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

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 17:24:42 2023
Arch:   x86_64
Pid:    48423
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: -10243855.690308

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: 224.24 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Au             
              Au      Pd     Pd                   
        Pd             Au             Au          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                AAu    Pd       Pd                
          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 Pd     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 Au     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 Au     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 Pd     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 Pd    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 Au     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 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 Au    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 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 Au    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 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 17:29:22  -173.843159
iter:   2 17:30:49  -162.442755  -1.30  -1.20
iter:   3 17:32:16  -158.570325  -1.58  -1.27
iter:   4 17:33:44  -199.848878  -0.77  -1.30
iter:   5 17:35:11  -156.215295  -0.72  -1.24
iter:   6 17:36:39  -142.344150  -1.73  -1.71
iter:   7 17:38:06  -137.077248  -1.73  -1.81
iter:   8 17:39:33  -137.295169  -2.47  -1.83
iter:   9 17:41:00  -135.791892  -2.02  -1.89
iter:  10 17:42:35  -134.654772  -2.51  -1.99
iter:  11 17:44:08  -134.470111  -2.82  -2.13
iter:  12 17:45:33  -134.375586c -3.08  -2.21
iter:  13 17:47:00  -134.204549c -2.93  -2.28
iter:  14 17:48:27  -134.172845c -3.20  -2.41
iter:  15 17:49:54  -134.152480c -3.61  -2.51
iter:  16 17:51:21  -134.132853c -3.74  -2.60
iter:  17 17:52:49  -134.232703c -3.67  -2.75
iter:  18 17:54:15  -134.137825c -3.80  -2.59
iter:  19 17:55:41  -134.117979c -4.52  -2.90
iter:  20 17:57:07  -134.115795c -4.94  -3.20
iter:  21 17:58:34  -134.115162c -5.11  -3.32
iter:  22 18:00:00  -134.114128c -5.14  -3.43
iter:  23 18:01:26  -134.113532c -5.66  -3.51
iter:  24 18:02:53  -134.115710c -5.75  -3.53
iter:  25 18:04:20  -134.113511c -5.62  -3.43
iter:  26 18:05:46  -134.112944c -5.56  -3.61
iter:  27 18:07:13  -134.112970c -5.92  -3.81
iter:  28 18:08:38  -134.112980c -6.56  -3.94
iter:  29 18:10:04  -134.113033c -6.04  -4.00
iter:  30 18:11:33  -134.113535c -6.48  -4.12c
iter:  31 18:13:48  -134.113225c -6.84  -3.99
iter:  32 18:15:31  -134.113215c -7.27  -4.17c
iter:  33 18:16:56  -134.113248c -6.93  -4.33c
iter:  34 18:18:21  -134.113218c -7.24  -4.52c
iter:  35 18:19:47  -134.113207c -8.12c -4.67c

Converged after 35 iterations.

Dipole moment: (-157.979044, -0.693572, 0.015561) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -228.608854
Potential:      +31.741469
External:        +0.000000
XC:             +67.405500
Entropy (-ST):   -2.582740
Local:           -3.359952
--------------------------
Free energy:   -135.404577
Extrapolated:  -134.113207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.41998    1.44933
  0   350     -0.41403    1.42526
  0   351     -0.38528    1.30075
  0   352     -0.37290    1.24347

  1   349     -0.36935    1.22670
  1   350     -0.35744    1.16951
  1   351     -0.33719    1.06979
  1   352     -0.30745    0.92138


