   17.096532    ( 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 17:02:10  -181.762228  -2.61
iter:   2 17:05:20  -182.722457  -2.80  -2.45
iter:   3 17:08:32  -181.717732  -3.03  -2.26
iter:   4 17:11:41  -181.276444  -3.84  -2.49
iter:   5 17:14:49  -181.262268c -4.52  -3.04
iter:   6 17:18:03  -181.254904c -4.68  -3.20
iter:   7 17:21:17  -181.253271c -4.78  -3.33
iter:   8 17:24:24  -181.251942c -5.30  -3.45
iter:   9 17:27:27  -181.251621c -5.69  -3.54
iter:  10 17:30:33  -181.254170c -5.64  -3.62
iter:  11 17:33:20  -181.251412c -5.48  -3.48
iter:  12 17:35:54  -181.250904c -6.19  -3.89
iter:  13 17:38:26  -181.250969c -6.52  -3.97
iter:  14 17:40:59  -181.250783c -6.51  -4.03c
iter:  15 17:43:31  -181.250612c -6.58  -4.08c
iter:  16 17:46:00  -181.250821c -6.53  -4.22c
iter:  17 17:48:29  -181.250483c -6.89  -4.02c
iter:  18 17:50:49  -181.250477c -7.32  -4.41c
iter:  19 17:53:13  -181.250490c -7.52c -4.48c

Converged after 19 iterations.

Dipole moment: (-31.594990, -2.876465, 0.031147) |e|*Ang

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

Kinetic:       -333.317291
Potential:      +61.785976
External:        +0.000000
XC:             +96.540702
Entropy (-ST):   -3.484147
Local:           -4.517803
--------------------------
Free energy:   -182.992563
Extrapolated:  -181.250490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50976    1.41735
  0   470     -0.49420    1.35106
  0   471     -0.48774    1.32245
  0   472     -0.47079    1.24457

  1   469     -0.46512    1.21770
  1   470     -0.45049    1.14704
  1   471     -0.43299    1.06055
  1   472     -0.41051    0.94827


Fermi level: -0.42087

No gap

Forces in eV/Ang:
  0 Pd    0.01004   -0.00448    0.01619
  1 Pd    0.00538   -0.00859    0.00018
  2 Pd    0.00647   -0.01738   -0.00567
  3 Au   -0.00416   -0.00302   -0.02509
  4 Pd   -0.00208    0.01879   -0.03149
  5 Pd   -0.03263   -0.05157   -0.03272
  6 Au   -0.02598   -0.00517   -0.02619
  7 Pd   -0.00539    0.00125    0.02014
  8 Pd   -0.00287    0.00690   -0.02272
  9 Pd   -0.03851   -0.01912   -0.08668
 10 Pd   -0.01238   -0.01174   -0.02637
 11 Pd    0.01126    0.01804   -0.08600
 12 Pd    0.02508    0.03761    0.00635
 13 Pd   -0.00693   -0.01865    0.00442
 14 Pd   -0.01551   -0.00348   -0.02279
 15 Pd    0.00324    0.00057   -0.01804
 16 Pd    0.01916   -0.00743    0.03636
 17 Pd    0.00306    0.01597    0.00880
 18 Pd    0.01832   -0.00050    0.03955
 19 Au   -0.00581    0.00606   -0.00154
 20 Pd   -0.00464    0.05006    0.02101
 21 Pd   -0.00089    0.00144    0.02180
 22 Pd   -0.00689    0.04795    0.02756
 23 Pd   -0.00527    0.01635    0.01843
 24 Au    0.00286    0.03317   -0.00052
 25 Au    0.01221   -0.00353    0.03060
 26 Pd   -0.00502    0.01451   -0.00610
 27 Pd   -0.01063   -0.05800   -0.00961
 28 Au    0.02233   -0.00207   -0.00656
 29 Pd   -0.00262   -0.00299    0.00119
 30 Pd    0.00581    0.01260    0.05657
 31 Pd   -0.00534    0.00977   -0.04288
 32 Au   -0.00027    0.00702   -0.01943
 33 Pd   -0.00599   -0.00412   -0.01274
 34 Pd   -0.00325    0.01377   -0.00200
 35 Pd    0.01161   -0.01459   -0.01375
 36 Pd    0.03777   -0.03779    0.02810
 37 Pd    0.02991    0.01760   -0.03501
 38 Pd    0.00942   -0.05145   -0.01343
 39 Pd   -0.00815   -0.01554   -0.00443
 40 Au   -0.00180    0.00365   -0.01520
 41 Pd    0.00731    0.00613    0.01340
 42 Pd    0.00632   -0.00783   -0.01794
 43 Pd   -0.02830    0.00616    0.01418
 44 Pd   -0.00248    0.01209   -0.03578
 45 Pd   -0.00188   -0.00202   -0.01693
 46 Pd    0.01114   -0.00016   -0.01690
 47 Pd   -0.00697    0.00144   -0.00696
 48 Pd   -0.02509    0.00347    0.03479
 49 Pd   -0.00011    0.02097    0.01820
 50 Pd   -0.00237   -0.01375    0.02019
 51 Pd    0.02389    0.00049    0.02875
 52 Au   -0.00995    0.02287    0.01651
 53 Pd   -0.01340   -0.01062    0.01360
 54 Pd    0.02900    0.02845    0.00897
 55 Pd    0.01941   -0.02152    0.02638
 56 Pd   -0.02232    0.02813   -0.01985
 57 Au   -0.00937   -0.01827    0.01210
 58 Pd    0.01572   -0.00519    0.02219
 59 Au    0.01584   -0.01407   -0.00051
 60 Au   -0.02283    0.00275    0.01407
 61 Pd    0.00505   -0.01154    0.02003
 62 Au   -0.01462   -0.00660    0.00896

