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

User:   lacmarco@node248.cluster
Date:   Mon Mar 27 12:50:30 2023
Arch:   x86_64
Pid:    74842
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: 252.52 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Pd               
                 Pd     Pd    Au     PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Au            
       Pd     Pd    AAu    AAu    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Au    APd    PPd    PPd    Au                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Pd    PPd    APd    PPd    Pd                    
                                                            
            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 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Au     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 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 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    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 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 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     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 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 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 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 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 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:57:22  -234.209845
iter:   2 12:59:47  -220.221881  -1.31  -1.20
iter:   3 13:02:10  -239.241296  -1.34  -1.26
iter:   4 13:04:40  -204.317951  -1.22  -1.22
iter:   5 13:07:11  -195.491444  -0.72  -1.38
iter:   6 13:09:41  -186.893874  -1.85  -1.72
iter:   7 13:12:11  -183.847497  -2.27  -1.78
iter:   8 13:14:42  -181.879308  -2.10  -1.85
iter:   9 13:17:11  -181.580967  -2.22  -1.96
iter:  10 13:19:44  -182.448090  -2.79  -2.07
iter:  11 13:22:18  -181.062889  -2.93  -2.02
iter:  12 13:24:53  -180.959489  -3.24  -2.17
iter:  13 13:27:30  -180.777712c -3.04  -2.25
iter:  14 13:30:07  -180.715697c -3.33  -2.40
iter:  15 13:32:46  -180.695790c -3.67  -2.51
iter:  16 13:35:25  -181.003718c -3.55  -2.57
iter:  17 13:38:04  -180.604973c -3.71  -2.43
iter:  18 13:40:44  -180.585205c -3.77  -2.74
iter:  19 13:43:24  -180.565967c -4.36  -2.95
iter:  20 13:46:07  -180.563603c -4.68  -3.06
iter:  21 13:48:53  -180.562249c -4.94  -3.12
iter:  22 13:51:37  -180.596444c -4.61  -3.15
iter:  23 13:54:21  -180.559976c -4.87  -2.98
iter:  24 13:57:05  -180.559854c -5.21  -3.23
iter:  25 13:59:49  -180.558999c -5.46  -3.30
iter:  26 14:02:35  -180.559709c -5.39  -3.39
iter:  27 14:05:22  -180.559431c -5.71  -3.49
iter:  28 14:08:07  -180.562177c -5.70  -3.54
iter:  29 14:10:53  -180.559426c -5.93  -3.51
iter:  30 14:13:39  -180.559525c -6.08  -3.61
iter:  31 14:16:25  -180.559487c -5.75  -3.78
iter:  32 14:19:11  -180.559545c -6.48  -3.95
iter:  33 14:21:56  -180.559232c -6.68  -4.03c
iter:  34 14:24:36  -180.559653c -6.73  -4.09c
iter:  35 14:27:16  -180.559004c -6.80  -4.05c
iter:  36 14:29:53  -180.559042c -7.04  -4.13c
iter:  37 14:32:32  -180.558936c -7.44c -4.29c

Converged after 37 iterations.

Dipole moment: (-29.169656, 1.067598, 0.053336) |e|*Ang

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

Kinetic:       -302.236660
Potential:      +36.431913
External:        +0.000000
XC:             +91.422267
Entropy (-ST):   -3.469123
Local:           -4.441894
--------------------------
Free energy:   -182.293497
Extrapolated:  -180.558936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49176    1.41460
  0   470     -0.47866    1.35889
  0   471     -0.47177    1.32851
  0   472     -0.45922    1.27145

  1   469     -0.44142    1.18718
  1   470     -0.42335    1.09874
  1   471     -0.40495    1.00709
  1   472     -0.39284    0.94660


Fermi level: -0.40353

No gap

Forces in eV/Ang:
  0 Pd   -0.01302    0.00175    0.13214
  1 Pd   -0.07791   -0.14835    0.06857
  2 Pd    0.02500   -0.00830    0.11572
  3 Pd    0.09539   -0.11323    0.08572
  4 Pd    0.09716   -0.03968   -0.04697
  5 Pd   -0.00757   -0.02043    0.05877
  6 Pd    0.09830   -0.38884   -0.18959
  7 Pd    0.10219   -0.04839   -0.13042
  8 Pd    0.15794   -0.14200   -0.20827
  9 Au    0.48016    0.12340    0.36826
 10 Pd    0.10113    0.05582   -0.22367
 11 Pd   -0.16786    0.06742    0.13558
 12 Pd   -0.01011   -0.06821   -0.07205
 13 Pd    0.12772    0.02733   -0.22130
 14 Pd   -0.03619    0.06824   -0.08468
 15 Au    0.22498   -0.24708   -0.62430
 16 Pd    0.21998    0.14510    0.03674
 17 Pd    0.14214   -0.01071    0.08452
 18 Pd   -0.02132    0.00617    0.10952
 19 Pd   -0.09807    0.17695    0.02572
 20 Pd   -0.17161    0.00583    0.06404
 21 Pd    0.07405   -0.04836   -0.17975
 22 Pd    0.33966    0.10931    0.05873
 23 Pd    0.06409   -0.20616    0.03189
 24 Pd    0.11802   -0.09547   -0.35986
 25 Pd   -0.30423    0.06254   -0.02977
 26 Pd   -0.07531    0.04341   -0.35650
 27 Au    0.20631    0.04910    0.44349
 28 Pd    0.02620   -0.16938    0.08672
 29 Au   -0.06529    0.19975    0.49961
 30 Au   -0.12120   -0.27560    0.26055
 31 Pd   -0.06304    0.11540    0.08088
 32 Pd   -0.01291   -0.00882    0.11568
 33 Pd    0.05812    0.11303    0.08209
 34 Pd   -0.00527   -0.01587    0.09630
 35 Pd   -0.02752   -0.35137   -0.42675
 36 Pd   -0.07759    0.02120   -0.25802
 37 Pd   -0.16563   -0.19755   -0.17056
 38 Pd   -0.00795    0.03339    0.07316
 39 Pd   -0.34985    0.04371   -0.07790
 40 Au   -0.52363   -0.13663    0.23971
 41 Au    0.09768   -0.20528   -0.01895
 42 Au    0.30294   -0.13217    0.25458
 43 Pd   -0.04597    0.07056    0.03373
 44 Pd    0.03793    0.04860    0.20264
 45 Pd   -0.01327    0.02391    0.29428
 46 Pd   -0.12755   -0.03699    0.17953
 47 Pd   -0.07023   -0.05375   -0.01374
 48 Pd   -0.14458    0.11332   -0.07165
 49 Pd   -0.20323   -0.19917   -0.22031
 50 Au   -0.09277    0.32852   -0.65272
 51 Pd    0.13047    0.22361    0.04397
 52 Au    0.19299   -0.01095    0.00151
 53 Pd   -0.11333    0.48283    0.03279
 54 Au   -0.40527    0.06387   -0.40680
 55 Au    0.00092    0.52997    0.40485
 56 Pd    0.02205    0.10328   -0.20037
 57 Pd    0.24261    0.15960    0.13946
 58 Au   -0.13017   -0.22567   -0.00023
 59 Pd   -0.10083    0.02987    0.18977
 60 Pd   -0.12596   -0.01758   -0.07548
 61 Pd    0.02510    0.03512    0.06601
 62 Pd    0.15234   -0.06175    0.06467