Fermi level: -0.32321

No gap

Forces in eV/Ang:
  0 Pd    0.13024   -0.17120    0.32253
  1 Pd    0.21539   -0.10525    0.37582
  2 Au   -0.17303    0.14795   -0.50103
  3 Pd   -0.27327   -0.06445    0.06471
  4 Au    0.32406    0.13801   -0.57599
  5 Au   -0.11806   -0.33899   -0.59323
  6 Pd    0.05847   -0.00752   -0.03788
  7 Pd    0.11523    0.04046    0.00340
  8 Pd   -0.18476   -0.07037    0.32684
  9 Pd    0.07981    0.27620    0.01130
 10 Pd   -0.05897   -0.11577    0.20106
 11 Pd   -0.00214    0.24074    0.23721
 12 Pd    0.19167    0.02962   -0.30359
 13 Pd   -0.05883    0.11806   -0.15191
 14 Pd    0.00650    0.02545   -0.08778
 15 Pd   -0.02631   -0.19605   -0.15830
 16 Pd   -0.12192   -0.02598   -0.10529
 17 Au    0.09480    0.36133    0.38894
 18 Au    0.14251   -0.15772    0.63613
 19 Pd    0.23442   -0.04447    0.04878
 20 Pd   -0.02617   -0.01464   -0.12930
 21 Pd   -0.01065    0.02477   -0.10315
 22 Au   -0.04792    0.06633    0.03800
 23 Pd   -0.33491   -0.03995   -0.32633
 24 Pd   -0.01464   -0.06595    0.42960
 25 Pd    0.05236    0.03251    0.44067
 26 Pd    0.02891    0.10334    0.00926
 27 Pd   -0.06332    0.20107   -0.06645
 28 Pd   -0.08688    0.00300   -0.42326
 29 Pd    0.10909   -0.01368   -0.47752
 30 Pd   -0.11657   -0.00017   -0.24441
 31 Pd   -0.12327    0.00041   -0.21128
 32 Au   -0.17187    0.02692   -0.06839
 33 Pd   -0.01664   -0.03000    0.18985
 34 Au   -0.00068    0.02043   -0.02315
 35 Pd    0.08485   -0.16090    0.14137
 36 Au    0.29030    0.08733   -0.21645
 37 Pd   -0.13489   -0.38812   -0.19463
 38 Pd    0.07635    0.03517    0.22536
 39 Pd   -0.00190    0.07092    0.13337
 40 Pd   -0.15751   -0.05416    0.38090
 41 Pd   -0.11281    0.13392    0.15543
 42 Au   -0.11475   -0.17895    0.79959
 43 Pd    0.23491   -0.08513    0.30487
 44 Pd    0.08299    0.01523   -0.14929
 45 Pd    0.08311   -0.12555   -0.27516
 46 Pd   -0.08106    0.25375   -0.45961

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293910   -0.017120   10.032253    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097611    2.188120   10.037582    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.570804    4.045644   10.769284    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765594    1.825759   10.825857    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.313292    3.678209   11.581174    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.473893    1.431864   11.579450    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979512    3.297216   12.454372    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.190001    1.103368   12.458500    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672038    2.924490   13.310230    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903308    0.760501   13.278676    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377396    2.553509   14.117039    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587893    0.390515   14.120654    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095239    2.201607   14.885961    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275003    0.011806   14.901128    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793570    1.834750   15.726928    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585476    4.011244   15.719877    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473508    1.463165   16.544564    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.290366    3.700542   16.593987    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.192730    1.083551   17.438093    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997107    3.293520   17.379357    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892710    0.731418   18.180936    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689449    2.934004   18.183551    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583314    0.373073   19.017053    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349802    2.561091   18.980620    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869794    4.390695   10.042960    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671680    6.599186   10.044067    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181370    8.438473   10.820313    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376961    6.249601   10.812741    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862570    8.061999   11.596447    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086981    5.861685   11.591021    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552380    7.695240   12.433719    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756524    5.496654   12.437032    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.263699    7.331509   13.270708    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484036    5.127171   13.296531    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973597    6.964419   14.094619    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186964    4.747641   14.111070    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.695474    6.604668   14.894674    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857769    4.358478   14.896856    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390928    6.233012   15.758242    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178289    8.435231   15.749043    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060321    5.857638   16.593183    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.859978    8.075091   16.570636    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.757377    5.478717   17.454439    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587529    7.686745   17.404967    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493999    5.131695   18.178937    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289197    7.316262   18.166350    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.965559    6.987751   18.967292    ( 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 18:22:03  -139.276351  -1.44
iter:   2 18:23:32  -137.551573  -1.79  -1.90
iter:   3 18:24:57  -137.546862  -2.28  -2.06
iter:   4 18:26:22  -134.993003  -2.76  -1.99
iter:   5 18:27:48  -134.723291  -3.24  -2.35
iter:   6 18:29:13  -134.562754  -3.30  -2.48
iter:   7 18:30:41  -134.523681c -3.88  -2.65
iter:   8 18:32:07  -134.500594c -3.52  -2.78
iter:   9 18:33:35  -134.497522c -4.16  -2.95
iter:  10 18:35:02  -134.494665c -4.71  -3.05
iter:  11 18:36:30  -134.539113c -4.52  -3.11
iter:  12 18:37:57  -134.491834c -4.43  -2.84
iter:  13 18:39:24  -134.492864c -4.88  -3.31
iter:  14 18:40:49  -134.492486c -5.32  -3.43
iter:  15 18:42:17  -134.492275c -5.30  -3.54
iter:  16 18:43:46  -134.491321c -5.35  -3.69
iter:  17 18:45:13  -134.491122c -5.65  -3.73
iter:  18 18:46:41  -134.490781c -6.03  -3.85
iter:  19 18:48:09  -134.491318c -6.38  -3.88
iter:  20 18:49:36  -134.490648c -6.22  -3.78
iter:  21 18:51:02  -134.490547c -6.27  -4.05c
iter:  22 18:52:29  -134.490501c -6.83  -4.16c
iter:  23 18:53:57  -134.490631c -6.82  -4.22c
iter:  24 18:55:25  -134.490662c -6.78  -4.30c
iter:  25 18:56:54  -134.490861c -6.95  -4.46c
iter:  26 18:58:22  -134.490703c -7.38  -4.33c
iter:  27 18:59:50  -134.490719c -7.51c -4.53c