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695827    0.002577   10.026059    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100781    2.455478    9.966006    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522683    0.003114    9.972641    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.951780    2.451275    9.834880    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400572    3.286719   12.314830    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978396    0.828197   12.296833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.562216    3.275974   12.290836    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.099144    0.831334   12.309106    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558613    1.646418   14.610206    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.004763    4.091853   14.686055    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382472    1.634905   14.582861    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.746565    4.090783   14.681094    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199103    4.884001   16.965729    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794516    2.435596   16.880558    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959583    2.436689   16.886898    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545335    4.939940    9.952255    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.953737    7.371286   10.002208    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378466    4.931776   10.002325    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.775593    7.365291    9.987301    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.228745    8.198706   12.272445    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781691    5.719697   12.326274    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.356104    8.181324   12.314378    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.989664    5.746099   12.320998    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373599    6.517760   14.679007    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.777136    9.028579   14.655480    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.209905    6.538653   14.656416    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.658394    9.030732   14.649160    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.381217    0.046124   16.936756    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.619180    7.381891   17.114283    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.552808    0.025708   16.967287    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.800892    7.367225   16.981818    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380572   -0.027336   10.006369    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.816197    2.453973    9.878109    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.881324   -0.009742   10.011668    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.300154    2.451521   10.007938    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.684189    3.258781   12.295955    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.277278    0.821674   12.327977    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.194007    3.278123   12.295229    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.802681    0.820758   12.303016    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.194909    1.628953   14.586267    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.631634    4.074041   14.626168    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.692482    1.631083   14.638507    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.132450    4.070629   14.629691    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.523556    4.870753   16.943334    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131088    2.459600   16.933971    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702723    4.889660   16.959945    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.258050    2.458315   16.951322    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.219910    4.930712   10.003802    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.661383    7.367629    9.971642    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.693798    4.896380    9.952077    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.128046    7.393371    9.973175    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.547030    8.212261   12.310814    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.099904    5.748445   12.278694    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.069420    8.210727   12.330680    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.629859    5.720420   12.280221    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054334    6.570851   14.663202    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.466316    9.023997   14.631246    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.550617    6.547077   14.651976    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.952183    9.025467   14.631914    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.695920    0.030975   17.121596    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.985076    7.351760   17.056027    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.855834    0.029243   16.930117    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.112258    7.383835   17.107557    ( 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 17:56:40  -181.426191  -2.97
iter:   2 17:59:03  -181.350206  -3.34  -2.72
iter:   3 18:01:28  -181.345259c -3.96  -2.91
iter:   4 18:03:54  -181.268202c -4.46  -2.81
iter:   5 18:06:18  -181.263814c -5.00  -3.27
iter:   6 18:08:29  -181.262065c -5.10  -3.42
iter:   7 18:10:30  -181.260961c -5.25  -3.55
iter:   8 18:12:36  -181.260708c -5.72  -3.69
iter:   9 18:14:41  -181.260983c -6.02  -3.77
iter:  10 18:17:13  -181.261675c -5.86  -3.77
iter:  11 18:20:16  -181.260363c -6.00  -3.64
iter:  12 18:23:17  -181.260310c -6.35  -4.00c
iter:  13 18:26:16  -181.260304c -6.77  -4.08c
iter:  14 18:29:16  -181.260253c -6.98  -4.12c
iter:  15 18:32:22  -181.260280c -6.85  -4.17c
iter:  16 18:35:26  -181.260219c -6.96  -4.25c
iter:  17 18:38:28  -181.260174c -7.15  -4.19c
iter:  18 18:41:31  -181.260120c -7.35  -4.40c
iter:  19 18:44:41  -181.260123c -7.50c -4.49c

