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

User:   lacmarco@node245.cluster
Date:   Thu Mar 23 05:57:59 2023
Arch:   x86_64
Pid:    60319
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: 222.51 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    Au                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd            AAu                
          Pd             Pd             Au        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Au             Pd             Pd          
                PAu    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 Pd     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 Pd     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 Au     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 Au     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 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     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 Pd     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 Pd    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 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     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 Au     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 06:01:48  -177.112252
iter:   2 06:03:08  -166.492497  -1.32  -1.20
iter:   3 06:04:27  -187.243666  -1.36  -1.26
iter:   4 06:05:46  -156.306084  -1.40  -1.20
iter:   5 06:07:06  -145.845424  -0.73  -1.36
iter:   6 06:08:28  -141.647098  -1.81  -1.70
iter:   7 06:09:49  -140.370445  -2.21  -1.78
iter:   8 06:11:09  -138.868092  -2.10  -1.83
iter:   9 06:12:30  -137.991616  -2.48  -1.93
iter:  10 06:13:51  -137.451619  -2.56  -2.00
iter:  11 06:15:11  -137.285425  -2.77  -2.10
iter:  12 06:16:33  -137.241483c -3.19  -2.18
iter:  13 06:17:54  -137.037975c -3.08  -2.25
iter:  14 06:19:13  -136.960815c -3.20  -2.40
iter:  15 06:20:34  -136.927608c -3.53  -2.60
iter:  16 06:21:54  -136.924985c -4.03  -2.78
iter:  17 06:23:14  -136.910434c -4.08  -2.78
iter:  18 06:24:36  -136.901019c -4.20  -2.94
iter:  19 06:25:57  -136.903810c -4.53  -3.01
iter:  20 06:27:16  -136.899912c -5.06  -3.03
iter:  21 06:28:38  -136.900931c -5.07  -3.08
iter:  22 06:30:01  -136.900050c -4.71  -3.14
iter:  23 06:31:23  -136.899580c -5.40  -3.29
iter:  24 06:32:45  -136.901430c -5.34  -3.39
iter:  25 06:34:08  -136.899782c -5.22  -3.40
iter:  26 06:35:30  -136.899299c -6.18  -3.75
iter:  27 06:36:52  -136.899200c -5.82  -3.83
iter:  28 06:38:14  -136.898764c -5.97  -4.00
iter:  29 06:39:38  -136.898919c -6.70  -4.12c
iter:  30 06:41:04  -136.898862c -6.92  -4.29c
iter:  31 06:42:28  -136.898929c -7.17  -4.39c
iter:  32 06:43:52  -136.898921c -7.87c -4.48c

Converged after 32 iterations.

Dipole moment: (-157.985373, -0.994024, -0.048362) |e|*Ang

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

Kinetic:       -222.215321
Potential:      +25.162972
External:        +0.000000
XC:             +64.653124
Entropy (-ST):   -2.531319
Local:           -3.234038
--------------------------
Free energy:   -138.164580
Extrapolated:  -136.898921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41394    1.54747
  0   355     -0.40595    1.51889
  0   356     -0.39654    1.48368
  0   357     -0.35555    1.31206

  1   354     -0.34220    1.25060
  1   355     -0.33056    1.19535
  1   356     -0.31573    1.12308
  1   357     -0.29592    1.02465