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700969    0.000175   10.013214    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113245    2.442537   10.006857    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542301   -0.000830   10.011572    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968104    2.446049   10.008572    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387045    3.272528   12.312135    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957808    0.817081   12.322709    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549630    3.237612   12.297874    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131255    0.814285   12.303791    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555594    1.624048   14.612838    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.006581    4.107960   14.670491    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387443    1.643830   14.611298    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779308    4.102362   14.647223    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213847    4.907923   16.943293    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808866    2.460105   16.928368    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.954946    2.464196   16.942030    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.562298    4.890036    9.937570    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.980563    7.386626   10.003674    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.391544    4.913673   10.008452    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.793961    7.372733   10.010952    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.205051    8.208935   12.319405    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.778933    5.734451   12.323236    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.384735    8.186404   12.298857    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.992531    5.744799   12.322706    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.383738    6.532376   14.636854    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.807896    9.000817   14.597679    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.184435    6.559246   14.630688    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.626092    9.014705   14.598015    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.397960    0.004910   16.994847    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636242    7.355178   16.959169    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.533271    0.019975   17.000459    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.783973    7.344556   16.976553    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.371026    0.011540   10.008088    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794802    2.456490   10.011568    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.870555    0.011303   10.008209    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.282980    2.455785   10.009630    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699520    3.241359   12.274158    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.275748    0.821244   12.291030    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.198295    3.256742   12.299776    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.795299    0.822463   12.324149    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.179873    1.642619   14.625875    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.581259    4.081957   14.657637    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.712040    1.617721   14.631770    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.151330    4.082403   14.659123    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.535204    4.921800   16.953871    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.124829    2.462232   16.970762    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700944    4.917135   16.979926    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.270752    2.453673   16.968451    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207835    4.909369    9.998626    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.619165    7.383448    9.992835    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.681949    4.894827    9.977969    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.111759    7.404969    9.934728    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.552847    8.213601   12.321230    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.140335    5.732773   12.316984    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.041054    8.239523   12.320112    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.593096    5.740255   12.276152    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.052479    6.605989   14.674151    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473356    9.020692   14.613628    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.564062    6.568952   14.647611    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.945548    8.987797   14.633642    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.692189    0.002987   16.969475    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.945969    7.370358   16.942950    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867253    0.003512   16.957099    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.136270    7.365941   16.956965    ( 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 14:36:40  -193.536204  -1.34
iter:   2 14:39:19  -218.541186  -1.34  -1.77
iter:   3 14:41:57  -183.385410  -1.90  -1.56
iter:   4 14:44:36  -181.653278  -2.48  -2.14
iter:   5 14:47:14  -181.299785  -3.05  -2.35
iter:   6 14:49:51  -181.275820c -3.02  -2.46
iter:   7 14:52:28  -180.975971c -3.54  -2.43
iter:   8 14:55:08  -180.935287c -3.55  -2.71
iter:   9 14:57:55  -180.917330c -4.01  -2.84
iter:  10 15:00:42  -180.915389c -4.55  -2.96
iter:  11 15:03:31  -180.908627c -4.68  -3.02
iter:  12 15:06:11  -180.913766c -4.76  -3.11
iter:  13 15:08:50  -180.907933c -4.65  -3.13
iter:  14 15:11:31  -180.904979c -5.10  -3.18
iter:  15 15:14:11  -180.903276c -5.40  -3.33
iter:  16 15:16:51  -180.902989c -5.66  -3.36
iter:  17 15:19:31  -180.902331c -5.51  -3.44
iter:  18 15:22:08  -180.903020c -5.58  -3.44
iter:  19 15:24:58  -180.901313c -5.76  -3.54
iter:  20 15:27:45  -180.901739c -5.91  -3.59
iter:  21 15:30:32  -180.900934c -5.96  -3.69
iter:  22 15:33:17  -180.901241c -6.00  -3.77
iter:  23 15:36:04  -180.900817c -6.22  -3.84
iter:  24 15:38:48  -180.901231c -6.51  -3.90
iter:  25 15:41:33  -180.900869c -6.80  -3.93
iter:  26 15:44:15  -180.901277c -6.76  -3.97
iter:  27 15:46:59  -180.901044c -6.66  -4.01c
iter:  28 15:49:40  -180.901311c -6.82  -4.10c
iter:  29 15:52:23  -180.901167c -7.15  -4.18c
iter:  30 15:55:04  -180.901377c -7.47c -4.24c

Converged after 30 iterations.

Dipole moment: (-27.000180, -2.177250, 0.047848) |e|*Ang

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

Kinetic:       -314.673282
Potential:      +46.652354
External:        +0.000000
XC:             +93.245896
Entropy (-ST):   -3.480974
Local:           -4.385858
--------------------------
Free energy:   -182.641864
Extrapolated:  -180.901377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49957    1.42236
  0   470     -0.48056    1.34124
  0   471     -0.47752    1.32775
  0   472     -0.46084    1.25139

  1   469     -0.44570    1.17923
  1   470     -0.43161    1.11027
  1   471     -0.40965    1.00096
  1   472     -0.40124    0.95892