Converged after 19 iterations.

Dipole moment: (-31.250428, -2.483158, 0.030041) |e|*Ang

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

Kinetic:       -334.632741
Potential:      +62.856355
External:        +0.000000
XC:             +96.783985
Entropy (-ST):   -3.479364
Local:           -4.528040
--------------------------
Free energy:   -182.999805
Extrapolated:  -181.260123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51173    1.42067
  0   470     -0.49509    1.34985
  0   471     -0.48871    1.32156
  0   472     -0.47207    1.24510

  1   469     -0.46586    1.21570
  1   470     -0.45203    1.14887
  1   471     -0.43451    1.06230
  1   472     -0.41129    0.94634


Fermi level: -0.42203

No gap

Forces in eV/Ang:
  0 Pd    0.00543   -0.00074    0.01618
  1 Pd   -0.00584   -0.01471    0.00044
  2 Pd    0.00256   -0.01000   -0.00693
  3 Au   -0.00034   -0.00076    0.00112
  4 Pd    0.00256   -0.00512   -0.01328
  5 Pd   -0.00260   -0.02209   -0.01231
  6 Au   -0.00841   -0.00547   -0.02684
  7 Pd   -0.00563    0.00033   -0.00039
  8 Pd    0.01398    0.00776   -0.00534
  9 Pd   -0.01158   -0.02200   -0.06753
 10 Pd   -0.00603    0.02029   -0.00779
 11 Pd   -0.00681   -0.02114   -0.06098
 12 Pd    0.01152    0.00753   -0.00571
 13 Pd   -0.00788   -0.00184   -0.03286
 14 Pd   -0.00622    0.00066   -0.03999
 15 Pd    0.00288    0.00788    0.00321
 16 Pd    0.01242   -0.00010    0.03991
 17 Pd    0.00033    0.02151    0.01458
 18 Pd    0.01053   -0.00296    0.03105
 19 Au   -0.00737    0.00241    0.02483
 20 Pd   -0.00171    0.02153    0.00775
 21 Pd    0.00048    0.01560    0.01870
 22 Pd   -0.00054    0.01966    0.00778
 23 Pd    0.00508   -0.00176    0.02815
 24 Au    0.01909   -0.00514    0.00855
 25 Au   -0.02099    0.01626    0.02180
 26 Pd    0.00480    0.01876   -0.01910
 27 Pd   -0.00746   -0.02941   -0.01266
 28 Au    0.00684    0.00610   -0.01340
 29 Pd    0.00734    0.00290    0.00089
 30 Pd    0.00030    0.00335    0.03405
 31 Pd    0.00384   -0.00451   -0.03548
 32 Au   -0.00023    0.00045    0.00765
 33 Pd   -0.00048   -0.01024    0.00454
 34 Pd    0.00206    0.00255    0.00739
 35 Pd   -0.00835   -0.01405   -0.00988
 36 Pd    0.01073   -0.01257    0.00901
 37 Pd    0.02546   -0.00990   -0.02002
 38 Pd    0.00482   -0.02195   -0.00873
 39 Pd   -0.01487   -0.00598    0.00468
 40 Au    0.00008   -0.02264   -0.01347
 41 Pd   -0.00888    0.02546   -0.00807
 42 Pd   -0.00420   -0.01334   -0.00025
 43 Pd   -0.00781   -0.00596    0.00184
 44 Pd    0.00491    0.00961   -0.02279
 45 Pd    0.00043   -0.01380   -0.00218
 46 Pd   -0.00022   -0.00134   -0.01956
 47 Pd   -0.00277    0.00610    0.00446
 48 Pd   -0.01470    0.00307    0.03171
 49 Pd   -0.00037    0.02143    0.03301
 50 Pd   -0.00355   -0.00327    0.03673
 51 Pd    0.00745    0.01705    0.01744
 52 Au    0.00680    0.00997    0.00321
 53 Pd   -0.00240    0.00877    0.00324
 54 Pd    0.00657    0.01271    0.01113
 55 Pd    0.01514   -0.00309   -0.00903
 56 Pd   -0.00812    0.02096   -0.01922
 57 Au    0.00567   -0.00001    0.01483
 58 Pd   -0.01452   -0.00119    0.01108
 59 Au    0.00726   -0.00329   -0.01338
 60 Au   -0.01011   -0.00682    0.00734
 61 Pd   -0.00778    0.00255    0.02155
 62 Au   -0.00400   -0.00249   -0.00334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697001    0.001923   10.029983    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.101386    2.453598    9.964062    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522999    0.001048    9.969796    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.951752    2.451366    9.826523    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400470    3.286900   12.305592    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975326    0.823355   12.288389    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.562031    3.275977   12.280771    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.099099    0.831754   12.310510    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560114    1.647088   14.604071    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.000698    4.088721   14.670537    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380899    1.635407   14.575017    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.746805    4.090594   14.667923    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202098    4.887292   16.966284    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792679    2.433287   16.873969    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958333    2.435738   16.878293    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546148    4.941092    9.949342    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956154    7.370757   10.009165    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378599    