Fermi level: -0.29099

No gap

Forces in eV/Ang:
  0 Pd    0.23116   -0.04741    0.23119
  1 Pd    0.01207   -0.12832    0.39030
  2 Pd    0.04885   -0.00206   -0.03580
  3 Pd   -0.05376   -0.04243   -0.06443
  4 Pd    0.13540    0.05368   -0.30945
  5 Au   -0.01844    0.31214   -0.92099
  6 Pd   -0.22385    0.02722   -0.10921
  7 Pd    0.07629    0.15783   -0.08599
  8 Pd   -0.00140    0.12312    0.01149
  9 Au   -0.29562    0.18690   -0.15707
 10 Pd    0.23904    0.06586    0.28536
 11 Au    0.14506    0.15616    0.48414
 12 Pd   -0.23339   -0.04725    0.02517
 13 Pd    0.13164    0.21000    0.14924
 14 Pd   -0.05649    0.05685    0.29703
 15 Pd   -0.04039   -0.16016    0.19972
 16 Pd    0.09656    0.03130    0.21944
 17 Pd    0.00399   -0.31709    0.03030
 18 Pd    0.03081   -0.01454    0.21326
 19 Pd    0.09094   -0.21610    0.27982
 20 Pd   -0.03760    0.14133   -0.18401
 21 Pd    0.06791   -0.05637   -0.12419
 22 Pd    0.00153    0.13588   -0.44656
 23 Pd   -0.09307   -0.02379   -0.44991
 24 Au    0.02357   -0.01035   -0.02282
 25 Pd    0.06036   -0.06690    0.24512
 26 Pd   -0.06749   -0.00257   -0.03283
 27 Pd    0.13290    0.01113   -0.07575
 28 Pd   -0.21207   -0.10785   -0.67731
 29 Pd   -0.19136    0.06520   -0.35940
 30 Au    0.11373   -0.05983   -0.29970
 31 Pd   -0.11705   -0.02454   -0.24127
 32 Pd    0.09392    0.01754   -0.13029
 33 Au    0.06457   -0.29919   -0.14646
 34 Au   -0.15936   -0.19555    0.03375
 35 Pd   -0.00775   -0.21740   -0.04012
 36 Pd    0.02212   -0.01585    0.26389
 37 Au    0.05772   -0.19419    0.03798
 38 Au    0.00415    0.12315    0.21812
 39 Pd   -0.13185    0.22449    0.24097
 40 Pd    0.06806   -0.04967    0.07782
 41 Pd    0.15124    0.07785    0.26904
 42 Pd    0.22365   -0.07346    0.32784
 43 Pd   -0.03031    0.06783    0.32204
 44 Pd   -0.19555   -0.05833   -0.02750
 45 Pd   -0.15310    0.22398   -0.05659
 46 Au   -0.07627   -0.13465    0.10407
 47 Au    0.07424    0.09274    0.05606

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304001   -0.004741   10.023119    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077279    2.185813   10.039030    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592991    4.030644   10.815807    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787544    1.827962   10.812943    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294426    3.669776   11.607828    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483856    1.496978   11.546675    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951281    3.300689   12.447239    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186108    1.115105   12.449561    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690373    2.943839   13.278696    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865765    0.751572   13.261839    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407197    2.571672   14.125469    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602613    0.382057   14.145348    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052733    2.193920   14.918837    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294050    0.021000   14.931244    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787272    1.837889   15.765410    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584067    4.014833   15.755679    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495356    1.468894   16.577037    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281285    3.632699   16.558123    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181560    1.097869   17.395805    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982760    3.276358   17.402461    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891567    0.747015   18.175465    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697305    2.925889   18.181447    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588260    0.380029   18.968596    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373985    2.562707   18.968262    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873615    4.396255    9.997718    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672481    6.589245   10.024512    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171730    8.427882   10.816103    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396583    6.230608   10.811812    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850051    8.050914   11.571042    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056936    5.869574   11.602833    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.575411    7.689274   12.428190    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757146    5.494159   12.434032    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290278    7.330571   13.264518    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.492157    5.100253   13.262900    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.957729    6.942821   14.100308    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177704    4.741991   14.092921    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668656    6.594350   14.942709    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877031    4.377871   14.920118    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383708    6.241809   15.757518    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165294    8.450588   15.759803    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082878    5.858086   16.562875    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886382    8.069483   16.581997    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791216    5.489267   17.407264    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561006    7.702041   17.406684    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466145    5.124339   18.191116    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265576    7.351215   18.188207    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.170852    4.750266   19.023660    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.981090    6.971650   19.018859    ( 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 06:45:52  -148.262832  -1.34
iter:   2 06:47:14  -189.316938  -1.09  -1.75
iter:   3 06:48:36  -141.682048  -1.62  -1.40
iter:   4 06:50:00  -138.598506  -2.24  -2.03
iter:   5 06:51:22  -137.712780  -2.79  -2.23
iter:   6 06:52:45  -137.493125  -3.44  -2.38
iter:   7 06:54:08  -137.369695c -2.97  -2.48
iter:   8 06:55:31  -137.256600c -3.89  -2.55
iter:   9 06:56:54  -137.221232c -3.65  -2.74
iter:  10 06:58:19  -137.214942c -3.98  -2.88
iter:  11 06:59:43  -137.210363c -4.48  -3.00
iter:  12 07:01:06  -137.207214c -4.73  -3.08
iter:  13 07:02:28  -137.205623c -4.62  -3.20
iter:  14 07:03:52  -137.206403c -4.96  -3.34
iter:  15 07:05:16  -137.206344c -5.41  -3.40
iter:  16 07:06:42  -137.205409c -5.31  -3.52
iter:  17 07:08:05  -137.205351c -5.27  -3.58
iter:  18 07:09:28  -137.204818c -5.85  -3.72
iter:  19 07:10:51  -137.204730c -5.88  -3.80
iter:  20 07:12:16  -137.204650c -6.19  -3.87
iter:  21 07:13:42  -137.204352c -6.25  -3.94
iter:  22 07:15:07  -137.204558c -6.67  -4.00c
iter:  23 07:16:31  -137.204430c -6.81  -4.07c
iter:  24 07:17:56  -137.204423c -6.70  -4.15c
iter:  25 07:19:21  -137.204557c -6.59  -4.24c
iter:  26 07:20:45  -137.204529c -7.02  -4.49c
iter:  27 07:22:09  -137.204561c -7.23  -4.56c
iter:  28 07:23:35  -137.204516c -7.31  -4.73c
iter:  29 07:24:59  -137.204545c -7.65c -4.79c