Fermi level: -0.40946

No gap

Forces in eV/Ang:
  0 Pd    0.01480    0.01790    0.03270
  1 Pd   -0.00836   -0.10349   -0.07188
  2 Pd    0.02114    0.00361    0.04679
  3 Pd    0.08267   -0.09810    0.01807
  4 Pd    0.00058   -0.00293    0.00996
  5 Pd    0.03594    0.04624   -0.02416
  6 Pd    0.10308   -0.01390   -0.03304
  7 Pd    0.00290   -0.06283   -0.05189
  8 Pd    0.11640   -0.06889   -0.01994
  9 Au    0.10178    0.03638    0.13705
 10 Pd   -0.01891   -0.04808   -0.04373
 11 Pd   -0.06916    0.04978    0.04262
 12 Pd   -0.02826   -0.01834    0.05206
 13 Pd    0.04371    0.01950   -0.13358
 14 Pd    0.00386   -0.00465   -0.06827
 15 Au    0.03651    0.00168   -0.25118
 16 Pd    0.03490    0.03799    0.02437
 17 Pd    0.09384   -0.01908    0.04178
 18 Pd    0.03432   -0.00629    0.05763
 19 Pd   -0.05073    0.03973   -0.05860
 20 Pd   -0.05642   -0.03193    0.04472
 21 Pd    0.02509    0.02824   -0.01337
 22 Pd    0.01046   -0.04079   -0.02606
 23 Pd    0.07833    0.02523    0.09509
 24 Pd    0.00021   -0.07323    0.01363
 25 Pd   -0.07708    0.02249   -0.03536
 26 Pd   -0.07617    0.13102    0.09674
 27 Au    0.02127   -0.00831    0.13688
 28 Pd   -0.08132    0.02818    0.08129
 29 Au   -0.01353   -0.02837    0.17540
 30 Au   -0.07429   -0.04303    0.11999
 31 Pd   -0.03108    0.11185    0.03182
 32 Pd   -0.00710   -0.03307    0.01807
 33 Pd   -0.00180    0.08670    0.01695
 34 Pd   -0.05695   -0.02254   -0.08004
 35 Pd   -0.02793   -0.00172    0.03984
 36 Pd   -0.01770   -0.02773    0.02643
 37 Pd   -0.07899   -0.04273   -0.01342
 38 Pd   -0.01559    0.02988   -0.03506
 39 Pd   -0.04362   -0.06670   -0.07927
 40 Au    0.10080    0.05281   -0.13180
 41 Au   -0.05685   -0.04099   -0.00676
 42 Au   -0.05868    0.03410   -0.05326
 43 Pd   -0.02684    0.05974    0.10519
 44 Pd   -0.02487    0.01959    0.12241
 45 Pd   -0.01539   -0.03481    0.11459
 46 Pd   -0.01966   -0.05860    0.09650
 47 Pd   -0.10775   -0.06105   -0.10235
 48 Pd   -0.06482    0.09756   -0.07007
 49 Pd   -0.00109   -0.02024   -0.11300
 50 Au   -0.01251    0.01113   -0.23400
 51 Pd   -0.02532    0.00988   -0.13078
 52 Au    0.00101    0.03179   -0.09304
 53 Pd    0.03130    0.02428   -0.10882
 54 Au    0.07727    0.00749    0.10170
 55 Au   -0.04583   -0.12036   -0.09772
 56 Pd   -0.01628    0.13747    0.00461
 57 Pd    0.03615   -0.06375   -0.02593
 58 Au    0.10274    0.06979   -0.01417
 59 Pd   -0.02566   -0.03555    0.04571
 60 Pd   -0.03392   -0.00310    0.02963
 61 Pd    0.02823    0.01365    0.00701
 62 Pd    0.11627    0.02037    0.11754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702457    0.002225   10.018807    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111183    2.428701    9.999705    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545051   -0.000540   10.018525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978825    2.433327   10.011845    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388503    3.271628   12.312590    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961767    0.822020   12.320817    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562703    3.230470   12.291419    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133047    0.806483   12.296051    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.571028    1.614219   14.607599    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.024975    4.113845   14.691274    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386752    1.639189   14.603146    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769078    4.108961   14.653988    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210505    4.904870   16.948151    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815641    2.462704   16.910083    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.954864    2.464648   16.933091    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.569652    4.886687    9.900206    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.987663    7.393003   10.006958    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.404199    4.911360   10.014391    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.797540    7.372109   10.019041    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.197906    8.215966   12.313142    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.770091    5.730921   12.329214    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.388634    8.188908   12.294769    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.998580    5.741750   12.320598    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.393519    6.532279   14.648070    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809611    8.991163   14.594067    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.171355    6.562687   14.626261    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.616394    9.030153   14.603856    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.403323    0.004673   17.016689    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.627415    7.355941   16.969610    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.530805    0.019626   17.027464    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.773831    7.335738   16.993863    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.366605    0.025850   10.012846    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.793814    2.452622   10.015269    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.871184    0.022734   10.011303    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.276461    2.453008   10.001952    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695966    3.236131   12.272553    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.272633    0.818410   12.290324    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.186984    3.249077   12.295815    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793421    0.826322   12.321230    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.169926    1.635697   14.615790    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.585165    4.085976   14.646157    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.707006    1.610142   14.630734    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.149030    4.084369   14.656743    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531508    4.929571   16.966257    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.122559    2.465145   16.987516    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.699012    4.913539   16.997108    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.266700    2.446512   16.981942    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.194637    4.901691    9.986848    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.609759    7.396110    9.983880    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.678914    4.889684    9.962027    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.109015    7.410934    9.898899    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.551851    8.217921   12.307061    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.143213    5.736214   12.306477    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042973    8.249187   12.308268    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.596034    5.742017   12.281833    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.047307    6.599961   14.668892    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471831    9.037727   14.611280    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.571627    6.564025   14.646675    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.955309    8.992462   14.632035    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.687841   -0.000608   16.977365    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.940327    7.369755   16.945222    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870807    0.005560   16.958838    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.151609    7.367362   16.971191    ( 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 15:58:59  -182.950677  -2.13
iter:   2 16:01:41  -187.371831  -2.16  -2.18
iter:   3 16:04:21  -181.956085  -2.53  -1.93
iter:   4 16:07:02  -181.057752  -3.41  -2.33
iter:   5 16:09:42  -181.006978  -3.86  -2.78
iter:   6 16:12:25  -180.971614c -4.18  -2.86
iter:   7 16:15:05  -180.965357c -4.27  -3.04
iter:   8 16:17:47  -180.958345c -4.47  -3.14
iter:   9 16:20:27  -180.958691c -5.05  -3.29
iter:  10 16:23:04  -180.956601c -5.30  -3.34
iter:  11 16:25:42  -180.957522c -5.26  -3.42
iter:  12 16:28:20  -180.955071c -5.52  -3.50
iter:  13 16:30:58  -180.955172c -5.77  -3.61
iter:  14 16:33:35  -180.954576c -5.96  -3.72
iter:  15 16:36:13  -180.955028c -6.23  -3.68
iter:  16 16:38:55  -180.954218c -6.31  -3.78
iter:  17 16:41:37  -180.954320c -6.36  -3.80
iter:  18 16:44:17  -180.953893c -6.46  -3.94
iter:  19 16:46:55  -180.953921c -6.53  -3.92
iter:  20 16:49:36  -180.953827c -6.64  -4.07c
iter:  21 16:52:19  -180.954528c -6.45  -4.09c
iter:  22 16:55:02  -180.953896c -6.80  -4.06c
iter:  23 16:57:42  -180.954083c -7.10  -4.30c
iter:  24 17:00:22  -180.953999c -7.43c -4.37c

Converged after 24 iterations.