4.934192   10.004747    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.777871    7.365088    9.993371    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.227845    8.200038   12.276601    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781574    5.726397   12.331164    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.357049    8.182900   12.321045    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.987952    5.751180   12.325565    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373984    6.520130   14.688391    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.779395    9.028872   14.659998    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.209457    6.543148   14.663831    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.656703    9.031946   14.647799    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.379636    0.038210   16.934263    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.621544    7.382485   17.118501    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.552933    0.025543   16.968145    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801874    7.370027   16.991782    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.380795   -0.026590    9.998220    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.815723    2.454359    9.872236    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.881328   -0.010763   10.010812    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.299538    2.452283   10.007977    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.684672    3.256729   12.293544    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281004    0.817650   12.331972    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.197102    3.278441   12.287915    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.803756    0.815651   12.296813    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.192586    1.627358   14.583896    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.631317    4.071588   14.622171    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.690948    1.633710   14.641097    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.132136    4.068804   14.625051    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.519485    4.870530   16.944966    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131012    2.460467   16.927805    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701863    4.888067   16.958098    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.257699    2.457693   16.946920    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.218521    4.931696   10.003096    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.658897    7.368241    9.976710    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.694376    4.900215    9.954567    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.128032    7.392237    9.977652    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549167    8.213516   12.316785    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.100258    5.751180   12.279807    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.068117    8.211007   12.333261    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633203    5.724484   12.282853    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057914    6.569585   14.668474    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.464612    9.026280   14.629419    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.549393    6.547385   14.658471    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.952463    9.023461   14.640094    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.697888    0.029170   17.126997    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.981589    7.351586   17.061794    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.856109    0.027684   16.933129    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.111114    7.383265   17.113842    ( 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 18:49:10  -181.399597  -3.02
iter:   2 18:52:21  -182.417072  -3.15  -2.76
iter:   3 18:55:23  -181.321082  -3.44  -2.28
iter:   4 18:58:35  -181.270895  -4.51  -2.94
iter:   5 19:01:45  -181.268691c -4.99  -3.33
iter:   6 19:04:54  -181.267460c -5.31  -3.48
iter:   7 19:07:56  -181.266717c -5.29  -3.58
iter:   8 19:10:48  -181.266518c -5.63  -3.76
iter:   9 19:13:22  -181.266278c -5.96  -3.86
iter:  10 19:16:02  -181.266225c -5.92  -3.97
iter:  11 19:18:40  -181.266329c -6.34  -4.11c
iter:  12 19:21:13  -181.266279c -6.45  -3.97
iter:  13 19:23:44  -181.266111c -6.85  -4.20c
iter:  14 19:26:08  -181.266085c -6.81  -4.31c
iter:  15 19:28:36  -181.266017c -7.03  -4.46c
iter:  16 19:31:00  -181.265984c -7.24  -4.61c
iter:  17 19:33:32  -181.265962c -7.62c -4.74c