Converged after 29 iterations.

Dipole moment: (-155.696483, -1.288458, -0.040168) |e|*Ang

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

Kinetic:       -229.450038
Potential:      +31.243870
External:        +0.000000
XC:             +65.527375
Entropy (-ST):   -2.533117
Local:           -3.259194
--------------------------
Free energy:   -138.471103
Extrapolated:  -137.204545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42048    1.54656
  0   355     -0.41016    1.50938
  0   356     -0.40330    1.48351
  0   357     -0.35837    1.29401

  1   354     -0.34679    1.24022
  1   355     -0.33294    1.17400
  1   356     -0.31912    1.10626
  1   357     -0.30342    1.02816


Fermi level: -0.29778

No gap

Forces in eV/Ang:
  0 Pd    0.18139   -0.03929    0.03776
  1 Pd    0.03139   -0.06884    0.13482
  2 Pd    0.00349    0.05043   -0.11685
  3 Pd   -0.02136    0.00229   -0.05505
  4 Pd    0.01791    0.05068   -0.22550
  5 Au   -0.04192    0.00657   -0.31110
  6 Pd   -0.05260    0.14022   -0.00541
  7 Pd   -0.21138    0.05251    0.05075
  8 Pd    0.03661   -0.11429   -0.01314
  9 Au    0.16460   -0.00966    0.08020
 10 Pd   -0.01371   -0.05954   -0.07607
 11 Au   -0.00891    0.02106   -0.19535
 12 Pd    0.01172    0.01241    0.07254
 13 Pd    0.03160   -0.01152    0.00102
 14 Pd   -0.06195   -0.03276   -0.00015
 15 Pd    0.03888   -0.01642    0.01809
 16 Pd    0.09009   -0.02076    0.02565
 17 Pd    0.08061    0.00270    0.04197
 18 Pd    0.01856   -0.01091    0.22196
 19 Pd    0.00791   -0.02554    0.19143
 20 Pd   -0.03257    0.02761    0.02802
 21 Pd   -0.00784   -0.00331    0.03894
 22 Pd   -0.01422    0.10250   -0.13551
 23 Pd   -0.04689   -0.00613   -0.16737
 24 Au   -0.00094   -0.03716   -0.07126
 25 Pd    0.06148   -0.07644    0.03062
 26 Pd   -0.00612   -0.03208   -0.08958
 27 Pd    0.08653   -0.05668   -0.10332
 28 Pd   -0.06893    0.05563   -0.18987
 29 Pd   -0.07656    0.02870   -0.23666
 30 Au   -0.13893    0.14601    0.17899
 31 Pd   -0.10169    0.04697    0.02890
 32 Pd   -0.03257   -0.05304    0.04498
 33 Au    0.02897   -0.00746    0.06898
 34 Au    0.02179    0.09839   -0.04733
 35 Pd   -0.02280   -0.02659    0.01305
 36 Pd    0.03854   -0.02452    0.01849
 37 Au   -0.00180   -0.05794    0.06845
 38 Au    0.01111   -0.03698   -0.04091
 39 Pd    0.04489    0.06999    0.01135
 40 Pd    0.06203   -0.07785    0.09924
 41 Pd    0.00377   -0.07417    0.03576
 42 Pd    0.03108   -0.04996    0.20761
 43 Pd    0.02344    0.02736    0.23429
 44 Pd   -0.02635   -0.00204    0.03376
 45 Pd   -0.02564    0.05483    0.08420
 46 Au   -0.06672   -0.00004   -0.00719
 47 Au   -0.04561    0.03379    0.03346

