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

User:   lacmarco@node028.cluster
Date:   Thu Mar 23 02:23:52 2023
Arch:   x86_64
Pid:    55548
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: -10760468.648328

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): 41564, 41666
  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: 42*54*135 grid
  Fine grid: 84*108*270 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 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.86 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                AAu    Pd       Au                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:26:25  -178.875024
iter:   2 02:27:17  -166.985111  -1.26  -1.20
iter:   3 02:28:16  -165.087769  -1.58  -1.27
iter:   4 02:29:16  -189.552487  -0.99  -1.28
iter:   5 02:30:14  -158.391098  -0.79  -1.25
iter:   6 02:31:06  -147.527898  -1.52  -1.60
iter:   7 02:32:04  -141.167393  -1.76  -1.75
iter:   8 02:33:03  -139.995700  -2.27  -1.80
iter:   9 02:34:00  -139.040003  -2.08  -1.90
iter:  10 02:34:52  -138.159770  -2.58  -2.00
iter:  11 02:35:50  -137.911415  -3.10  -2.11
iter:  12 02:36:53  -137.801295  -3.07  -2.16
iter:  13 02:38:05  -137.793958c -3.15  -2.22
iter:  14 02:39:18  -137.609090c -3.02  -2.25
iter:  15 02:40:30  -137.685650c -3.44  -2.37
iter:  16 02:41:41  -137.522313c -3.28  -2.43
iter:  17 02:42:54  -137.491983c -3.87  -2.61
iter:  18 02:44:04  -137.491227c -3.97  -2.74
iter:  19 02:45:10  -137.481197c -4.27  -2.82
iter:  20 02:46:20  -137.475978c -4.43  -2.95
iter:  21 02:47:32  -137.471160c -4.36  -3.04
iter:  22 02:48:44  -137.466342c -5.08  -3.18
iter:  23 02:49:57  -137.466010c -5.34  -3.35
iter:  24 02:51:10  -137.464712c -5.46  -3.45
iter:  25 02:52:23  -137.466556c -5.29  -3.55
iter:  26 02:53:35  -137.464634c -6.03  -3.60
iter:  27 02:54:49  -137.464947c -6.37  -3.76
iter:  28 02:56:01  -137.464969c -5.91  -3.81
iter:  29 02:57:49  -137.465067c -6.45  -3.87
iter:  30 02:59:25  -137.464793c -6.72  -3.99
iter:  31 03:00:26  -137.465013c -6.68  -4.08c
iter:  32 03:01:27  -137.464547c -6.46  -4.15c
iter:  33 03:02:30  -137.464823c -6.97  -4.22c
iter:  34 03:03:34  -137.464691c -7.35  -4.34c
iter:  35 03:04:39  -137.464749c -7.38  -4.46c
iter:  36 03:05:43  -137.464676c -7.44c -4.52c

Converged after 36 iterations.

Dipole moment: (-156.670623, 0.887964, -0.014680) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -233.169106
Potential:      +32.924875
External:        +0.000000
XC:             +67.270828
Entropy (-ST):   -2.601440
Local:           -3.190552
--------------------------
Free energy:   -138.765396
Extrapolated:  -137.464676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43744    1.55595
  0   355     -0.41520    1.47444
  0   356     -0.39697    1.40083
  0   357     -0.35225    1.19837

  1   354     -0.35986    1.23461
  1   355     -0.34840    1.17981
  1   356     -0.32703    1.07480
  1   357     -0.31695    1.02454