Converged after 27 iterations.

Dipole moment: (-155.326988, -0.212966, 0.012545) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.266525
Potential:      +34.524933
External:        +0.000000
XC:             +67.912305
Entropy (-ST):   -2.570388
Local:           -3.376238
--------------------------
Free energy:   -135.775913
Extrapolated:  -134.490719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42641    1.43566
  0   350     -0.41624    1.39353
  0   351     -0.39518    1.30108
  0   352     -0.37958    1.22857

  1   349     -0.37445    1.20413
  1   350     -0.36196    1.14360
  1   351     -0.34504    1.05992
  1   352     -0.31852    0.92750


Fermi level: -0.33304

No gap

Forces in eV/Ang:
  0 Pd    0.15732   -0.08822    0.09554
  1 Pd    0.14003   -0.10728    0.12017
  2 Au    0.10948   -0.12567   -0.10246
  3 Pd   -0.01279   -0.00844    0.03962
  4 Au   -0.14122    0.07516   -0.24119
  5 Au   -0.11422    0.14618   -0.26565
  6 Pd   -0.02606    0.08058    0.02349
  7 Pd   -0.08925    0.09607    0.05125
  8 Pd    0.11765    0.01798   -0.14428
  9 Pd    0.05901   -0.06315    0.01882
 10 Pd    0.06421    0.01851   -0.13192
 11 Pd   -0.02134    0.01480   -0.03706
 12 Pd   -0.09803   -0.05656    0.09341
 13 Pd    0.05366    0.11650    0.05961
 14 Pd   -0.04501   -0.04664    0.05399
 15 Pd   -0.07731    0.05047    0.01492
 16 Pd    0.11407   -0.05135    0.01624
 17 Au    0.19156   -0.09625    0.17229
 18 Au   -0.02707    0.09553    0.23643
 19 Pd    0.06214   -0.10067   -0.00815
 20 Pd    0.02291    0.07776   -0.01881
 21 Pd   -0.01299   -0.02640   -0.05280
 22 Au   -0.01983    0.04391    0.04378
 23 Pd   -0.25679   -0.03689   -0.18060
 24 Pd   -0.05825   -0.06112    0.14129
 25 Pd   -0.00424    0.06357    0.14327
 26 Pd    0.05698   -0.02118    0.01759
 27 Pd    0.02409    0.00349   -0.01778
 28 Pd   -0.14331    0.01000   -0.18047
 29 Pd   -0.03132    0.11043   -0.21600
 30 Pd   -0.11543    0.04180    0.02333
 31 Pd   -0.04262    0.00135    0.08071
 32 Au    0.05535   -0.05669    0.02097
 33 Pd    0.07704   -0.19063   -0.10178
 34 Au    0.00118   -0.01049   -0.01131
 35 Pd   -0.02113   -0.02219   -0.03316
 36 Au   -0.09702   -0.04696    0.17037
 37 Pd    0.01183    0.11491    0.07453
 38 Pd    0.01740    0.06411   -0.03146
 39 Pd   -0.03749    0.05576   -0.08447
 40 Pd    0.10814   -0.07208    0.07506
 41 Pd    0.10853   -0.10726   -0.06170
 42 Au    0.03464    0.01502    0.20945
 43 Pd   -0.00836   -0.04476    0.14117
 44 Pd   -0.03064    0.01320   -0.03441
 45 Pd    0.04597   -0.10372   -0.03979
 46 Pd   -0.09653    0.21621   -0.15787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315919   -0.031910   10.051690    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119683    2.172701   10.061286    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579546    4.034346   10.744570    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757254    1.823145   10.832196    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.304532    3.690614   11.538046    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457327    1.440845   11.532975    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977862    3.306638   12.456229    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182231    1.115834   12.464697    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681461    2.924880   13.301173    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912336    0.759858   13.281203    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383584    2.552829   14.106320    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585295    0.398284   14.122150    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088328    2.195601   14.889530    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279936    0.028644   14.904449    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788365    1.829822   