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331708   -0.010680   10.033275    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081404    2.174325   10.064862    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594589    4.036757   10.800669    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783645    1.827224   10.804671    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299861    3.677257   11.572854    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.478291    1.505263   11.486581    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939487    3.318477   12.443961    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162105    1.125305   12.453702    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694813    2.932824   13.277365    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.878794    0.754872   13.267875    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411251    2.565975   14.123013    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.605002    0.388374   14.133081    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048571    2.194304   14.928304    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301067    0.024626   14.934946    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778347    1.835248   15.772511    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587851    4.008988   15.762676    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508679    1.467107   16.585432    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291232    3.625428   16.563979    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184567    1.096187   17.428041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985906    3.268056   17.432562    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886686    0.753777   18.174479    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697974    2.924133   18.183228    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586559    0.395811   18.941333    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366024    2.561387   18.937025    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.874065    4.391466    9.988463    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681441    6.578301   10.034130    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169364    8.423900   10.804370    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410343    6.223948   10.797370    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836545    8.055127   11.531604    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042994    5.874644   11.565298    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.561160    7.705682   12.442878    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741914    5.499310   12.431781    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288549    7.324510   13.266891    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.497245    5.092170   13.267819    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.956572    6.950158   14.095332    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174733    4.733531   14.093554    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673897    6.590973   14.951294    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878194    4.366136   14.929393    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.385166    6.240243   15.757748    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167619    8.464522   15.766967    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092089    5.847381   16.576868    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890468    8.062286   16.592816    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800375    5.481400   17.440493    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563144    7.707010   17.443035    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458238    5.122691   18.194582    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258774    7.363284   18.197140    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.160870    4.747033   19.025276    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.977295    6.978003   19.024292    ( 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 07:27:00  -141.129224  -1.81
iter:   2 07:28:24  -156.968351  -1.56  -1.96
iter:   3 07:29:48  -139.309786  -2.00  -1.66
iter:   4 07:31:13  -137.700621  -2.77  -2.18
iter:   5 07:32:36  -137.399427  -3.27  -2.51
iter:   6 07:34:00  -137.354375c -3.97  -2.70
iter:   7 07:35:24  -137.321048c -3.85  -2.83
iter:   8 07:36:46  -137.313875c -4.47  -2.97
iter:   9 07:38:08  -137.310932c -4.31  -3.06
iter:  10 07:39:31  -137.307887c -4.86  -3.16
iter:  11 07:40:54  -137.306672c -5.14  -3.25
iter:  12 07:42:17  -137.304609c -4.92  -3.35
iter:  13 07:43:41  -137.307295c -5.36  -3.51
iter:  14 07:45:05  -137.304645c -5.47  -3.52
iter:  15 07:46:26  -137.304132c -5.95  -3.59
iter:  16 07:47:48  -137.304410c -5.67  -3.76
iter:  17 07:49:11  -137.304119c -6.15  -3.79
iter:  18 07:50:33  -137.304048c -6.35  -4.05c
iter:  19 07:51:56  -137.304262c -6.42  -4.18c
iter:  20 07:53:18  -137.303989c -6.86  -4.19c
iter:  21 07:54:41  -137.304129c -6.95  -4.22c
iter:  22 07:56:03  -137.304135c -7.20  -4.37c
iter:  23 07:57:26  -137.304120c -7.20  -4.46c
iter:  24 07:58:49  -137.304141c -7.36  -4.55c
iter:  25 08:00:12  -137.304186c -7.66c -4.55c

Converged after 25 iterations.

Dipole moment: (-155.528303, -0.903525, -0.034380) |e|*Ang

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

Kinetic:       -234.092030
Potential:      +34.989803
External:        +0.000000
XC:             +66.320417
Entropy (-ST):   -2.522410
Local:           -3.261171
--------------------------
Free energy:   -138.565391
Extrapolated:  -137.304186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42636    1.53762
  0   355     -0.41637    1.50115
  0   356     -0.40922    1.47394
  0   357     -0.36534    1.28737

  1   354     -0.35593    1.24364
  1   355     -0.33822    1.15875
  1   356     -0.32253    1.08149
  1   357     -0.31079    1.02297