Fermi level: -0.31204

No gap

Forces in eV/Ang:
  0 Pd    0.22797   -0.02315    0.16342
  1 Pd    0.12918   -0.16328    0.31814
  2 Au    0.15352   -0.15091   -0.43327
  3 Pd   -0.19370   -0.19854    0.09547
  4 Au    0.26333    0.15548   -0.55933
  5 Au   -0.18111   -0.06930   -0.60828
  6 Pd   -0.02806   -0.06953    0.16088
  7 Pd    0.27282    0.00814    0.03600
  8 Pd   -0.16875   -0.05088    0.33189
  9 Pd    0.07427    0.01189   -0.08985
 10 Pd    0.02063    0.00539    0.13911
 11 Pd   -0.21534   -0.07943    0.17263
 12 Pd    0.06655    0.06093   -0.22034
 13 Pd    0.00616   -0.00927   -0.05872
 14 Pd   -0.09153    0.20438   -0.08420
 15 Pd   -0.29369    0.23939   -0.17787
 16 Au   -0.20578   -0.36148   -0.11307
 17 Au    0.21463    0.13944   -0.36895
 18 Pd    0.26276   -0.24425    0.34936
 19 Pd    0.37117   -0.10173    0.19359
 20 Pd    0.07187    0.02703   -0.00230
 21 Pd   -0.27174    0.07625   -0.04861
 22 Pd   -0.15838   -0.08604   -0.29860
 23 Au   -0.09430   -0.10039    0.47911
 24 Au   -0.22241   -0.08526   -0.13158
 25 Au   -0.04017    0.13632   -0.32528
 26 Pd   -0.01607    0.04313    0.17123
 27 Pd    0.26672    0.13005   -0.00947
 28 Pd   -0.41344    0.06671   -0.20038
 29 Pd   -0.09680    0.23089   -0.12909
 30 Au    0.11335    0.00610    0.18230
 31 Pd   -0.31148    0.02802    0.37217
 32 Pd    0.16403   -0.10281   -0.04106
 33 Pd    0.07480    0.02423    0.39558
 34 Pd    0.09410   -0.08776   -0.01506
 35 Pd    0.13536    0.13069    0.06558
 36 Pd   -0.06268   -0.07226    0.09209
 37 Pd    0.00001    0.00101   -0.07738
 38 Pd   -0.22470    0.05423   -0.08086
 39 Au   -0.04299    0.03178   -0.00084
 40 Pd    0.29887    0.03260   -0.02281
 41 Pd    0.10120   -0.17148    0.12355
 42 Pd    0.07580   -0.02946    0.18411
 43 Pd    0.07709   -0.24580    0.24663
 44 Pd   -0.30156    0.27723   -0.04874
 45 Pd   -0.08703    0.08458   -0.02432
 46 Au    0.16377    0.21143    0.27555
 47 Pd    0.02122    0.08585   -0.41369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303683   -0.002315   10.016342    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088990    2.182317   10.031814    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603459    4.015758   10.776060    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773551    1.812350   10.828934    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.307219    3.679957   11.582841    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467589    1.458834   11.577945    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970859    3.291015   12.474248    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.205761    1.100136   12.461759    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673638    2.926439   13.310736    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902754    0.734071   13.268561    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385356    2.565625   14.110844    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566573    0.358497   14.114196    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082727    2.204738   14.894285    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281502   -0.000927   14.910447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783768    1.852643   15.727286    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558737    4.054788   15.717919    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.465122    1.429615   16.543786    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302349    3.678352   16.518198    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204755    1.074898   17.409415    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010782    3.287795   17.393838    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902514    0.735585   18.193636    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663339    2.939151   18.189005    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572269    0.357837   18.983393    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.373863    2.555046   19.061164    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.849017    4.388765    9.986842    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.662428    6.609567    9.967472    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176872    8.432453   10.836510    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.409964    6.242499   10.818440    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829914    8.068369   11.618736    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066392    5.886142   11.625865    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.575372    7.695867   12.476390    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737703    5.499414   12.495377    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297289    7.318535   13.273441    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493180    5.132595   13.317104    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.983075    6.953600   14.095427    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192015    4.776800   14.103491    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660177    6.588710   14.925529    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871260    4.397391   14.908582    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360823    6.234917   15.727621    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.174180    8.431317   15.735622    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105959    5.866313   16.552812    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881378    8.044550   16.567448    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776431    5.493666   17.392891    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571746    7.670677   17.399143    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.455544    5.157895   18.188992    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272183    7.337275   18.191434    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.194856    4.784873   19.040808    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975787    6.970961   18.971884    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:07:15  -142.564341  -1.43
iter:   2 03:08:20  -146.775972  -1.79  -1.91
iter:   3 03:09:24  -140.068382  -2.09  -1.80
iter:   4 03:10:28  -138.535885  -2.71  -2.08
iter:   5 03:11:34  -138.017611  -3.01  -2.29
iter:   6 03:12:37  -137.830475  -3.43  -2.46
iter:   7 03:13:43  -137.794206c -3.53  -2.66
iter:   8 03:14:52  -137.778641c -3.65  -2.74
iter:   9 03:16:06  -137.767416c -4.11  -2.90
iter:  10 03:17:28  -137.762617c -4.58  -2.97
iter:  11 03:18:50  -137.755140c -4.66  -3.06
iter:  12 03:20:08  -137.756479c -4.65  -3.18
iter:  13 03:21:34  -137.755395c -5.03  -3.28
iter:  14 03:22:58  -137.755432c -5.17  -3.39
iter:  15 03:24:07  -137.756094c -5.33  -3.54
iter:  16 03:25:23  -137.754600c -5.45  -3.59
iter:  17 03:26:43  -137.754961c -5.68  -3.63
iter:  18 03:28:01  -137.754436c -5.76  -3.72
iter:  19 03:29:06  -137.754350c -6.22  -3.82
iter:  20 03:30:35  -137.754098c -6.24  -3.88
iter:  21 03:31:46  -137.753791c -6.41  -3.96
iter:  22 03:33:05  -137.753896c -6.77  -4.03c
iter:  23 03:34:19  -137.753690c -6.61  -4.07c
iter:  24 03:35:09  -137.754003c -6.71  -4.08c
iter:  25 03:36:31  -137.753989c -7.06  -4.26c
iter:  26 03:37:39  -137.754007c -6.94  -4.32c
iter:  27 03:38:41  -137.754025c -6.89  -4.42c
iter:  28 03:39:38  -137.753955c -7.47c -4.58c

Converged after 28 iterations.

Dipole moment: (-153.436118, 0.454228, -0.014903) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.247804
Potential:      +42.313335
External:        +0.000000
XC:             +68.734140
Entropy (-ST):   -2.602706
Local:           -3.252273
--------------------------
Free energy:   -139.055308
Extrapolated:  -137.753955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44065    1.53664
  0   355     -0.41840    1.45278
  0   356     -0.40409    1.39409
  0   357     -0.36267    1.20651

  1   354     -0.36679    1.22615
  1   355     -0.35655    1.17702
  1   356     -0.33716    1.08178
  1   357     -0.32759    1.03411