15.731178    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575599    4.012374   15.717709    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484071    1.456393   16.543875    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315575    3.698074   16.624233    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193055    1.091010   17.482153    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010364    3.280405   17.379601    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894790    0.740327   18.175468    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687634    2.931473   18.174682    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579755    0.379964   19.023222    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.310826    2.555695   18.950944    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862483    4.381761   10.070524    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672480    6.607578   10.072142    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188886    8.438524   10.822642    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378254    6.255032   10.808964    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843313    8.063266   11.564368    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.085967    5.874513   11.553353    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535707    7.700221   12.430405    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748367    5.496825   12.441388    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266014    7.325420   13.271503    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492808    5.103689   13.289127    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973721    6.963678   14.092692    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186561    4.740982   14.110641    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.691143    6.601244   14.909595    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855815    4.362503   14.900891    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394907    6.241534   15.760111    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173770    8.443649   15.742295    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069290    5.847691   16.611633    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.870108    8.065639   16.567153    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.758646    5.476046   17.499358    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592390    7.679284   17.429406    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492414    5.133648   18.171110    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296751    7.300762   18.154743    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.952026    7.019864   18.937002    ( 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 19:01:59  -136.266664  -1.90
iter:   2 19:03:27  -135.915779  -2.15  -2.13
iter:   3 19:04:52  -135.612878  -2.74  -2.28
iter:   4 19:06:18  -134.740916  -3.25  -2.23
iter:   5 19:07:45  -134.642194  -4.00  -2.67
iter:   6 19:09:12  -134.633339c -3.86  -2.92
iter:   7 19:10:40  -134.626000c -4.43  -2.95
iter:   8 19:12:06  -134.619266c -4.25  -3.07
iter:   9 19:13:34  -134.619570c -4.69  -3.27
iter:  10 19:15:01  -134.619187c -5.09  -3.38
iter:  11 19:16:24  -134.618864c -5.08  -3.42
iter:  12 19:17:41  -134.618017c -5.36  -3.57
iter:  13 19:19:11  -134.618200c -5.79  -3.72
iter:  14 19:20:40  -134.617724c -5.75  -3.80
iter:  15 19:22:05  -134.617683c -5.94  -3.99
iter:  16 19:23:31  -134.617551c -6.39  -4.13c
iter:  17 19:24:56  -134.617728c -6.70  -4.20c
iter:  18 19:26:22  -134.617567c -6.88  -4.14c
iter:  19 19:27:48  -134.617631c -6.93  -4.29c
iter:  20 19:29:14  -134.617584c -7.18  -4.44c
iter:  21 19:30:39  -134.617609c -7.25  -4.57c
iter:  22 19:32:05  -134.617578c -7.54c -4.66c

Converged after 22 iterations.