Fermi level: -0.30620

No gap

Forces in eV/Ang:
  0 Pd    0.08141   -0.08395    0.00786
  1 Pd    0.04296   -0.03873    0.01663
  2 Pd   -0.02033    0.05832   -0.03327
  3 Pd   -0.03040    0.03544   -0.02414
  4 Pd   -0.07046    0.04003   -0.11289
  5 Au   -0.02313   -0.02215   -0.16906
  6 Pd    0.02424    0.04041    0.05862
  7 Pd   -0.02590    0.00650    0.10571
  8 Pd    0.02831    0.00369   -0.06430
  9 Au   -0.04715    0.00526   -0.04442
 10 Pd   -0.05723   -0.02849   -0.10789
 11 Au   -0.00067   -0.01424   -0.08599
 12 Pd    0.04950    0.00010    0.04217
 13 Pd   -0.00623   -0.04831    0.07376
 14 Pd    0.05533   -0.03830   -0.01887
 15 Pd    0.02848   -0.01648   -0.01886
 16 Pd    0.01196   -0.06804   -0.20652
 17 Pd    0.06421    0.06848   -0.03864
 18 Pd    0.02380   -0.01784    0.11122
 19 Pd   -0.00498    0.03634    0.11194
 20 Pd   -0.00275   -0.03562    0.09280
 21 Pd   -0.04000    0.01552    0.03550
 22 Pd   -0.05559    0.04782    0.04248
 23 Pd   -0.01738    0.03221    0.03620
 24 Au    0.00409   -0.02602   -0.05047
 25 Pd    0.07558   -0.02130    0.03260
 26 Pd    0.01848    0.00111    0.02700
 27 Pd   -0.05823   -0.00330   -0.00171
 28 Pd   -0.01362    0.02751   -0.08950
 29 Pd    0.01962    0.02744   -0.09599
 30 Au   -0.06588   -0.00361    0.05443
 31 Pd   -0.02660    0.01797    0.06080
 32 Pd   -0.02515    0.01347   -0.01168
 33 Au   -0.05293    0.03795   -0.05738
 34 Au    0.02238   -0.01036   -0.02346
 35 Pd    0.03337    0.04626   -0.00756
 36 Pd   -0.02190   -0.01270    0.05008
 37 Au    0.00250    0.05531    0.06130
 38 Au    0.04806   -0.00079    0.04489
 39 Pd    0.02467   -0.06612   -0.00202
 40 Pd    0.03360   -0.01432    0.01634
 41 Pd    0.00916   -0.07321   -0.10539
 42 Pd   -0.02977   -0.01111    0.08543
 43 Pd    0.04505   -0.03479    0.08433
 44 Pd    0.04719    0.03624    0.02477
 45 Pd    0.02376   -0.03889    0.04992
 46 Au   -0.05497    0.05307    0.01047
 47 Au   -0.06749    0.02386    0.03731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355313   -0.024717   10.040315    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088884    2.163564   10.080473    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592895    4.046933   10.790130    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777562    1.831348   10.797689    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.293633    3.685990   11.541524    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472893    1.508289   11.432500    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936242    3.330902   12.449642    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150266    1.131496   12.468766    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700304    2.930317   13.268270    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.874576    0.758564   13.262679    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407257    2.560585   14.110141    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.607159    0.390279   14.121322    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051531    2.194022   14.937812    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304092    0.021407   14.947708    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781945    1.829599   15.775395    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592755    4.003068   15.764618    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516215    1.457518   16.562692    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303705    3.629007   16.561238    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189206    1.093005   17.457220    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987263    3.267837   17.461652    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884125    0.752820   18.184954    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693446    2.925047   18.187549    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578411    0.409492   18.932657    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359807    2.565026   18.925971    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875008    4.386044    9.977934    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695605    6.570673   10.044443    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170346    8.422526   10.803296    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.408884    6.221095   10.790992    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.827641    8.059434   11.498338    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038616    5.880873   11.534824    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.547932    7.710821   12.452993    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.731487    5.503455   12.436917    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285368    7.324212   13.264995    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.492600    5.091477   13.260546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.957684    6.949703   14.090597    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178055    4.734582   14.092397    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673114    6.587836   14.963758    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.879508    4.367394   14.941535    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.392256    6.240690   15.765936    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170608    8.462914   15.771633    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100739    5.840948   16.585074    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894653    8.050391   16.585134    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801877    5.476251   17.467621    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569763    7.704806   17.471136    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459826    5.126432   18.198984    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258003    7.364652   18.206735    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.148961    4.751745   19.028268    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.967423    6.984487   19.031908    ( 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 08:02:15  -138.803824  -2.06
iter:   2 08:03:39  -137.959872  -2.25  -2.15
iter:   3 08:05:02  -137.404277  -3.18  -2.44
iter:   4 08:06:25  -137.493061  -3.72  -2.82
iter:   5 08:07:49  -137.380378c -3.98  -2.64
iter:   6 08:09:13  -137.362132c -4.21  -2.94
iter:   7 08:10:38  -137.359950c -4.53  -3.18
iter:   8 08:12:02  -137.357956c -4.74  -3.27
iter:   9 08:13:25  -137.358002c -5.15  -3.37
iter:  10 08:14:50  -137.356857c -5.00  -3.47
iter:  11 08:16:15  -137.357809c -5.46  -3.70
iter:  12 08:17:39  -137.357164c -5.71  -3.66
iter:  13 08:19:05  -137.356710c -6.03  -3.68
iter:  14 08:20:30  -137.356389c -5.89  -3.90
iter:  15 08:21:54  -137.356510c -6.03  -4.10c
iter:  16 08:23:17  -137.356383c -6.67  -4.23c
iter:  17 08:24:42  -137.356478c -6.77  -4.28c
iter:  18 08:26:06  -137.356408c -6.91  -4.37c
iter:  19 08:27:30  -137.356508c -7.06  -4.27c
iter:  20 08:28:55  -137.356442c -7.35  -4.44c
iter:  21 08:30:22  -137.356474c -7.52c -4.63c

Converged after 21 iterations.