Fermi level: -0.32077

No gap

Forces in eV/Ang:
  0 Pd    0.16021   -0.04555    0.11824
  1 Pd    0.10326   -0.14389    0.11866
  2 Au   -0.03991    0.08160   -0.10043
  3 Pd   -0.07321    0.02081    0.05024
  4 Au   -0.00269    0.04904   -0.20774
  5 Au   -0.02393   -0.03115   -0.19339
  6 Pd   -0.00120    0.08043    0.02727
  7 Pd   -0.07242    0.05232    0.07643
  8 Pd    0.07899   -0.01350   -0.07842
  9 Pd    0.04302   -0.05285    0.07272
 10 Pd   -0.03513   -0.04897   -0.20221
 11 Pd   -0.07601   -0.05638   -0.10872
 12 Pd    0.02202   -0.01498    0.01569
 13 Pd    0.01479    0.03978    0.04283
 14 Pd   -0.08595    0.01015    0.00385
 15 Pd   -0.03208   -0.01681    0.07811
 16 Au    0.12004    0.08806    0.11272
 17 Au    0.00366   -0.07676    0.24181
 18 Pd   -0.02196    0.05417    0.18015
 19 Pd    0.02947   -0.00795    0.11436
 20 Pd    0.05309    0.01014   -0.02069
 21 Pd    0.04227    0.03418   -0.02422
 22 Pd   -0.08436   -0.01763   -0.13320
 23 Au   -0.06695    0.07755   -0.03250
 24 Au   -0.04308   -0.01041    0.06089
 25 Au   -0.01596    0.00744    0.03618
 26 Pd   -0.02135   -0.00916    0.02486
 27 Pd   -0.00857    0.03352    0.01189
 28 Pd   -0.04141   -0.04026   -0.12052
 29 Pd    0.02065    0.06461   -0.11782
 30 Au   -0.11670   -0.00440   -0.03202
 31 Pd    0.00509   -0.00138   -0.10006
 32 Pd    0.09915   -0.03051    0.05467
 33 Pd    0.03987   -0.11236   -0.07870
 34 Pd    0.00356    0.04566    0.03624
 35 Pd    0.06819    0.08117   -0.11908
 36 Pd   -0.07591    0.06595    0.08464
 37 Pd   -0.08836    0.01555    0.07833
 38 Pd   -0.01350    0.06902    0.02819
 39 Au    0.04804    0.00128   -0.05099
 40 Pd    0.08468   -0.03824    0.00549
 41 Pd   -0.00721   -0.10489   -0.05514
 42 Pd    0.02270   -0.04137    0.15665
 43 Pd    0.04306   -0.05841    0.15666
 44 Pd    0.00497   -0.06574   -0.01915
 45 Pd   -0.01938   -0.04505   -0.02335
 46 Au   -0.04057    0.04078   -0.01024
 47 Pd    0.00079    0.06209   -0.19965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325246   -0.007710   10.032171    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102574    2.163683   10.050418    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.601796    4.022031   10.757422    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.762119    1.811126   10.836118    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.311569    3.688068   11.550231    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461775    1.454201   11.546042    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970233    3.298595   12.480071    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.202643    1.106008   12.470762    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679311    2.924064   13.308004    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908774    0.728494   13.274939    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381873    2.560359   14.091157    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.554452    0.350924   14.105337    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086312    2.204173   14.892117    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283230    0.003265   14.914101    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772742    1.857359   15.726223    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.550045    4.057169   15.723335    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.474635    1.432881   16.554133    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.306535    3.672407   16.538166    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206985    1.076521   17.435301    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020556    3.285130   17.409773    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909595    0.737171   18.191330    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663175    2.944238   18.185496    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560238    0.354389   18.963542    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.364869    2.561767   19.066055    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840378    4.386122    9.991188    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659972    6.612787    9.965697    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174251    8.432211   10.842251    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.413730    6.248463   10.819575    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.818088    8.065138   11.602006    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066945    5.897288   11.610688    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564594    7.695493   12.476100    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732766    5.499757   12.490985    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.311038    7.313381   13.278702    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498865    5.120720   13.315464    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985124    6.957051   14.099130    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.201868    4.787993   14.091610    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.650760    6.594657   14.936420    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861585    4.399111   14.915794    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355381    6.243430   15.729281    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178682    8.432018   15.730025    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.120502    5.862701   16.553010    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882374    8.030042   16.563590    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780253    5.488616   17.413289    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577821    7.659947   17.420646    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.450769    5.155586   18.186035    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268526    7.333834   18.188448    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.193302    4.793067   19.044546    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.976248    6.979273   18.942727    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:41:10  -139.140872  -2.12
iter:   2 03:42:31  -141.468277  -2.17  -2.21
iter:   3 03:43:59  -139.005831  -2.50  -2.03
iter:   4 03:45:31  -137.879683  -3.28  -2.25
iter:   5 03:46:44  -137.852034  -3.71  -2.87
iter:   6 03:48:09  -137.834104c -4.30  -2.89
iter:   7 03:49:37  -137.826767c -4.54  -3.12
iter:   8 03:51:03  -137.825762c -4.53  -3.23
iter:   9 03:52:29  -137.823997c -5.07  -3.36
iter:  10 03:53:47  -137.825307c -5.23  -3.46
iter:  11 03:55:00  -137.823466c -5.48  -3.54
iter:  12 03:56:28  -137.823910c -5.56  -3.68
iter:  13 03:57:41  -137.823907c -5.96  -3.80
iter:  14 03:58:53  -137.823706c -6.05  -3.89
iter:  15 04:00:06  -137.823506c -6.14  -4.00c
iter:  16 04:01:18  -137.823780c -6.48  -4.12c
iter:  17 04:02:21  -137.823271c -6.57  -4.14c
iter:  18 04:04:13  -137.823433c -6.83  -4.19c
iter:  19 04:05:32  -137.823360c -7.13  -4.43c
iter:  20 04:06:40  -137.823332c -7.25  -4.53c
iter:  21 04:07:47  -137.823334c -7.65c -4.56c

Converged after 21 iterations.

Dipole moment: (-153.281887, 0.153738, -0.013911) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.537214
Potential:      +43.303685
External:        +0.000000
XC:             +68.930430
Entropy (-ST):   -2.595738
Local:           -3.222367
--------------------------
Free energy:   -139.121203
Extrapolated:  -137.823334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44148    1.52882
  0   355     -0.41975    1.44612
  0   356     -0.40487    1.38459
  0   357     -0.36640    1.20994

  1   354     -0.37065    1.23014
  1   355     -0.35987    1.17853
  1   356     -0.34170    1.08936
  1   357     -0.32901    1.02612