Dipole moment: (-26.909730, -3.179816, 0.043492) |e|*Ang

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

Kinetic:       -319.846124
Potential:      +50.893432
External:        +0.000000
XC:             +94.234213
Entropy (-ST):   -3.477367
Local:           -4.496836
--------------------------
Free energy:   -182.692682
Extrapolated:  -180.953999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50444    1.42418
  0   470     -0.48347    1.33454
  0   471     -0.47933    1.31606
  0   472     -0.46361    1.24366

  1   469     -0.44936    1.17557
  1   470     -0.43618    1.11102
  1   471     -0.41388    1.00002
  1   472     -0.40647    0.96299


Fermi level: -0.41388

No gap

Forces in eV/Ang:
  0 Pd   -0.00048    0.00591   -0.03508
  1 Pd    0.01504   -0.01191   -0.05272
  2 Pd    0.01234    0.00811   -0.04086
  3 Pd    0.02123    0.00636   -0.04532
  4 Pd   -0.03431    0.02395    0.04460
  5 Pd    0.02256    0.00476   -0.00413
  6 Pd    0.01661    0.10690   -0.00735
  7 Pd   -0.02213    0.02576    0.04716
  8 Pd   -0.05798    0.04413    0.05929
  9 Au   -0.10336    0.02166    0.05409
 10 Pd   -0.02341   -0.03040    0.03201
 11 Pd    0.09286    0.00254    0.01892
 12 Pd    0.01834   -0.01326    0.01284
 13 Pd    0.00216   -0.00497   -0.06665
 14 Pd   -0.00039   -0.04546   -0.00857
 15 Au    0.00435    0.00753   -0.10117
 16 Pd   -0.01961   -0.00614   -0.00598
 17 Pd    0.00907   -0.01678   -0.00120
 18 Pd    0.02366   -0.01573   -0.00474
 19 Pd    0.05301   -0.04230   -0.00142
 20 Pd    0.04570   -0.02369    0.02687
 21 Pd   -0.03064   -0.00490    0.05351
 22 Pd   -0.08678   -0.05070   -0.02761
 23 Pd   -0.01218    0.09018    0.07556
 24 Pd   -0.00582    0.00906    0.13379
 25 Pd    0.04927    0.01690    0.03012
 26 Pd    0.01439   -0.02785    0.13946
 27 Au   -0.01210   -0.01430    0.06640
 28 Pd   -0.03275    0.02503    0.00057
 29 Au   -0.02943   -0.03411    0.08502
 30 Au   -0.02968    0.00730    0.08497
 31 Pd    0.01628    0.02173   -0.04238
 32 Pd   -0.00683   -0.01805   -0.05836
 33 Pd   -0.02200    0.02228   -0.04119
 34 Pd   -0.02357    0.00849   -0.07004
 35 Pd    0.01503    0.04682    0.03081
 36 Pd    0.00675   -0.00090    0.04953
 37 Pd    0.00546    0.05390    0.02235
 38 Pd   -0.00972   -0.00759   -0.04419
 39 Pd    0.07472    0.02565   -0.03427
 40 Au    0.04307   -0.02388   -0.00533
 41 Au    0.03737    0.05273    0.05492
 42 Au    0.01687   -0.03957   -0.02630
 43 Pd   -0.03826    0.00802    0.06947
 44 Pd   -0.02190    0.00235    0.01085
 45 Pd   -0.02955   -0.00643    0.01690
 46 Pd    0.00940   -0.01312   -0.00400
 47 Pd   -0.00041   -0.00847   -0.02564
 48 Pd   -0.00705    0.00642   -0.02697
 49 Pd    0.01215    0.02517   -0.02579
 50 Au   -0.00420   -0.02857   -0.12275
 51 Pd   -0.04744   -0.05391   -0.07040
 52 Au    0.02352    0.00005   -0.16339
 53 Pd    0.02589   -0.08375   -0.05931
 54 Au    0.03639    0.01131   -0.05215
 55 Au    0.00175    0.01904    0.00863
 56 Pd   -0.03607   -0.04980    0.04669
 57 Pd   -0.03335   -0.00797   -0.05921
 58 Au    0.01103   -0.02485   -0.01648
 59 Pd    0.02132   -0.03235    0.02082
 60 Pd    0.00023    0.01395    0.03841
 61 Pd    0.02127    0.00601    0.00176
 62 Pd   -0.01025    0.01764    0.01344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702813    0.003527   10.017021    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111977    2.422599    9.991802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547376    0.000435   10.016445    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984840    2.429753   10.008030    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385415    3.273918   12.317601    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965500    0.823998   12.319978    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568926    3.238991   12.287947    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131455    0.806833   12.298549    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.569758    1.615695   14.611959    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.020620    4.118526   14.705041    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384252    1.634531   14.603479    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775844    4.111505   14.658672    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211517    4.902198   16.950835    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818409    2.463034   16.896179    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.954667    2.459892   16.929090    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.573186    4.885644    9.875146    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.988396    7.394772   10.007417    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.409596    4.908720   10.016370    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.801233    7.370163   10.021368    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.201360    8.213962   12.311155    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.771942    5.727185   12.334304    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.386628    8.188951   12.298930    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.991825    5.735475   12.317041    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.395363    6.541709   14.660150    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.809893    8.988895   14.606806    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.171846    6.565868   14.628203    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.614786    9.031889   14.620141    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.404323    0.003159   17.032434    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.621106    7.358405   16.973175    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.526497    0.016369   17.047090    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.766948    7.332895   17.009675    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.366869    0.033090   10.009801    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.792694    2.449368   10.010218    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.869095    0.029146   10.007887    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.271785    2.453060    9.992030    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.696479    3.238583   12.274041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.272170    0.817515   12.294795    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.183556    3.252124   12.296527    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791721    0.826764   12.315603    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.174089    1.636629   14.608558    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.589384    4.084029   14.642883    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.710029    1.613055   14.636554    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.151297    4.080037   14.653939    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.525894    4.933103   16.978013    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.119524    2.466473   16.994583    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.695037    4.911796   17.005311    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.266073    2.442708   16.986252    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.190303    4.898195    9.980299    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.605575    7.401109    9.977841    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.678643    4.890252    9.953459    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.107375    7.410689    9.871773    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.546647    8.213942   12.294926    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.147430    5.737234   12.284812    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046086    8.244384   12.298059    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.599618    5.744058   12.276250    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.045925    6.602129   14.669681    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467367    9.037680   14.615129    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.571030    6.562177   14.640191    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.959085    8.990289   14.629682    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.688564   -0.005257   16.982799    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.938182    7.371084   16.949989    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.874385    0.006990   16.959801    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.155682    7.369572   16.977291    ( 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 17:04:20  -181.469901  -2.66
iter:   2 17:07:03  -181.201851  -2.85  -2.44
iter:   3 17:09:46  -181.083250c -3.68  -2.71
iter:   4 17:12:30  -181.019277c -4.16  -2.74
iter:   5 17:15:12  -180.989067c -4.67  -2.97
iter:   6 17:17:55  -180.984226c -4.70  -3.24
iter:   7 17:20:43  -180.983269c -5.04  -3.38
iter:   8 17:23:27  -180.982481c -5.30  -3.50
iter:   9 17:26:15  -180.982373c -5.82  -3.58
iter:  10 17:28:58  -180.988040c -5.48  -3.62
iter:  11 17:31:44  -180.982055c -5.60  -3.44
iter:  12 17:34:29  -180.981797c -5.99  -3.73
iter:  13 17:37:16  -180.981917c -6.37  -3.90
iter:  14 17:40:21  -180.981763c -6.55  -3.96
iter:  15 17:43:09  -180.981526c -6.35  -4.05c
iter:  16 17:45:57  -180.982118c -6.49  -4.13c
iter:  17 17:48:45  -180.981481c -6.87  -4.04c
iter:  18 17:51:31  -180.981510c -7.08  -4.30c
iter:  19 17:54:19  -180.981537c -7.38  -4.42c
iter:  20 17:57:06  -180.981509c -7.30  -4.47c
iter:  21 17:59:53  -180.981471c -7.47c -4.56c