Dipole moment: (-154.658102, -0.046628, -0.031516) |e|*Ang

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

Kinetic:       -238.524032
Potential:      +38.620096
External:        +0.000000
XC:             +67.060746
Entropy (-ST):   -2.510697
Local:           -3.257935
--------------------------
Free energy:   -138.611823
Extrapolated:  -137.356474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43378    1.53075
  0   355     -0.42379    1.49393
  0   356     -0.41547    1.46180
  0   357     -0.37317    1.28042

  1   354     -0.36679    1.25074
  1   355     -0.34588    1.15055
  1   356     -0.32751    1.05978
  1   357     -0.31812    1.01285


Fermi level: -0.31555

No gap

Forces in eV/Ang:
  0 Pd    0.00728   -0.05671    0.01195
  1 Pd    0.00777   -0.01215   -0.00971
  2 Pd   -0.03854    0.00349   -0.01564
  3 Pd   -0.00685    0.04010   -0.00965
  4 Pd   -0.03742   -0.00275   -0.02372
  5 Au    0.02092   -0.04954   -0.07100
  6 Pd    0.01478    0.00988    0.03632
  7 Pd   -0.00872   -0.00505    0.04181
  8 Pd   -0.01476    0.01888   -0.05429
  9 Au   -0.02827   -0.00833   -0.02215
 10 Pd   -0.01124    0.04062   -0.09820
 11 Au   -0.05660   -0.04088   -0.11137
 12 Pd    0.03802   -0.00199    0.05676
 13 Pd   -0.00071   -0.05228    0.06212
 14 Pd    0.03494   -0.01607   -0.01491
 15 Pd    0.02772    0.01095   -0.01695
 16 Pd    0.00591   -0.02034   -0.06407
 17 Pd    0.00729    0.00947   -0.04428
 18 Pd    0.00356    0.00716    0.03060
 19 Pd    0.00002    0.01962    0.04118
 20 Pd    0.01689   -0.03745    0.05529
 21 Pd   -0.00106    0.00796    0.00144
 22 Pd   -0.03991    0.01158    0.02182
 23 Pd   -0.02885    0.01999    0.02534
 24 Au    0.00522    0.00428   -0.00362
 25 Pd    0.02702    0.01840    0.00106
 26 Pd    0.02151    0.00238    0.04376
 27 Pd   -0.05262    0.02219    0.02982
 28 Pd    0.02938    0.01087   -0.00964
 29 Pd    0.04402   -0.00170   -0.00979
 30 Au   -0.01187   -0.00363    0.00522
 31 Pd   -0.00766   -0.00058    0.02134
 32 Pd   -0.02141    0.00205   -0.01238
 33 Au   -0.01327    0.05630   -0.00147
 34 Au   -0.01337    0.01408   -0.05618
 35 Pd   -0.01774    0.04291   -0.04898
 36 Pd    0.01738   -0.01504    0.05110
 37 Au    0.03455    0.00747    0.06302
 38 Au    0.01094   -0.02064   -0.00572
 39 Pd    0.03037   -0.06021    0.00004
 40 Pd    0.01644    0.02140   -0.00147
 41 Pd    0.00599   -0.03186   -0.03070
 42 Pd   -0.02637    0.01315    0.03337
 43 Pd    0.00180   -0.02172    0.02572
 44 Pd    0.02800    0.01371    0.01384
 45 Pd    0.03664   -0.04258    0.04627
 46 Au   -0.02847    0.04964    0.03424
 47 Au   -0.03251    0.02582    0.01912