Fermi level: -0.32378

No gap

Forces in eV/Ang:
  0 Pd    0.09701   -0.04056    0.06183
  1 Pd    0.05849   -0.09002    0.04773
  2 Au   -0.03966    0.04602   -0.04491
  3 Pd    0.00017    0.04412    0.05096
  4 Au   -0.01972    0.00619   -0.12767
  5 Au   -0.01462    0.00468   -0.12911
  6 Pd   -0.00544    0.05007    0.02918
  7 Pd   -0.06860    0.01438    0.07933
  8 Pd    0.04372    0.01234   -0.07616
  9 Pd   -0.00878    0.00259    0.01054
 10 Pd   -0.00026    0.00120   -0.06307
 11 Pd    0.01380    0.02258   -0.03347
 12 Pd   -0.05756    0.02723    0.08097
 13 Pd   -0.01992    0.02331    0.05429
 14 Pd    0.03703   -0.01733    0.01488
 15 Pd    0.03172   -0.03020    0.00909
 16 Au    0.04262    0.02146   -0.06269
 17 Au    0.01908   -0.01349   -0.01067
 18 Pd    0.01286    0.01730    0.09823
 19 Pd   -0.03904    0.00621    0.08482
 20 Pd    0.00138    0.00279   -0.04402
 21 Pd    0.05458   -0.00181    0.00551
 22 Pd   -0.03706    0.00080   -0.04900
 23 Au   -0.06485    0.06242    0.01078
 24 Au   -0.02193   -0.00284    0.04159
 25 Au   -0.00633    0.00938    0.03690
 26 Pd    0.00333   -0.02368    0.03678
 27 Pd   -0.04671    0.01321    0.02826
 28 Pd    0.00794   -0.02417   -0.08347
 29 Pd    0.02522    0.01734   -0.08661
 30 Au   -0.03838   -0.02438    0.03536
 31 Pd    0.03387   -0.00237   -0.03763
 32 Pd   -0.03840    0.01076    0.00904
 33 Pd    0.00135   -0.02734   -0.06215
 34 Pd    0.02156   -0.00069   -0.03452
 35 Pd   -0.03302   -0.02897   -0.00891
 36 Pd    0.00639   -0.00098    0.02546
 37 Pd    0.00201    0.01303    0.04399
 38 Pd    0.02428   -0.02916    0.00058
 39 Au   -0.00947    0.00406    0.05995
 40 Pd   -0.04351   -0.07929   -0.02649
 41 Pd    0.05553    0.03924   -0.10976
 42 Pd    0.01802   -0.02903    0.10696
 43 Pd   -0.00244    0.02303    0.08810
 44 Pd    0.04107   -0.06674    0.01586
 45 Pd    0.01654   -0.02371   -0.03714
 46 Au   -0.02975    0.03428   -0.01201
 47 Pd   -0.02367    0.02916   -0.05565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350736   -0.016244   10.049437    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118111    2.141018   10.068055    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.596477    4.030233   10.739193    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.755736    1.815532   10.847585    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.312691    3.693703   11.512680    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.455597    1.452389   11.508140    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968911    3.308655   12.488267    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193408    1.110668   12.486732    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686765    2.924497   13.298303    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910586    0.726684   13.278378    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380575    2.558411   14.074743    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.549647    0.350500   14.098143    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079711    2.208567   14.901487    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281000    0.008423   14.923268    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772962    1.858479   15.727290    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.548671    4.055692   15.725392    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.483189    1.434314   16.547993    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313003    3.669133   16.541601    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212128    1.077669   17.463817    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.021950    3.284079   17.430805    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913353    0.738483   18.183735    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668955    2.946731   18.184453    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548313    0.352336   18.945369    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.350575    2.573063   19.073867    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.831573    4.383861    9.998097    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.657656    6.616715    9.967685    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173529    8.428923   10.851647    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410579    6.254046   10.824215    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.810798    8.060747   11.580790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070127    5.906512   11.590262    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.555352    7.691723   12.482886    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733113    5.499787   12.486747    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.312369    7.311975   13.281879    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502068    5.111911   13.308876    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990033    6.957610   14.095335    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.202148    4.789395   14.085930    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647284    6.596337   14.945552    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857890    4.401791   14.924719    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.354831    6.243032   15.729350    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178743    8.433195   15.736726    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.122565    5.849562   16.548907    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892022    8.028458   16.546555    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785203    5.481906   17.439414    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580633    7.656839   17.444933    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.452353    5.147002   18.186776    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268746    7.329580   18.181414    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.189609    4.803450   19.046682    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973061    6.987843   18.918707    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:09:32  -138.446643  -2.24
iter:   2 04:10:43  -138.636523  -2.53  -2.34
iter:   3 04:11:57  -138.446752c -3.01  -2.38
iter:   4 04:13:13  -137.879106  -3.56  -2.37
iter:   5 04:14:29  -137.869413  -4.27  -3.01
iter:   6 04:16:15  -137.866037c -4.42  -3.12
iter:   7 04:18:08  -137.863122c -4.64  -3.22
iter:   8 04:19:34  -137.862410c -4.91  -3.38
iter:   9 04:20:49  -137.861855c -5.13  -3.48
iter:  10 04:22:09  -137.867903c -5.22  -3.62
iter:  11 04:23:26  -137.861949c -5.46  -3.40
iter:  12 04:24:41  -137.861987c -5.88  -3.82
iter:  13 04:25:47  -137.861861c -5.90  -3.90
iter:  14 04:26:53  -137.861760c -6.19  -4.07c
iter:  15 04:28:09  -137.861673c -6.40  -4.17c
iter:  16 04:29:21  -137.861658c -6.79  -4.22c
iter:  17 04:30:29  -137.861602c -6.81  -4.29c
iter:  18 04:31:48  -137.861842c -6.89  -4.35c
iter:  19 04:33:02  -137.861608c -7.26  -4.32c
iter:  20 04:34:10  -137.861669c -7.37  -4.47c
iter:  21 04:35:19  -137.861679c -7.57c -4.60c

Converged after 21 iterations.

Dipole moment: (-153.497834, 0.206096, -0.014449) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.444744
Potential:      +44.000419
External:        +0.000000
XC:             +69.086055
Entropy (-ST):   -2.585951
Local:           -3.210434
--------------------------
Free energy:   -139.154655
Extrapolated:  -137.861679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44432    1.51857
  0   355     -0.42542    1.44616
  0   356     -0.40945    1.38000
  0   357     -0.37361    1.21731

  1   354     -0.37695    1.23315
  1   355     -0.36532    1.17749
  1   356     -0.34900    1.09746
  1   357     -0.33265    1.01603