Converged after 21 iterations.

Dipole moment: (-27.433455, -3.668024, 0.043454) |e|*Ang

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

Kinetic:       -324.204096
Potential:      +54.464110
External:        +0.000000
XC:             +95.018441
Entropy (-ST):   -3.471017
Local:           -4.524419
--------------------------
Free energy:   -182.716980
Extrapolated:  -180.981471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50740    1.42364
  0   470     -0.48707    1.33681
  0   471     -0.48202    1.31426
  0   472     -0.46621    1.24135

  1   469     -0.45133    1.17011
  1   470     -0.43933    1.11136
  1   471     -0.41664    0.99834
  1   472     -0.40917    0.96102


Fermi level: -0.41697

No gap

Forces in eV/Ang:
  0 Pd   -0.00949   -0.00310   -0.01423
  1 Pd    0.01239    0.03840   -0.00620
  2 Pd   -0.00160    0.01067   -0.02714
  3 Pd   -0.02287    0.05588   -0.04064
  4 Pd   -0.01979    0.01845    0.05157
  5 Pd   -0.02282   -0.02846    0.02923
  6 Pd   -0.02950    0.06192   -0.02797
  7 Pd    0.00711    0.03611    0.05395
  8 Pd   -0.06408    0.01932    0.04868
  9 Au   -0.02273    0.03284    0.00284
 10 Pd   -0.00899    0.00094    0.02796
 11 Pd    0.02151    0.00994   -0.01281
 12 Pd    0.03143    0.00576    0.00292
 13 Pd   -0.00962   -0.02651   -0.01847
 14 Pd   -0.01703   -0.05384    0.02900
 15 Au   -0.00059   -0.00745   -0.06013
 16 Pd   -0.02168   -0.02091   -0.01386
 17 Pd   -0.02743   -0.00488   -0.00157
 18 Pd   -0.00686   -0.01139    0.00039
 19 Pd    0.04247   -0.00692    0.05356
 20 Pd    0.02357    0.01540    0.02273
 21 Pd   -0.00995   -0.03152    0.03701
 22 Pd   -0.02880   -0.01482   -0.00780
 23 Pd   -0.03601    0.00489    0.01669
 24 Pd    0.02100    0.04599    0.09954
 25 Pd    0.06829    0.00060    0.04862
 26 Pd    0.02254   -0.03701    0.06343
 27 Au   -0.01133   -0.00954    0.03698
 28 Pd   -0.00744    0.00129    0.00391
 29 Au   -0.01840   -0.00759    0.05001
 30 Au    0.01425   -0.00677    0.06482
 31 Pd    0.02572   -0.04646   -0.05853
 32 Pd    0.00234    0.01812   -0.04730
 33 Pd   -0.00866   -0.02159   -0.04179
 34 Pd    0.01175    0.02195   -0.01105
 35 Pd    0.02384    0.03308   -0.03060
 36 Pd    0.01342    0.01847    0.00407
 37 Pd    0.03737    0.04790   -0.01836
 38 Pd    0.00203   -0.02090   -0.00458
 39 Pd    0.06651   -0.00799   -0.01250
 40 Au    0.04241    0.01998    0.02985
 41 Au    0.02753    0.00810    0.05027
 42 Au    0.00270    0.04556   -0.00738
 43 Pd   -0.05042   -0.00781    0.02584
 44 Pd   -0.00776   -0.00286   -0.00131
 45 Pd   -0.01586    0.01056   -0.03312
 46 Pd    0.02041    0.00589   -0.02151
 47 Pd    0.04369    0.00702    0.00018
 48 Pd    0.02799   -0.02608   -0.03271
 49 Pd    0.00917    0.01128   -0.02683
 50 Au   -0.00324   -0.01226   -0.08427
 51 Pd   -0.03726   -0.02794   -0.02257
 52 Au   -0.01415   -0.01440   -0.08567
 53 Pd    0.01101   -0.06632   -0.01149
 54 Au    0.02616   -0.00538   -0.04836
 55 Au    0.03736   -0.02006   -0.00129
 56 Pd    0.00068   -0.05910    0.02174
 57 Pd   -0.06682    0.00899   -0.03322
 58 Au   -0.05829   -0.00659   -0.00278
 59 Pd    0.01438   -0.00637    0.01613
 60 Pd   -0.01521    0.01060    0.02233
 61 Pd    0.00677   -0.00175   -0.01959
 62 Pd   -0.05116    0.00437   -0.02090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701808    0.004159   10.015078    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113930    2.422570    9.985123    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548918    0.002725   10.012589    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.986632    2.434073   10.000263    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380962    3.277862   12.328598    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964609    0.821549   12.323825    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570299    3.251782   12.280234    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132188    0.811048   12.306780    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562298    1.617316   14.620890    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.018875    4.127528   14.717140    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381336    1.631234   14.606354    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780391    4.115915   14.660481    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216337    4.901100   16.953826    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819777    2.459503   16.882006    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.951804    2.448859   16.929716    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.576498    4.883229    9.844306    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.986828    7.393709   10.006157    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.410774    4.906065   10.018469    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802824    7.367192   10.024453    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.208338    8.213415   12.317354    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.774685    5.726974   12.341919    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.384895    8.184474   12.306129    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.985048    