Dipole moment: (-156.532541, -0.285372, 0.008402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.449053
Potential:      +35.307731
External:        +0.000000
XC:             +68.140218
Entropy (-ST):   -2.557020
Local:           -3.337965
--------------------------
Free energy:   -135.896089
Extrapolated:  -134.617578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43474    1.42924
  0   350     -0.42064    1.37004
  0   351     -0.40357    1.29414
  0   352     -0.39043    1.23302

  1   349     -0.38217    1.19363
  1   350     -0.37024    1.13561
  1   351     -0.35623    1.06628
  1   352     -0.32683    0.91955


Fermi level: -0.34295

No gap

Forces in eV/Ang:
  0 Pd    0.11130   -0.01184    0.04310
  1 Pd    0.04036   -0.07182    0.03582
  2 Au   -0.00113    0.00228   -0.07746
  3 Pd    0.04177    0.01651    0.01518
  4 Au   -0.01678    0.01235   -0.13082
  5 Au   -0.00604    0.02027   -0.12675
  6 Pd   -0.08773    0.04636    0.12630
  7 Pd   -0.08117    0.04185    0.04012
  8 Pd    0.05152    0.02375   -0.09402
  9 Pd   -0.01765   -0.03550    0.01028
 10 Pd    0.02418    0.04840   -0.08191
 11 Pd    0.02750   -0.02726   -0.10039
 12 Pd   -0.04168    0.00439    0.09903
 13 Pd    0.00051   -0.02199    0.07855
 14 Pd    0.02358   -0.01782   -0.02579
 15 Pd    0.03979    0.01317    0.02589
 16 Pd    0.06463   -0.03033   -0.06373
 17 Au    0.04934   -0.02658   -0.03189
 18 Au    0.00204   -0.03850    0.12415
 19 Pd    0.05324   -0.04186    0.00192
 20 Pd    0.01000    0.04303   -0.01601
 21 Pd   -0.03822   -0.02229   -0.03910
 22 Au   -0.04184   -0.01346    0.01416
 23 Pd   -0.16102    0.01682    0.01140
 24 Pd    0.00843   -0.03779    0.02081
 25 Pd   -0.00904   -0.01310    0.03541
 26 Pd    0.00650   -0.03839    0.03821
 27 Pd    0.00480   -0.02972    0.01199
 28 Pd   -0.04747    0.01430   -0.05077
 29 Pd   -0.06029    0.06051   -0.07291
 30 Pd   -0.05791    0.05925    0.18531
 31 Pd    0.03692    0.00703    0.11157
 32 Au   -0.01989   -0.01893   -0.01469
 33 Pd   -0.00504   -0.01514   -0.06404
 34 Au   -0.01891   -0.01911   -0.04051
 35 Pd   -0.01618   -0.00425   -0.04377
 36 Au    0.01417   -0.01755    0.08525
 37 Pd    0.02064    0.06641    0.09042
 38 Pd   -0.00449   -0.03794   -0.08499
 39 Pd   -0.00523    0.00940   -0.01091
 40 Pd    0.09693   -0.05718   -0.07685
 41 Pd    0.08388   -0.03438   -0.08381
 42 Au    0.02566    0.02020    0.09295
 43 Pd   -0.01268    0.02107    0.07417
 44 Pd   -0.01297   -0.01106   -0.02245
 45 Pd   -0.00055   -0.00728   -0.00542
 46 Pd   -0.07175    0.15499    0.02039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342157   -0.041029   10.069185    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136225    2.155074   10.079828    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.580035    4.032830   10.717647    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757166    1.823922   10.837533    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.303310    3.698556   11.495705    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.449202    1.442476   11.489890    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964660    3.316831   12.475675    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168712    1.127010   12.472985    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690079    2.927707   13.288072    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913768    0.757891   13.283784    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388598    2.558458   14.092829    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588590    0.399964   14.110463    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082159    2.194628   14.901843    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280906    0.032575   14.915568    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790291    1.825762   15.727506    