Fermi level: -0.32944

No gap

Forces in eV/Ang:
  0 Pd   -0.00118   -0.01692    0.01168
  1 Pd    0.00051   -0.01613   -0.00174
  2 Au   -0.01119    0.00508   -0.00912
  3 Pd    0.05255    0.03449    0.01832
  4 Au   -0.01141   -0.02980   -0.02934
  5 Au    0.02872    0.00247   -0.03699
  6 Pd   -0.04172    0.00305    0.04262
  7 Pd   -0.04505    0.01193    0.04474
  8 Pd    0.00814    0.02248   -0.01778
  9 Pd   -0.04773    0.03383    0.02899
 10 Pd   -0.00625    0.03053   -0.02750
 11 Pd    0.05948    0.05651   -0.06872
 12 Pd   -0.00631   -0.00118    0.07161
 13 Pd   -0.00262   -0.02778    0.04943
 14 Pd    0.03893    0.00667   -0.01626
 15 Pd    0.05219   -0.01925   -0.04144
 16 Au    0.03499    0.02736   -0.04493
 17 Au   -0.03141   -0.02080   -0.04243
 18 Pd   -0.02992    0.01755    0.04009
 19 Pd   -0.03421    0.00664    0.03921
 20 Pd   -0.01509    0.00819   -0.01390
 21 Pd    0.02306   -0.03901    0.01474
 22 Pd    0.01568    0.02846    0.01010
 23 Au   -0.02256    0.01181    0.00094
 24 Au   -0.00752   -0.00206   -0.00412
 25 Au    0.00186    0.02199    0.00983
 26 Pd    0.03420   -0.02371    0.02994
 27 Pd   -0.04277   -0.03365    0.02219
 28 Pd    0.06061    0.02181   -0.01224
 29 Pd   -0.01732   -0.04279   -0.00003
 30 Au   -0.01038    0.02654    0.05120
 31 Pd    0.03206   -0.00589    0.01633
 32 Pd   -0.06420    0.01853    0.02986
 33 Pd   -0.01407    0.01146   -0.02824
 34 Pd   -0.02490   -0.01895   -0.05554
 35 Pd   -0.05765   -0.04213   -0.03719
 36 Pd    0.06865   -0.05154    0.00285
 37 Pd    0.06110   -0.01659    0.01415
 38 Pd    0.00330   -0.04228   -0.02045
 39 Au   -0.01576   -0.00978    0.00736
 40 Pd   -0.03576   -0.00120   -0.04091
 41 Pd    0.01199    0.02780   -0.06773
 42 Pd   -0.00415    0.01654    0.01456
 43 Pd   -0.00864    0.03276    0.00957
 44 Pd    0.05284   -0.01255    0.01836
 45 Pd    0.00798   -0.00885   -0.00332
 46 Au   -0.02284   -0.00064    0.00544
 47 Pd   -0.02639    0.00855    0.01848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358821   -0.020821   10.056615    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123249    2.131798   10.074066    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.593805    4.033379   10.731703    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759285    1.820476   10.853194    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.312157    3.692336   11.496798    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457030    1.451675   11.491336    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963423    3.312125   12.496012    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185591    1.113897   12.496751    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690047    2.927015   13.293802    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905930    0.729707   13.283504    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379068    2.561042   14.065319    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.554274    0.356308   14.087037    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078078    2.209259   14.911881    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280457    0.006644   14.931718    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776269    1.860206   15.725352    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553564    4.053388   15.721437    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490515    1.438358   16.542605    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.311082    3.665115   16.539764    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209859    1.080243   17.478206    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019431    3.284297   17.442159    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913251    0.739980   18.180148    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672911    2.943160   18.185562    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546115    0.354925   18.940108    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.343617    2.577741   19.076337    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.827620    4.382768    9.999586    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.657065    6.620686    9.969007    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177222    8.425308   10.858072    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405234    6.251898   10.828049    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.815061    8.062092   11.572601    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068714    5.904716   11.583959    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.550720    7.694157   12.490562    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736397    5.499121   12.487341    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.306661    7.313242   13.286914    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501788    5.109887   13.303890    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988280    6.955855   14.088234    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196491    4.786059   14.078579    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653705    6.591152   14.949286    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863314    4.400540   14.929268    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.354343    6.238927   15.727067    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.177428    8.432338   15.738244    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.120632    5.846221   16.543061    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895634    8.029537   16.534221    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786247    5.481861   17.449398    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580993    7.658718   17.454086    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458468    5.143423   18.188772    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269259    7.327160   18.179147    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.185856    4.806664   19.048346    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969230    6.991807   18.911982    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:36:58  -138.008660  -2.76
iter:   2 04:38:06  -138.802900  -3.05  -2.69
iter:   3 04:39:13  -137.926820  -3.37  -2.28
iter:   4 04:40:21  -137.880696  -4.38  -2.88
iter:   5 04:41:25  -137.878996c -4.81  -3.33
iter:   6 04:42:18  -137.878368c -4.96  -3.42
iter:   7 04:43:14  -137.877111c -5.14  -3.52
iter:   8 04:44:12  -137.877359c -5.51  -3.64
iter:   9 04:45:10  -137.876801c -5.62  -3.73
iter:  10 04:46:03  -137.878047c -5.84  -3.85
iter:  11 04:47:00  -137.876996c -6.12  -3.77
iter:  12 04:48:17  -137.877090c -6.46  -4.02c
iter:  13 04:49:32  -137.876816c -6.50  -4.12c
iter:  14 04:50:41  -137.876991c -6.61  -4.19c
iter:  15 04:51:46  -137.876758c -6.88  -4.34c
iter:  16 04:52:57  -137.876868c -7.18  -4.53c
iter:  17 04:54:11  -137.876739c -7.41c -4.48c

Converged after 17 iterations.