5.729162   12.313472    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.392724    6.547297   14.671539    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.813792    8.992981   14.628629    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.180211    6.568345   14.636028    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.615384    9.030374   14.640111    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.404164    0.000777   17.051276    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.614651    7.360100   16.978015    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.520802    0.013340   17.071181    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.763470    7.328413   17.032072    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370157    0.032510    9.999873    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.792285    2.449766   10.000842    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866767    0.031504   10.000094    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.269814    2.455998    9.983417    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699775    3.244090   12.269628    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.273413    0.819383   12.297638    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.185303    3.259695   12.293049    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790758    0.824492   12.311320    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.184764    1.634158   14.600565    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.599506    4.087290   14.643282    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.714784    1.614134   14.647383    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.152206    4.085761   14.650673    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.514058    4.935406   16.990995    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.116194    2.467340   17.001769    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.690024    4.911777   17.007975    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.268166    2.440086   16.988025    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.192135    4.895796    9.974279    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.605860    7.402321    9.967436    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679363    4.891239    9.941158    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.105421    7.409845    9.836357    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537710    8.208340   12.281834    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.147849    5.736226   12.257589    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049930    8.233298   12.288278    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.606514    5.744599   12.267115    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.050070    6.598332   14.668465    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.464870    9.032039   14.620115    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.561580    6.561483   14.631276    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.953882    8.989321   14.627674    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.690276   -0.009478   16.989915    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.933368    7.373335   16.956565    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.878102    0.007891   16.957491    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.152976    7.371747   16.980281    ( 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 18:04:00  -182.244518  -2.43
iter:   2 18:06:45  -186.581923  -2.28  -2.25
iter:   3 18:09:30  -181.635092  -2.62  -2.00
iter:   4 18:12:18  -181.062381  -3.44  -2.47
iter:   5 18:15:04  -181.024638  -3.99  -2.92
iter:   6 18:17:52  -181.011046c -4.55  -2.99
iter:   7 18:20:40  -181.008800c -4.58  -3.18
iter:   8 18:23:27  -181.004873c -4.81  -3.30
iter:   9 18:26:13  -181.004436c -5.43  -3.42
iter:  10 18:29:00  -181.003523c -5.61  -3.51
iter:  11 18:31:47  -181.004843c -5.32  -3.58
iter:  12 18:34:32  -181.003420c -5.65  -3.64
iter:  13 18:37:17  -181.003197c -5.84  -3.63
iter:  14 18:40:03  -181.002520c -6.24  -3.85
iter:  15 18:42:48  -181.002995c -6.41  -3.99
iter:  16 18:45:24  -181.002357c -6.34  -3.93
iter:  17 18:47:50  -181.002409c -6.59  -4.15c
iter:  18 18:50:21  -181.002126c -6.77  -4.20c
iter:  19 18:52:58  -181.002351c -7.17  -4.30c
iter:  20 18:55:37  -181.002252c -6.85  -4.34c
iter:  21 18:58:16  -181.002372c -7.55c -4.64c

Converged after 21 iterations.

Dipole moment: (-28.754144, -3.552302, 0.045727) |e|*Ang

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

Kinetic:       -329.389602
Potential:      +58.703339
External:        +0.000000
XC:             +95.942135
Entropy (-ST):   -3.462394
Local:           -4.527047
--------------------------
Free energy:   -182.733569
Extrapolated:  -181.002372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50986    1.42211
  0   470     -0.49091    1.34123
  0   471     -0.48565    1.31778
  0   472     -0.46809    1.23681

  1   469     -0.45337    1.16622
  1   470     -0.44152    1.10812
  1   471     -0.41914    0.99665
  1   472     -0.41121    0.95703