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577981    4.012159   15.718823    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495920    1.449107   16.532488    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.332950    3.697986   16.634815    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195378    1.085552   17.524593    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026135    3.268955   17.380629    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896677    0.749740   18.169438    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681029    2.927534   18.164313    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571506    0.381131   19.027990    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.268490    2.555902   18.938257    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861093    4.372066   10.088798    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672066    6.608859   10.092971    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192819    8.434046   10.829402    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378584    6.255011   10.808629    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828352    8.065924   11.540062    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077854    5.887945   11.523038    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.519631    7.710974   12.454367    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749599    5.497964   12.457118    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.261465    7.320815   13.268613    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494796    5.092995   13.279346    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.970861    6.960775   14.085532    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185080    4.735925   14.105685    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.695710    6.598562   14.924818    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856511    4.368855   14.913498    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.396591    6.239095   15.750749    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171411    8.448893   15.740112    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085064    5.834844   16.611224    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884876    8.058954   16.555221    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.761473    5.475843   17.539495    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595233    7.678838   17.453118    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490998    5.132823   18.163026    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300342    7.292708   18.146303    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.935372    7.057864   18.923704    ( 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 19:34:12  -135.084512  -2.06
iter:   2 19:35:39  -135.414124  -2.60  -2.42
iter:   3 19:37:06  -135.427591c -2.93  -2.36
iter:   4 19:38:32  -134.703563  -3.44  -2.31
iter:   5 19:39:59  -134.685290  -4.12  -2.92
iter:   6 19:41:20  -134.681484c -4.33  -3.07
iter:   7 19:42:46  -134.679505c -4.44  -3.16
iter:   8 19:44:14  -134.677907c -4.70  -3.30
iter:   9 19:45:40  -134.677409c -4.99  -3.44
iter:  10 19:47:07  -134.677631c -5.07  -3.57
iter:  11 19:48:34  -134.678266c -5.39  -3.67
iter:  12 19:49:59  -134.677000c -5.71  -3.52
iter:  13 19:51:26  -134.676802c -5.94  -3.85
iter:  14 19:52:53  -134.676642c -5.90  -3.96
iter:  15 19:54:18  -134.676640c -6.30  -4.12c
iter:  16 19:55:44  -134.676593c -6.62  -4.17c
iter:  17 19:57:12  -134.676681c -6.77  -4.19c
iter:  18 19:58:39  -134.676585c -6.94  -4.22c
iter:  19 20:00:05  -134.676610c -7.06  -4.21c
iter:  20 20:01:32  -134.676610c -7.22  -4.37c
iter:  21 20:02:59  -134.676610c -7.21  -4.45c
iter:  22 20:04:26  -134.676608c -7.25  -4.57c
iter:  23 20:05:53  -134.676651c -7.61c -4.69c