Dipole moment: (-153.536589, 0.717763, -0.014594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.815108
Potential:      +44.266620
External:        +0.000000
XC:             +69.157223
Entropy (-ST):   -2.581592
Local:           -3.194678
--------------------------
Free energy:   -139.167535
Extrapolated:  -137.876739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44647    1.51608
  0   355     -0.42817    1.44586
  0   356     -0.41223    1.37980
  0   357     -0.37754    1.22258

  1   354     -0.37933    1.23106
  1   355     -0.36895    1.18136
  1   356     -0.35220    1.09931
  1   357     -0.33283    1.00279


Fermi level: -0.33227

No gap

Forces in eV/Ang:
  0 Pd    0.00043   -0.01491    0.00264
  1 Pd    0.00262   -0.01492    0.00131
  2 Au   -0.01051   -0.00237   -0.00701
  3 Pd    0.02088    0.01998    0.02038
  4 Au   -0.01092   -0.03220   -0.01431
  5 Au    0.02967    0.01906   -0.01978
  6 Pd   -0.01735   -0.01510    0.02245
  7 Pd   -0.00285   -0.00165    0.01754
  8 Pd   -0.01184    0.01009   -0.02526
  9 Pd   -0.02235    0.02093    0.00343
 10 Pd    0.00453    0.01636   -0.02320
 11 Pd    0.01484    0.03128   -0.03249
 12 Pd    0.00561   -0.00103    0.06039
 13 Pd    0.00267   -0.01704    0.04728
 14 Pd    0.03294    0.00398   -0.00285
 15 Pd    0.02365   -0.00994   -0.00554
 16 Au   -0.01561   -0.01033   -0.02574
 17 Au   -0.00190    0.01329   -0.02733
 18 Pd   -0.01512    0.00367    0.03244
 19 Pd   -0.01532    0.01711    0.01997
 20 Pd   -0.01149    0.00241   -0.01573
 21 Pd   -0.00539   -0.01511   -0.01251
 22 Pd    0.01246    0.01653   -0.00478
 23 Au   -0.00096   -0.00531    0.01448
 24 Au    0.00199   -0.00476    0.00361
 25 Au    0.00523    0.01207    0.00775
 26 Pd    0.02909   -0.01175    0.04894
 27 Pd   -0.02920   -0.01604    0.02391
 28 Pd    0.01832    0.01710    0.01234
 29 Pd   -0.01374   -0.01993    0.02021
 30 Au    0.01703    0.01145    0.01399
 31 Pd    0.00333   -0.00423    0.00910
 32 Pd   -0.03678    0.01326   -0.00068
 33 Pd   -0.01256    0.01690   -0.04284
 34 Pd   -0.00161   -0.00998   -0.05017
 35 Pd   -0.02456   -0.02753   -0.01574
 36 Pd    0.01735   -0.02559    0.00785
 37 Pd    0.02576   -0.00214    0.01549
 38 Pd    0.00675   -0.03658    0.00405
 39 Au   -0.00644   -0.00061    0.01438
 40 Pd   -0.01482   -0.00543   -0.03642
 41 Pd    0.01358    0.02477   -0.05003
 42 Pd    0.00194    0.00946   -0.00891
 43 Pd   -0.01197    0.01351   -0.00468
 44 Pd    0.01314    0.01122   -0.00245
 45 Pd    0.00270    0.00749   -0.00550
 46 Au   -0.00566   -0.00961   -0.00284
 47 Pd   -0.01431    0.00873    0.00486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369333   -0.026771   10.065947    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129928    2.119811   10.081881    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.590331    4.037468   10.721964    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763898    1.826904   10.860486    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.311463    3.690559   11.476151    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458893    1.450747   11.469487    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956288    3.316636   12.506081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175428    1.118095   12.509778    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694315    2.930289   13.287951    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899876    0.733638   13.290169    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377108    2.564462   14.053066    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560289    0.363858   14.072599    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075953    2.210159   14.925394    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279750    0.004330   14.942703    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780568    1.862453   15.722834    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559927    4.050391   15.716294    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500040    1.443615   16.535600    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308585    3.659890   16.537376    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206909    1.083589   17.496913    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016155    3.284581   17.456922    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913120    0.741926   18.175485    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678054    2.938517   18.187005    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543258    0.358291   18.933268    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.334571    2.583823   19.079548    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.822480    4.381346   10.001521    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656298    6.625850    9.970725    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182023    8.420608   10.866425    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398284    6.249106   10.833035    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.820602    8.063841   11.561953    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066877    5.902380   11.575765    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.544698    7.697322   12.500543    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740666    5.498255   12.488114    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299241    7.314888   13.293459    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501425    5.107256   13.297408    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986001    6.953573   14.079002    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189137    4.781721   14.069021    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662054    6.584411   14.954140    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870365    4.398913   14.935182    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.353708    6.233591   15.724098    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175719    8.431223   15.740218    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.118119    5.841877   16.535460    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900329    8.030940   16.518186    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787605    5.481803   17.462378    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581461    7.661162   17.465987    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466420    5.138769   18.191367    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269925    7.324015   18.176199    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180978    4.810841   19.050509    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964249    6.996961   18.903238    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:56:01  -138.052794  -2.53
iter:   2 04:57:12  -137.913110  -3.16  -2.64
iter:   3 04:58:26  -137.903981c -3.88  -3.00
iter:   4 04:59:39  -137.906491c -4.19  -3.02
iter:   5 05:00:53  -137.886158c -4.53  -2.96
iter:   6 05:02:07  -137.882857c -4.80  -3.26
iter:   7 05:03:21  -137.881706c -4.83  -3.38
iter:   8 05:04:35  -137.881441c -5.22  -3.53
iter:   9 05:05:48  -137.881564c -5.50  -3.64
iter:  10 05:06:53  -137.881949c -5.56  -3.73
iter:  11 05:08:01  -137.882315c -5.67  -3.56
iter:  12 05:09:09  -137.881246c -6.06  -3.78
iter:  13 05:10:17  -137.881272c -6.46  -3.93
iter:  14 05:11:26  -137.881148c -6.50  -4.01c
iter:  15 05:12:33  -137.881118c -6.54  -4.12c
iter:  16 05:13:38  -137.880864c -6.71  -4.20c
iter:  17 05:14:45  -137.881093c -6.93  -4.15c
iter:  18 05:15:53  -137.880903c -7.14  -4.28c
iter:  19 05:17:02  -137.880944c -7.06  -4.40c
iter:  20 05:18:10  -137.880945c -7.28  -4.53c
iter:  21 05:19:18  -137.880966c -7.57c -4.62c

Converged after 21 iterations.