Fermi level: -0.41981

No gap

Forces in eV/Ang:
  0 Pd   -0.00268   -0.00680    0.03614
  1 Pd    0.00294    0.03508    0.02399
  2 Pd   -0.00846    0.00308    0.02606
  3 Pd   -0.01544    0.02553    0.01305
  4 Pd    0.01571   -0.02895    0.00002
  5 Pd   -0.01651   -0.01659    0.01557
  6 Pd   -0.02575   -0.02107   -0.00791
  7 Pd    0.01219    0.00603    0.01360
  8 Pd    0.00016    0.02902    0.01396
  9 Au   -0.00467   -0.01541    0.00025
 10 Pd    0.01204    0.01104    0.00816
 11 Pd    0.00929   -0.00744   -0.02328
 12 Pd    0.01197   -0.00118   -0.00455
 13 Pd   -0.00243   -0.03000    0.01282
 14 Pd   -0.02255   -0.02184    0.02975
 15 Au   -0.00957    0.00902   -0.01924
 16 Pd   -0.01082   -0.02077   -0.01005
 17 Pd   -0.02212    0.00421    0.01683
 18 Pd   -0.01480    0.00469    0.03019
 19 Pd    0.00022    0.01789    0.05541
 20 Pd    0.01213    0.03884    0.00668
 21 Pd    0.01592   -0.00537    0.02055
 22 Pd    0.01941    0.02853    0.00136
 23 Pd   -0.00716   -0.00770   -0.00855
 24 Pd    0.00114    0.00208    0.02523
 25 Pd    0.01455   -0.00439    0.03144
 26 Pd    0.04013   -0.01470   -0.01438
 27 Au   -0.00440   -0.00299   -0.00078
 28 Pd    0.02897   -0.01368    0.00964
 29 Au    0.00420    0.00605    0.02635
 30 Au    0.01919   -0.01821    0.01443
 31 Pd    0.00208   -0.03940   -0.01375
 32 Pd   -0.00498    0.02571    0.01406
 33 Pd    0.00913   -0.03086   -0.01516
 34 Pd    0.02918    0.00223    0.03013
 35 Pd    0.01122   -0.01615   -0.03108
 36 Pd    0.01841    0.00998   -0.04456
 37 Pd    0.02054    0.00314   -0.01835
 38 Pd   -0.00655    0.00132    0.01249
 39 Pd   -0.00142    0.01904   -0.00689
 40 Au   -0.02157   -0.00534    0.00748
 41 Au   -0.00368    0.00400   -0.00514
 42 Au    0.02752    0.01919   -0.00365
 43 Pd   -0.02962   -0.01457   -0.02715
 44 Pd    0.00830    0.00592   -0.00861
 45 Pd    0.00355    0.01765   -0.03139
 46 Pd    0.00429    0.01690   -0.02541
 47 Pd    0.03319    0.02439    0.01639
 48 Pd    0.02164   -0.02505   -0.01303
 49 Pd    0.00778   -0.00265   -0.04818
 50 Au    0.01162   -0.00600   -0.03341
 51 Pd    0.00174    0.01446    0.00607
 52 Au   -0.00767   -0.00804   -0.03251
 53 Pd   -0.01048    0.00873    0.01912
 54 Au   -0.02243   -0.00253   -0.01870
 55 Au    0.01039    0.01328   -0.01413
 56 Pd   -0.01053   -0.00626   -0.01915
 57 Pd   -0.01864    0.02221    0.00355
 58 Au   -0.02931   -0.01777   -0.00653
 59 Pd   -0.01164   -0.00209    0.01271
 60 Pd   -0.02465   -0.00296   -0.01605
 61 Pd   -0.01899   -0.00272   -0.01661
 62 Pd   -0.05741   -0.00360   -0.03079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701519    0.003681   10.018602    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114653    2.425605    9.985784    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548459    0.003450   10.014815    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.985987    2.436766   10.000375    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381729    3.275353   12.330451    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963295    0.819877   12.325677    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568532    3.252368   12.278312    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133263    0.812084   12.309504    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.561499    1.620973   14.624183    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.017130    4.127225   14.720075    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381862    1.631297   14.607810    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782886    4.115888   14.658602    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218227    4.900540   16.954222    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819950    2.455845   16.880115    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.949028    2.444564   16.932508    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.575997    4.884237    9.835932    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.985329    7.391404   10.004980    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.409193    4.905880   10.020828    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.801950    7.367138   10.028465    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.209526    8.214939   12.323713    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.776677    5.730709   12.344138    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.386196    8.183593   12.309945    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.985163    5.730620   12.312629    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.392037    6.548659   14.673566    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.814158    8.993235   14.635912    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.182964    6.568501   14.640538    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.619643    9.029101   14.643471    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.403544   -0.000095   17.054906    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.616156    7.359393   16.980150    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.520186    0.012903   17.078931    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.764315    7.325829   17.037991    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370753    0.029160    9.996913    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.791528    2.452168   10.000695    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867189    0.029217    9.997086    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.272111    2.456500    9.984239    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.701393    3.243658   12.266652    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.275607    0.820455   12.293973    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.187337    3.261379   12.290967    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.789661    0.824515   12.311327    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.186611    1.635955   14.597916    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.599680    4.087070   14.642999    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.714955    1.615291   14.648667    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.155105    4.088147   14.649038    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.508801    4.934535   16.991058    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.116261    2.468256   17.002502    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.689365    4.913390   17.005716    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.268897    2.441104   16.985928    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.195258    4.897740    9.974379    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.607778    7.400409    9.964047    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.680567    4.891356    9.933382    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.106416    7.408598    9.825748    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536061    8.208569   12.279151    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.147335    5.735468   12.248036    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049805    8.231897   12.287726    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.605956    5.744578   12.264224    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.051319    6.598665   14.666011    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.462743    9.030999   14.619286    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.558231    6.563253   14.629638    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.951079    8.987442   14.626379    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.689311   -0.010908   16.992629    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.929928    7.373421   16.956246    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.876860    0.007856   16.955457    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.146908    7.372006   16.978172    ( 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 19:02:04  -181.192667  -3.35
iter:   2 19:04:36  -183.119606  -2.93  -2.66
iter:   3 19:07:09  -181.043871  -3.31  -2.18
iter:   4 19:09:49  -181.011057  -4.28  -3.06
iter:   5 19:12:30  -181.009879c -4.97  -3.53
iter:   6 19:15:10  -181.008442c -5.48  -3.53
iter:   7 19:17:50  -181.008274c -5.61  -3.69
iter:   8 19:20:29  -181.007889c -5.94  -3.84
iter:   9 19:23:09  -181.008290c -6.34  -3.89
iter:  10 19:25:48  -181.007746c -6.56  -3.97
iter:  11 19:28:25  -181.007888c -6.40  -4.04c
iter:  12 19:30:53  -181.007849c -6.70  -4.22c
iter:  13 19:33:30  -181.007823c -7.01  -4.26c
iter:  14 19:36:07  -181.007720c -7.39  -4.37c
iter:  15 19:38:43  -181.007936c -7.38  -4.41c
iter:  16 19:41:20  -181.007706c -7.54c -4.33c

Converged after 16 iterations.

Dipole moment: (-28.576753, -3.156278, 0.045928) |e|*Ang

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

Kinetic:       -330.635331
Potential:      +59.768372
External:        +0.000000
XC:             +96.123058
Entropy (-ST):   -3.461184
Local:           -4.533213
--------------------------
Free energy:   -182.738298
Extrapolated:  -181.007706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51067    1.42214
  0   470     -0.49165    1.34098
  0   471     -0.48689    1.31978
  0   472     -0.46841    1.23453

  1   469     -0.45432    1.16694
  1   470     -0.44184    1.10573
  1   471     -0.41976    0.99573
  1   472     -0.41167    0.95530