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368597   -0.038696   10.046706    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092984    2.156235   10.089111    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586913    4.051427   10.782148    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773889    1.838450   10.792614    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287393    3.689525   11.522001    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.473572    1.504090   11.392694    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934866    3.338932   12.455980    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142059    1.134742   12.479967    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700348    2.931284   13.257071    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.869779    0.759631   13.258019    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405903    2.564603   14.091996    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600062    0.386156   14.100794    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056690    2.193503   14.950892    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306472    0.013810   14.962202    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786803    1.825272   15.776226    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598885    4.001456   15.764451    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521774    1.451387   16.548212    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310073    3.629168   16.554635    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191716    1.092840   17.476360    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988509    3.268665   17.482330    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885061    0.748376   18.195684    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692301    2.926052   18.188838    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569603    0.418285   18.927509    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351949    2.568886   18.920038    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876251    4.384315    9.972741    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705579    6.569293   10.050117    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173312    8.421867   10.807779    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.402989    6.222681   10.791173    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.826598    8.062599   11.478256    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041187    5.883501   11.517105    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.540453    7.714046   12.457850    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.724426    5.505287   12.440425    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281245    7.323590   13.262371    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.490203    5.097493   13.258310    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.955158    6.952061   14.079947    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175847    4.739332   14.084477    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676427    6.584017   14.977668    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.885603    4.366368   14.956384    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.396291    6.237909   15.768406    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175987    8.456200   15.775075    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107509    5.840489   16.589729    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898041    8.041170   16.580836    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800556    5.475245   17.487180    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572221    7.701837   17.490261    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.462620    5.129171   18.202837    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.261753    7.361247   18.217825    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.139222    4.759741   19.035072    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.959207    6.991714   19.038162    ( 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 08:32:24  -138.315006  -2.31
iter:   2 08:33:47  -140.731920  -2.32  -2.25
iter:   3 08:35:09  -138.639870  -2.58  -2.05
iter:   4 08:36:34  -137.431906  -3.39  -2.22
iter:   5 08:37:59  -137.388713  -4.03  -2.92
iter:   6 08:39:24  -137.382324c -4.48  -3.11
iter:   7 08:40:49  -137.379388c -4.62  -3.23
iter:   8 08:42:14  -137.378054c -4.89  -3.37
iter:   9 08:43:38  -137.380036c -5.30  -3.46
iter:  10 08:45:03  -137.377117c -5.44  -3.46
iter:  11 08:46:27  -137.377101c -5.45  -3.59
iter:  12 08:47:51  -137.377015c -5.89  -3.83
iter:  13 08:49:16  -137.376824c -6.06  -3.87
iter:  14 08:50:40  -137.376755c -6.24  -4.05c
iter:  15 08:52:04  -137.376666c -6.34  -4.16c
iter:  16 08:53:27  -137.376795c -6.64  -4.09c
iter:  17 08:54:50  -137.376625c -6.96  -4.31c
iter:  18 08:56:13  -137.376613c -7.19  -4.42c
iter:  19 08:57:39  -137.376584c -7.10  -4.51c
iter:  20 08:59:04  -137.376589c -7.54c -4.66c

Converged after 20 iterations.

Dipole moment: (-153.892005, 0.980558, -0.030645) |e|*Ang

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

Kinetic:       -241.339908
Potential:      +40.922413
External:        +0.000000
XC:             +67.547494
Entropy (-ST):   -2.503123
Local:           -3.255026
--------------------------
Free energy:   -138.628150
Extrapolated:  -137.376589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43932    1.52558
  0   355     -0.42921    1.48802
  0   356     -0.42116    1.45678
  0   357     -0.37931    1.27656

  1   354     -0.37392    1.25151
  1   355     -0.35180    1.14536
  1   356     -0.33387    1.05672
  1   357     -0.32178    0.99630