Converged after 23 iterations.

Dipole moment: (-156.802707, 0.105154, 0.008680) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.534048
Potential:      +36.113224
External:        +0.000000
XC:             +68.341573
Entropy (-ST):   -2.544062
Local:           -3.325370
--------------------------
Free energy:   -135.948682
Extrapolated:  -134.676651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44188    1.41427
  0   350     -0.42597    1.34625
  0   351     -0.41321    1.28894
  0   352     -0.40076    1.23091

  1   349     -0.39299    1.19381
  1   350     -0.37915    1.12640
  1   351     -0.36863    1.07436
  1   352     -0.33383    0.90082


Fermi level: -0.35373

No gap

Forces in eV/Ang:
  0 Pd    0.01776   -0.00093    0.01170
  1 Pd   -0.00653   -0.01703   -0.01842
  2 Au   -0.01438    0.03685   -0.02389
  3 Pd    0.02765    0.03851    0.01245
  4 Au    0.00744   -0.03591   -0.02884
  5 Au    0.06608   -0.01755   -0.02356
  6 Pd   -0.03645    0.00532    0.07622
  7 Pd   -0.03701    0.00016    0.05604
  8 Pd   -0.00458    0.01411   -0.02804
  9 Pd   -0.06269    0.00970    0.01253
 10 Pd   -0.01403    0.02566   -0.05657
 11 Pd    0.00972   -0.00866   -0.09374
 12 Pd   -0.00705   -0.00491    0.08302
 13 Pd    0.02303   -0.04013    0.07456
 14 Pd    0.06871   -0.00312   -0.09836
 15 Pd    0.05490   -0.01938   -0.01031
 16 Pd    0.02579    0.00759   -0.04190
 17 Au   -0.02627   -0.05832   -0.05381
 18 Au   -0.04420    0.00461    0.02848
 19 Pd   -0.02073    0.01323    0.01205
 20 Pd    0.00589    0.00931   -0.01889
 21 Pd   -0.02951   -0.01767   -0.02680
 22 Au   -0.02774   -0.02525   -0.01550
 23 Pd   -0.00952    0.04086    0.05830
 24 Pd    0.00898   -0.00828   -0.00183
 25 Pd    0.00717   -0.00750    0.00568
 26 Pd   -0.01511   -0.01220    0.01925
 27 Pd   -0.05633   -0.02871    0.01212
 28 Pd    0.04901   -0.01170    0.04271
 29 Pd    0.00357   -0.02693    0.03042
 30 Pd    0.00620    0.04035    0.07543
 31 Pd    0.02261   -0.00519    0.04366
 32 Au   -0.03610    0.02895    0.01096
 33 Pd   -0.02997    0.04441   -0.05672
 34 Au   -0.01323    0.00089   -0.04237
 35 Pd   -0.02875    0.02637   -0.05622
 36 Au    0.00157   -0.03134    0.07044
 37 Pd    0.06155    0.01497    0.06082
 38 Pd    0.02726   -0.05288   -0.04094
 39 Pd    0.01656   -0.04470    0.00595
 40 Pd    0.05381    0.02667   -0.08654
 41 Pd    0.01785    0.00226   -0.05467
 42 Au   -0.01785    0.06278    0.01364
 43 Pd   -0.01398    0.02377    0.01672
 44 Pd    0.02154   -0.00815   -0.00637
 45 Pd   -0.01720   -0.01112   -0.01088
 46 Pd   -0.03182    0.01744    0.06289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351203   -0.044381   10.075934    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140711    2.148286   10.083529    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579035    4.036141   10.707051    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759425    1.828471   10.840691    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.303491    3.696888   11.479923    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.454162    1.441124   11.474276    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957797    3.320175   12.488556    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161173    1.130244   12.481943    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691738    2.929895   13.281813    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907278    0.758986   13.286037    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388285    2.562394   14.082682    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590092    0.400227   14.097308    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079746    2.193285   14.914220    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284343    0.030120   14.926838    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798578    1.824213   15.715079    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584139    4.009632   15.717352    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502061    1.448083   16.525183    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.335329    3.690928   16.633456    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190516    1.085760   17.540507    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.027874    3.267255   17.382368    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897907    0.753382   18.165384    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676063    2.924452   18.158225    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.566260    0.378982   19.027558    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.255770    2.560391   18.939932    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861212    4.368412   10.094945    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673016    6.609032   10.100547    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192417    8.431890   10.833181    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371757    6.252232   10.809614    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829797    8.065068   11.537473    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076919    5.888204   11.517282    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515834    7.718295   12.467183    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751645    5.497537   12.465408    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.256278    7.323012   13.269473    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492305    5.094245   13.270138    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.968750    6.960335   14.078861    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181333    4.737464   14.098013    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.696569    6.593989   14.937378    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863876    4.371772   14.923355    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.400723    6.233049   15.744527    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172592    8.445204   15.739939    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095136    5.834868   16.602751    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890506    8.057283   16.546252    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.759761    5.483085   17.553449    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594741    7.680850   17.462037    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493342    5.131888   18.159904    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299687    7.288263   18.142047    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.927143    7.070039   18.925633    ( 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 20:08:00  -134.729477  -2.69
iter:   2 20:09:31  -134.911155  -3.45  -2.97
iter:   3 20:11:03  -134.718089c -3.84  -2.57
iter:   4 20:12:30  -134.699612c -4.47  -3.05
iter:   5 20:13:58  -134.698258c -4.80  -3.32
iter:   6 20:15:28  -134.697263c -4.94  -3.40
iter:   7 20:16:58  -134.697158c -5.08  -3.54
iter:   8 20:18:28  -134.697014c -5.41  -3.69
iter:   9 20:19:57  -134.699162c -5.63  -3.80
iter:  10 20:21:24  -134.696702c -5.68  -3.56
iter:  11 20:22:51  -134.696539c -6.00  -3.95
iter:  12 20:24:16  -134.696460c -6.28  -4.05c
iter:  13 20:25:42  -134.696353c -6.62  -4.16c
iter:  14 20:27:09  -134.696301c -6.68  -4.26c
iter:  15 20:28:36  -134.696578c -6.53  -4.40c
iter:  16 20:30:04  -134.696263c -6.99  -4.11c
iter:  17 20:31:30  -134.696288c -7.45c -4.52c