Dipole moment: (-153.526364, 1.386554, -0.014965) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.861455
Potential:      +44.256637
External:        +0.000000
XC:             +69.218331
Entropy (-ST):   -2.575246
Local:           -3.206856
--------------------------
Free energy:   -139.168589
Extrapolated:  -137.880966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44931    1.51246
  0   355     -0.43167    1.44451
  0   356     -0.41602    1.37960
  0   357     -0.38315    1.23101

  1   354     -0.38255    1.22816
  1   355     -0.37426    1.18852
  1   356     -0.35702    1.10420
  1   357     -0.33335    0.98624


Fermi level: -0.33610

No gap

Forces in eV/Ang:
  0 Pd   -0.01597   -0.01258   -0.00611
  1 Pd    0.00353    0.00619    0.01188
  2 Au   -0.00118   -0.01740   -0.00984
  3 Pd   -0.01318   -0.00090    0.01370
  4 Au   -0.00906   -0.03577    0.00238
  5 Au    0.03769    0.03720   -0.00170
  6 Pd    0.01097   -0.03905   -0.00965
  7 Pd    0.04653   -0.01987   -0.01651
  8 Pd   -0.03811    0.00235   -0.01606
  9 Pd    0.00432    0.01216   -0.02340
 10 Pd    0.01717    0.00460    0.00829
 11 Pd   -0.02736    0.01033    0.01770
 12 Pd    0.01307   -0.00595    0.04439
 13 Pd    0.00888   -0.00582    0.04018
 14 Pd    0.02867   -0.00240    0.01251
 15 Pd    0.00558   -0.00483    0.02376
 16 Au   -0.07579   -0.05401   -0.00487
 17 Au    0.02838    0.05607   -0.01337
 18 Pd    0.00089   -0.01853    0.01511
 19 Pd    0.01001    0.02472   -0.00118
 20 Pd   -0.01284   -0.00339   -0.01609
 21 Pd   -0.04387    0.01565   -0.04187
 22 Pd    0.01471    0.00079   -0.01695
 23 Au    0.03297   -0.03051    0.03229
 24 Au    0.00726   -0.00392    0.00465
 25 Au    0.00407    0.00152   -0.00480
 26 Pd    0.02215   -0.00050    0.07113
 27 Pd   -0.00407   -0.00243    0.02202
 28 Pd   -0.02161    0.01266    0.04086
 29 Pd   -0.01387   -0.00306    0.04448
 30 Au    0.05482   -0.00816   -0.03108
 31 Pd   -0.02698   -0.00294   -0.00011
 32 Pd   -0.01701    0.00324   -0.03049
 33 Pd   -0.01405    0.03312   -0.04069
 34 Pd    0.01971   -0.00162   -0.04138
 35 Pd    0.00012   -0.01231    0.01690
 36 Pd   -0.02953    0.00586    0.00422
 37 Pd   -0.01359    0.01110    0.01160
 38 Pd    0.01674   -0.03129    0.02953
 39 Au    0.00072    0.00673    0.02827
 40 Pd    0.00092   -0.00113   -0.02329
 41 Pd    0.00930    0.02309   -0.01294
 42 Pd    0.01355    0.00230   -0.04271
 43 Pd   -0.00794   -0.01178   -0.02437
 44 Pd   -0.03551    0.04891   -0.02500
 45 Pd   -0.00912    0.02945   -0.00454
 46 Au    0.01861   -0.02130   -0.00906
 47 Pd   -0.00269    0.00705   -0.00925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366601   -0.027455   10.064548    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129413    2.121467   10.081772    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.590252    4.035895   10.722424    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763339    1.826927   10.861021    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.310305    3.687073   11.478619    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462669    1.453995   11.471703    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957201    3.313024   12.504785    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179302    1.116300   12.507698    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691061    2.930543   13.286570    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900030    0.734715   13.288365    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378500    2.564918   14.053991    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558470    0.364848   14.073851    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077437    2.209274   14.929049    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280665    0.003559   14.945852    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782947    1.862008   15.723877    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560861    4.049714   15.718460    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493770    1.439681   16.535874    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310267    3.664402   16.536982    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206234    1.082419   17.496662    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016496    3.286839   17.455742    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911829    0.741581   18.174502    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674470    2.939584   18.183563    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545220    0.358611   18.932944    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.338090    2.580906   19.081185    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.823737    4.381213   10.001784    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656789    6.625672    9.970676    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183995    8.420629   10.871818    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397701    6.248410   10.834714    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.819736    8.065061   11.566562    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065621    5.901356   11.580596    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.549421    7.696925   12.497362    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738810    5.497953   12.487736    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297635    7.315328   13.290972    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500030    5.110292   13.293654    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.987197    6.953568   14.075700    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189006    4.780557   14.070290    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659833    6.584914   14.954075    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869379    4.399678   14.935949    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355369    6.230986   15.726692    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175910    8.431659   15.742069    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.117879    5.842452   16.533669    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900422    8.032961   16.517667    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788411    5.482378   17.457433    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580629    7.660558   17.462622    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463816    5.142912   18.189264    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269205    7.326522   18.176204    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.182422    4.808283   19.049302    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964122    6.997130   18.903891    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:20:53  -137.912225  -3.55
iter:   2 05:21:55  -138.262455  -3.60  -3.00
iter:   3 05:22:52  -137.886824  -3.94  -2.46
iter:   4 05:23:49  -137.885702  -5.06  -3.38
iter:   5 05:24:39  -137.884489c -5.45  -3.58
iter:   6 05:26:09  -137.884591c -5.85  -3.72
iter:   7 05:27:22  -137.884586c -5.92  -3.82
iter:   8 05:28:39  -137.884878c -6.10  -3.95
iter:   9 05:29:48  -137.884598c -6.33  -4.03c
iter:  10 05:31:05  -137.884813c -6.66  -3.99
iter:  11 05:32:33  -137.884582c -6.78  -4.20c
iter:  12 05:34:08  -137.884647c -7.00  -4.30c
iter:  13 05:35:28  -137.884571c -7.41c -4.39c

Converged after 13 iterations.