Fermi level: -0.32252

No gap

Forces in eV/Ang:
  0 Pd   -0.01520   -0.01208   -0.01671
  1 Pd   -0.01969    0.00487   -0.01483
  2 Pd   -0.01045   -0.02929    0.01000
  3 Pd    0.01126    0.01076   -0.00027
  4 Pd   -0.00991   -0.01995    0.01841
  5 Au    0.01842   -0.01863   -0.00412
  6 Pd   -0.00694   -0.01392    0.02661
  7 Pd    0.01109   -0.00622    0.00957
  8 Pd   -0.00775    0.01506   -0.01904
  9 Au   -0.02928    0.01821    0.00769
 10 Pd   -0.01213   -0.00320   -0.03930
 11 Au   -0.00774    0.00711   -0.03345
 12 Pd    0.00754   -0.00676    0.02259
 13 Pd   -0.02473    0.00519    0.00969
 14 Pd    0.02980   -0.02190   -0.00883
 15 Pd    0.01880   -0.00451   -0.01157
 16 Pd   -0.01254   -0.00771   -0.03436
 17 Pd   -0.00612   -0.00562   -0.01111
 18 Pd    0.00120   -0.00027   -0.01358
 19 Pd   -0.01086    0.00706    0.00621
 20 Pd    0.00398    0.00096   -0.00241
 21 Pd    0.00977    0.00907   -0.02402
 22 Pd   -0.00509   -0.00905    0.01007
 23 Pd   -0.01396    0.01509    0.01222
 24 Au   -0.00942    0.02279    0.00920
 25 Pd   -0.01915    0.03086   -0.03047
 26 Pd    0.01829    0.00477    0.02182
 27 Pd   -0.00327   -0.00277    0.02976
 28 Pd    0.03959    0.00443    0.01254
 29 Pd    0.01912   -0.01961    0.02441
 30 Au    0.01420   -0.00461    0.01687
 31 Pd    0.01623   -0.00561    0.01572
 32 Pd   -0.01297    0.01594    0.00039
 33 Au   -0.03015    0.02300   -0.00451
 34 Au   -0.00313   -0.02979   -0.01817
 35 Pd    0.02028    0.01209   -0.02903
 36 Pd   -0.00751    0.00920    0.01420
 37 Au   -0.00073    0.01455    0.01398
 38 Au    0.01887   -0.01424    0.01213
 39 Pd    0.01621   -0.02555    0.00858
 40 Pd   -0.00584    0.00642   -0.02401
 41 Pd    0.01317    0.01356   -0.01914
 42 Pd   -0.00998    0.01779    0.00796
 43 Pd   -0.00593   -0.00134   -0.00440
 44 Pd    0.00218   -0.00192   -0.00202
 45 Pd    0.00002   -0.01410    0.00592
 46 Au   -0.00391    0.00663    0.01680
 47 Au    0.00926    0.00530    0.01854

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.567    26.566   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    119.065   119.065   1.1% |
Hamiltonian:                                17.962     0.096   0.0% |
 Atomic:                                     2.477     1.061   0.0% |
  XC Correction:                             1.416     1.416   0.0% |
 Calculate atomic Hamiltonians:             10.169    10.169   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 5.149     5.149   0.0% |
LCAO initialization:                       133.690     0.493   0.0% |
 LCAO eigensolver:                           8.926     0.003   0.0% |
  Calculate projections:                     0.082     0.082   0.0% |
  DenseAtomicCorrection:                     0.050     0.050   0.0% |
  Distribute overlap matrix:                 0.181     0.181   0.0% |
  Orbital Layouts:                           0.675     0.675   0.0% |
  Potential matrix:                          7.878     7.878   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                             122.405   122.405   1.1% |
 Set positions (LCAO WFS):                   1.866     0.415   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.988     0.988   0.0% |
  ST tci:                                    0.363     0.363   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                0.695     0.695   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                               10542.205   505.700   4.6% |-|
 Davidson:                                8787.461  1739.343  16.0% |-----|
  Apply H:                                 852.953   838.895   7.7% |--|
   HMM T:                                   14.058    14.058   0.1% |
  Subspace diag:                          1486.748     0.037   0.0% |
   calc_h_matrix:                         1079.619   239.701   2.2% ||
    Apply H:                               839.918   825.307   7.6% |--|
     HMM T:                                 14.610    14.610   0.1% |
   diagonalize:                             31.959    31.959   0.3% |
   rotate_psi:                             375.134   375.134   3.4% ||
  calc. matrices:                         3190.251  1504.641  13.8% |-----|
   Apply H:                               1685.609  1657.215  15.2% |-----|
    HMM T:                                  28.394    28.394   0.3% |
  diagonalize:                             792.436   792.436   7.3% |--|
  rotate_psi:                              725.730   725.730   6.7% |--|
 Density:                                  782.245     0.007   0.0% |
  Atomic density matrices:                   2.193     2.193   0.0% |
  Mix:                                     308.594   308.594   2.8% ||
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                          471.310   471.303   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              437.526     2.117   0.0% |
  Atomic:                                   58.803    24.102   0.2% |
   XC Correction:                           34.702    34.702   0.3% |
  Calculate atomic Hamiltonians:           250.314   250.314   2.3% ||
  Communicate:                               0.955     0.955   0.0% |
  Poisson:                                   1.092     1.092   0.0% |
  XC 3D grid:                              124.244   124.244   1.1% |
 Orthonormalize:                            29.272     0.003   0.0% |
  calc_s_matrix:                             4.824     4.824   0.0% |
  inverse-cholesky:                          0.414     0.414   0.0% |
  projections:                              16.174    16.174   0.1% |
  rotate_psi_s:                              7.859     7.859   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      48.893    48.893   0.4% |
-------------------------------------------------------------------
Total:                                             10889.125 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 08:59:28 2023