Converged after 17 iterations.

Dipole moment: (-30.867308, -1.881676, 0.029656) |e|*Ang

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

Kinetic:       -333.925332
Potential:      +62.200958
External:        +0.000000
XC:             +96.716164
Entropy (-ST):   -3.476347
Local:           -4.519580
--------------------------
Free energy:   -183.004136
Extrapolated:  -181.265962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51235    1.42382
  0   470     -0.49468    1.34873
  0   471     -0.48834    1.32056
  0   472     -0.47205    1.24570

  1   469     -0.46541    1.21428
  1   470     -0.45241    1.15149
  1   471     -0.43453    1.06315
  1   472     -0.41135    0.94738


Fermi level: -0.42188

No gap

Forces in eV/Ang:
  0 Pd    0.00289    0.00115    0.01279
  1 Pd   -0.01080   -0.00792   -0.00496
  2 Pd    0.00062   -0.00180    0.00194
  3 Au    0.00091   -0.00265   -0.00152
  4 Pd    0.00929   -0.01216   -0.00286
  5 Pd    0.01813    0.01212    0.00628
  6 Au   -0.00825   -0.00353   -0.01085
  7 Pd   -0.00082   -0.00439   -0.00034
  8 Pd   -0.00669   -0.00461   -0.00048
  9 Pd   -0.00376    0.00588   -0.01882
 10 Pd   -0.00180    0.01172    0.00091
 11 Pd    0.00178   -0.02076   -0.01735
 12 Pd    0.00035   -0.01508   -0.02560
 13 Pd   -0.00171    0.01061   -0.04224
 14 Pd   -0.00277    0.00173   -0.03941
 15 Pd    0.00044    0.00511    0.01575
 16 Pd    0.00416    0.00786    0.03586
 17 Pd    0.00081    0.01463    0.01016
 18 Pd    0.00133    0.00044    0.02559
 19 Au   -0.00960    0.00235    0.01539
 20 Pd    0.00024   -0.01410   -0.00852
 21 Pd    0.00068    0.01507    0.01764
 22 Pd    0.01465   -0.00478   -0.00242
 23 Pd   -0.00474   -0.02317    0.00995
 24 Au   -0.01018    0.01931    0.00954
 25 Au    0.00103   -0.02217    0.00771
 26 Pd    0.01901    0.01702   -0.01446
 27 Pd    0.00020    0.01099   -0.01487
 28 Au   -0.00716   -0.00036   -0.01150
 29 Pd    0.00677    0.00601   -0.00276
 30 Pd   -0.00453   -0.00133    0.02322
 31 Pd    0.00146   -0.01476   -0.02207
 32 Au   -0.00013   -0.00152    0.00345
 33 Pd    0.00742   -0.00870    0.01121
 34 Pd    0.00858   -0.00508    0.00051
 35 Pd   -0.00440   -0.00106   -0.00589
 36 Pd   -0.01023    0.00918   -0.00379
 37 Pd    0.00492   -0.01447    0.00528
 38 Pd   -0.00438    0.01625    0.00212
 39 Pd   -0.00461   -0.00809    0.00029
 40 Au   -0.01354    0.01726   -0.00474
 41 Pd    0.00857   -0.01380   -0.02953
 42 Pd    0.00068   -0.00211    0.00791
 43 Pd    0.00945   -0.01019   -0.02384
 44 Pd    0.00608   -0.00402   -0.00906
 45 Pd    0.00057   -0.00980    0.00052
 46 Pd   -0.00575   -0.00570   -0.00589
 47 Pd    0.00441    0.00837    0.01555
 48 Pd   -0.00248    0.00753    0.02300
 49 Pd   -0.00368    0.00193    0.03043
 50 Pd   -0.00402    0.01148    0.03324
 51 Pd    0.00010    0.01381    0.00476
 52 Au    0.02053   -0.01103    0.01487
 53 Pd    0.00396    0.01373   -0.01190
 54 Pd   -0.02467   -0.00879    0.01965
 55 Pd   -0.01413    0.00267   -0.03126
 56 Pd    0.00371    0.00598    0.00059
 57 Au    0.01193   -0.00489    0.00342
 58 Pd   -0.00896    0.01609   -0.00798
 59 Au   -0.00276    0.00612   -0.01941
 60 Au    0.00615   -0.00486    0.02226
 61 Pd   -0.01244    0.00693    0.01687
 62 Au    0.00276   -0.00565   -0.00454