Dipole moment: (-153.166899, 1.495373, -0.014411) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.084287
Potential:      +43.586956
External:        +0.000000
XC:             +69.116724
Entropy (-ST):   -2.576772
Local:           -3.215577
--------------------------
Free energy:   -139.172957
Extrapolated:  -137.884571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44860    1.51421
  0   355     -0.43014    1.44316
  0   356     -0.41533    1.38174
  0   357     -0.38207    1.23152

  1   354     -0.38156    1.22908
  1   355     -0.37310    1.18864
  1   356     -0.35540    1.10206
  1   357     -0.33237    0.98728


Fermi level: -0.33491

No gap

Forces in eV/Ang:
  0 Pd   -0.00006   -0.00226   -0.01617
  1 Pd    0.00181    0.00066   -0.00246
  2 Au   -0.00007   -0.00796   -0.01746
  3 Pd    0.00809   -0.01544   -0.00737
  4 Au    0.00526   -0.00232    0.00189
  5 Au    0.00678    0.00089    0.00705
  6 Pd   -0.00284   -0.00622    0.00380
  7 Pd    0.01846   -0.00750    0.01487
  8 Pd   -0.00411    0.01090    0.01517
  9 Pd    0.00710    0.00220    0.02037
 10 Pd    0.00940   -0.00740    0.03442
 11 Pd    0.01017   -0.00529   -0.01096
 12 Pd   -0.00439   -0.00638    0.00260
 13 Pd   -0.00274    0.00915   -0.01111
 14 Pd   -0.00927    0.00473   -0.01297
 15 Pd    0.01000   -0.00451   -0.01886
 16 Au    0.00287    0.01288   -0.00457
 17 Au   -0.01323   -0.01448   -0.00021
 18 Pd   -0.01580    0.00865   -0.00603
 19 Pd    0.01069    0.00909   -0.00471
 20 Pd    0.00420   -0.00132    0.00036
 21 Pd    0.00360    0.01513   -0.00806
 22 Pd   -0.00144   -0.00166   -0.00175
 23 Au    0.00594   -0.00818   -0.00446
 24 Au   -0.00577    0.00734    0.00028
 25 Au   -0.01165    0.00144   -0.00814
 26 Pd   -0.00353    0.00121    0.01128
 27 Pd    0.02172   -0.01527   -0.00965
 28 Pd    0.01522    0.00891    0.01734
 29 Pd   -0.00773   -0.01783    0.01504
 30 Au   -0.00452    0.01654    0.01237
 31 Pd   -0.00942    0.00273   -0.00113
 32 Pd    0.00426   -0.00590    0.02607
 33 Pd   -0.01513    0.00064    0.01414
 34 Pd    0.00100    0.00524    0.00349
 35 Pd    0.00400   -0.00693    0.00121
 36 Pd   -0.00859    0.00886   -0.03454
 37 Pd   -0.00834    0.00183   -0.01712
 38 Pd    0.00450    0.00149   -0.01617
 39 Au    0.00629   -0.00707   -0.01331
 40 Pd    0.01577    0.02748   -0.00122
 41 Pd   -0.02252   -0.01775    0.00987
 42 Pd   -0.00554    0.00832   -0.02759
 43 Pd   -0.00629   -0.00866   -0.01707
 44 Pd   -0.01487   -0.00340    0.00191
 45 Pd    0.00510   -0.00053    0.00879
 46 Au    0.01012   -0.00196   -0.00775
 47 Pd    0.00009    0.00151   -0.02317

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.881    38.880   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    140.329   140.329   1.2% |
Hamiltonian:                                20.037     0.120   0.0% |
 Atomic:                                     2.455     0.989   0.0% |
  XC Correction:                             1.465     1.465   0.0% |
 Calculate atomic Hamiltonians:             11.381    11.381   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 6.014     6.014   0.1% |
LCAO initialization:                        84.205     0.316   0.0% |
 LCAO eigensolver:                           6.163     0.001   0.0% |
  Calculate projections:                     0.038     0.038   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                 0.255     0.255   0.0% |
  Orbital Layouts:                           0.418     0.418   0.0% |
  Potential matrix:                          5.398     5.398   0.0% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              76.455    76.455   0.7% |
 Set positions (LCAO WFS):                   1.272     0.309   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.667     0.667   0.0% |
  ST tci:                                    0.235     0.235   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.538     0.538   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               11185.822   712.945   6.2% |-|
 Davidson:                                9059.375  1732.476  15.0% |-----|
  Apply H:                                 882.047   866.086   7.5% |--|
   HMM T:                                   15.961    15.961   0.1% |
  Subspace diag:                          1581.564     0.042   0.0% |
   calc_h_matrix:                         1154.246   268.032   2.3% ||
    Apply H:                               886.214   869.201   7.5% |--|
     HMM T:                                 17.013    17.013   0.1% |
   diagonalize:                             37.808    37.808   0.3% |
   rotate_psi:                             389.468   389.468   3.4% ||
  calc. matrices:                         3318.496  1573.523  13.7% |----|
   Apply H:                               1744.973  1712.936  14.9% |-----|
    HMM T:                                  32.037    32.037   0.3% |
  diagonalize:                             857.211   857.211   7.4% |--|
  rotate_psi:                              687.581   687.581   6.0% |-|
 Density:                                  879.261     0.008   0.0% |
  Atomic density matrices:                   3.231     3.231   0.0% |
  Mix:                                     342.738   342.738   3.0% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          533.154   533.147   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              502.295     2.389   0.0% |
  Atomic:                                   80.650    47.007   0.4% |
   XC Correction:                           33.643    33.643   0.3% |
  Calculate atomic Hamiltonians:           276.551   276.551   2.4% ||
  Communicate:                               0.408     0.408   0.0% |
  Poisson:                                   1.235     1.235   0.0% |
  XC 3D grid:                              141.063   141.063   1.2% |
 Orthonormalize:                            31.946     0.003   0.0% |
  calc_s_matrix:                             5.659     5.659   0.0% |
  inverse-cholesky:                          0.451     0.451   0.0% |
  projections:                              17.908    17.908   0.2% |
  rotate_psi_s:                              7.924     7.924   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      50.330    50.330   0.4% |
-------------------------------------------------------------------
Total:                                             11520.186 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 05:35:52 2023