Fermi level: -0.42061

No gap

Forces in eV/Ang:
  0 Pd    0.01042   -0.01478    0.02305
  1 Pd    0.01091    0.00875    0.01103
  2 Pd   -0.00696   -0.00906    0.02784
  3 Pd   -0.00532    0.00606    0.02216
  4 Pd    0.00816   -0.00565   -0.00256
  5 Pd   -0.00320   -0.00326    0.00756
  6 Pd    0.00319   -0.01282    0.00088
  7 Pd    0.00971   -0.01025    0.01788
  8 Pd    0.01241   -0.01884    0.00659
  9 Au    0.03935   -0.00012   -0.01714
 10 Pd    0.00641    0.01568    0.01030
 11 Pd   -0.02501    0.00044   -0.01706
 12 Pd   -0.00703   -0.00971   -0.00309
 13 Pd   -0.00112   -0.01652    0.02008
 14 Pd   -0.00570   -0.00557    0.02422
 15 Au    0.00857    0.00160   -0.00023
 16 Pd    0.00510   -0.00877   -0.00240
 17 Pd   -0.00943    0.00468    0.01830
 18 Pd   -0.00644    0.01490    0.02272
 19 Pd   -0.00412    0.01471    0.02990
 20 Pd   -0.00515    0.01293    0.00832
 21 Pd    0.00900    0.00880    0.00966
 22 Pd    0.01505    0.00968    0.01730
 23 Pd    0.00406   -0.03083   -0.00125
 24 Pd    0.00444    0.00907    0.01862
 25 Pd   -0.00875   -0.00149    0.02050
 26 Pd   -0.00538    0.01653   -0.01090
 27 Au   -0.00346    0.00926   -0.00754
 28 Pd    0.01548   -0.00558    0.00568
 29 Au   -0.00019   -0.00387   -0.00466
 30 Au    0.00242   -0.01035   -0.00913
 31 Pd   -0.00244   -0.01939    0.01159
 32 Pd   -0.00070    0.01074    0.02250
 33 Pd    0.00094   -0.01635    0.00090
 34 Pd    0.00778   -0.00955    0.01724
 35 Pd    0.00141   -0.00161    0.00176
 36 Pd   -0.00250   -0.00481   -0.01451
 37 Pd    0.00424   -0.00966   -0.01257
 38 Pd    0.00509    0.00009   -0.00426
 39 Pd   -0.01192   -0.00221   -0.00788
 40 Au   -0.00481    0.00539   -0.01350
 41 Au   -0.00597   -0.01682   -0.01677
 42 Au   -0.00901    0.01474   -0.02432
 43 Pd   -0.00524    0.00080   -0.01673
 44 Pd    0.00003   -0.00263   -0.00880
 45 Pd    0.00510    0.00135   -0.02321
 46 Pd   -0.00337    0.00677   -0.01350
 47 Pd   -0.00067    0.01671    0.00782
 48 Pd    0.00425    0.00159    0.00670
 49 Pd    0.00029   -0.00308   -0.03222
 50 Au    0.00873    0.01283    0.00010
 51 Pd    0.00284    0.01570    0.00194
 52 Au    0.00082    0.00336    0.00005
 53 Pd   -0.00302    0.01532   -0.00542
 54 Au   -0.00648    0.00058    0.00394
 55 Au   -0.00435   -0.01352   -0.03526
 56 Pd    0.00704    0.02272   -0.02371
 57 Pd    0.00436    0.00325   -0.00836
 58 Au   -0.00404    0.01691   -0.00459
 59 Pd   -0.01401   -0.00564   -0.00647
 60 Pd   -0.01433   -0.00958   -0.01614
 61 Pd   -0.01548   -0.00357   -0.01058
 62 Pd   -0.02130   -0.00265   -0.01320

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.391    50.391   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    258.334   258.334   1.0% |
Hamiltonian:                                31.274     0.151   0.0% |
 Atomic:                                     5.557     3.931   0.0% |
  XC Correction:                             1.626     1.626   0.0% |
 Calculate atomic Hamiltonians:             18.527    18.527   0.1% |
 Communicate:                                0.031     0.031   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.934     6.934   0.0% |
LCAO initialization:                       232.386     0.494   0.0% |
 LCAO eigensolver:                           9.861     0.003   0.0% |
  Calculate projections:                     0.118     0.118   0.0% |
  DenseAtomicCorrection:                     0.120     0.120   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.053     1.053   0.0% |
  Potential matrix:                          8.494     8.494   0.0% |
  Sum over cells:                            0.059     0.059   0.0% |
 LCAO to grid:                             219.487   219.487   0.9% |
 Set positions (LCAO WFS):                   2.544     0.598   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.434     1.434   0.0% |
  ST tci:                                    0.412     0.412   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                0.775     0.775   0.0% |
Redistribute:                                0.077     0.077   0.0% |
SCF-cycle:                               23992.406   617.816   2.5% ||
 Davidson:                               21085.892  4405.583  17.8% |------|
  Apply H:                                1719.128  1689.037   6.8% |--|
   HMM T:                                   30.091    30.091   0.1% |
  Subspace diag:                          3448.682     0.051   0.0% |
   calc_h_matrix:                         2367.240   674.337   2.7% ||
    Apply H:                              1692.904  1661.600   6.7% |--|
     HMM T:                                 31.304    31.304   0.1% |
   diagonalize:                             76.693    76.693   0.3% |
   rotate_psi:                            1004.697  1004.697   4.1% |-|
  calc. matrices:                         7592.660  4189.381  17.0% |------|
   Apply H:                               3403.278  3346.762  13.6% |----|
    HMM T:                                  56.517    56.517   0.2% |
  diagonalize:                            2098.743  2098.743   8.5% |--|
  rotate_psi:                             1821.097  1821.097   7.4% |--|
 Density:                                 1469.736     0.010   0.0% |
  Atomic density matrices:                   3.976     3.976   0.0% |
  Mix:                                     559.919   559.919   2.3% ||
  Multipole moments:                         0.207     0.207   0.0% |
  Pseudo density:                          905.623   905.614   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              740.386     3.411   0.0% |
  Atomic:                                  109.436    69.492   0.3% |
   XC Correction:                           39.943    39.943   0.2% |
  Calculate atomic Hamiltonians:           453.302   453.302   1.8% ||
  Communicate:                               1.013     1.013   0.0% |
  Poisson:                                   1.637     1.637   0.0% |
  XC 3D grid:                              171.588   171.588   0.7% |
 Orthonormalize:                            78.576     0.003   0.0% |
  calc_s_matrix:                            13.585    13.585   0.1% |
  inverse-cholesky:                          1.149     1.149   0.0% |
  projections:                              43.175    43.175   0.2% |
  rotate_psi_s:                             20.664    20.664   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     127.768   127.768   0.5% |
-------------------------------------------------------------------
Total:                                             24693.412 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:42:04 2023