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    65.196    65.196   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    317.328   317.328   1.1% |
Hamiltonian:                                36.914     0.182   0.0% |
 Atomic:                                     5.165     3.664   0.0% |
  XC Correction:                             1.501     1.501   0.0% |
 Calculate atomic Hamiltonians:             24.298    24.298   0.1% |
 Communicate:                                0.073     0.073   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 7.109     7.109   0.0% |
LCAO initialization:                       264.936     0.425   0.0% |
 LCAO eigensolver:                          11.706     0.005   0.0% |
  Calculate projections:                     0.160     0.160   0.0% |
  DenseAtomicCorrection:                     0.110     0.110   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           2.779     2.779   0.0% |
  Potential matrix:                          8.542     8.542   0.0% |
  Sum over cells:                            0.090     0.090   0.0% |
 LCAO to grid:                             250.590   250.590   0.9% |
 Set positions (LCAO WFS):                   2.214     0.475   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.300     1.300   0.0% |
  ST tci:                                    0.352     0.352   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                1.057     1.057   0.0% |
Redistribute:                                0.116     0.116   0.0% |
SCF-cycle:                               26799.529  1727.091   6.3% |--|
 Davidson:                               22443.217  4598.949  16.6% |------|
  Apply H:                                1808.389  1770.425   6.4% |--|
   HMM T:                                   37.965    37.965   0.1% |
  Subspace diag:                          3559.602     0.057   0.0% |
   calc_h_matrix:                         2461.664   701.421   2.5% ||
    Apply H:                              1760.244  1720.251   6.2% |-|
     HMM T:                                 39.992    39.992   0.1% |
   diagonalize:                             87.925    87.925   0.3% |
   rotate_psi:                            1009.956  1009.956   3.7% ||
  calc. matrices:                         7868.853  4274.922  15.5% |-----|
   Apply H:                               3593.931  3517.043  12.7% |----|
    HMM T:                                  76.888    76.888   0.3% |
  diagonalize:                            2705.324  2705.324   9.8% |---|
  rotate_psi:                             1902.100  1902.100   6.9% |--|
 Density:                                 1655.650     0.011   0.0% |
  Atomic density matrices:                   6.743     6.743   0.0% |
  Mix:                                     653.722   653.722   2.4% ||
  Multipole moments:                         0.202     0.202   0.0% |
  Pseudo density:                          994.972   994.962   3.6% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              883.505     3.845   0.0% |
  Atomic:                                  196.323   162.115   0.6% |
   XC Correction:                           34.208    34.208   0.1% |
  Calculate atomic Hamiltonians:           518.771   518.771   1.9% ||
  Communicate:                               0.524     0.524   0.0% |
  Poisson:                                   2.041     2.041   0.0% |
  XC 3D grid:                              162.001   162.001   0.6% |
 Orthonormalize:                            90.067     0.004   0.0% |
  calc_s_matrix:                            14.286    14.286   0.1% |
  inverse-cholesky:                          4.652     4.652   0.0% |
  projections:                              49.778    49.778   0.2% |
  rotate_psi_s:                             21.347    21.347   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     137.697   137.697   0.5% |
-------------------------------------------------------------------
Total:                                             27622.775 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 19:34:15 2023