Converged after 17 iterations.

Dipole moment: (-156.481905, 0.582467, 0.010316) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.433487
Potential:      +35.965700
External:        +0.000000
XC:             +68.357342
Entropy (-ST):   -2.539748
Local:           -3.315969
--------------------------
Free energy:   -135.966163
Extrapolated:  -134.696288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44360    1.40726
  0   350     -0.42837    1.34185
  0   351     -0.41630    1.28751
  0   352     -0.40317    1.22623

  1   349     -0.39666    1.19510
  1   350     -0.38217    1.12456
  1   351     -0.37332    1.08075
  1   352     -0.33516    0.89057


Fermi level: -0.35713

No gap

Forces in eV/Ang:
  0 Pd    0.00255   -0.00165   -0.00187
  1 Pd   -0.00633   -0.00727   -0.00406
  2 Au   -0.00479   -0.00017   -0.00750
  3 Pd    0.01714    0.01048    0.02831
  4 Au    0.00983   -0.02471   -0.01503
  5 Au    0.02811    0.00575   -0.01860
  6 Pd   -0.01187   -0.01401    0.03426
  7 Pd    0.00914   -0.00519    0.02877
  8 Pd   -0.00850    0.00339   -0.03714
  9 Pd   -0.05009    0.01214   -0.01503
 10 Pd   -0.01575    0.00895   -0.03264
 11 Pd    0.01358   -0.01193   -0.05114
 12 Pd    0.01266    0.00603    0.06431
 13 Pd    0.00164   -0.03378    0.06475
 14 Pd    0.03954   -0.00470   -0.04191
 15 Pd    0.04111   -0.01163    0.00085
 16 Pd   -0.01372    0.00106   -0.00559
 17 Au   -0.01798   -0.00611   -0.04917
 18 Au   -0.00802   -0.00876    0.01557
 19 Pd   -0.01510    0.01894    0.00600
 20 Pd   -0.01135    0.00521   -0.05220
 21 Pd   -0.01838   -0.00115   -0.04446
 22 Au   -0.00793   -0.00002   -0.04109
 23 Pd    0.00053    0.02603    0.04854
 24 Pd   -0.00540   -0.00220    0.00742
 25 Pd   -0.00122    0.01039    0.00134
 26 Pd    0.00432   -0.00671    0.04011
 27 Pd   -0.02149   -0.01149    0.02110
 28 Pd    0.02501    0.00470    0.03751
 29 Pd   -0.00379   -0.02338    0.03723
 30 Pd    0.01678    0.00169    0.04153
 31 Pd    0.01163   -0.00298    0.01760
 32 Au   -0.01849    0.02259   -0.01691
 33 Pd   -0.02619    0.04635   -0.03756
 34 Au   -0.00131    0.00671   -0.03963
 35 Pd   -0.00878    0.01040   -0.02780
 36 Au    0.01852   -0.00627    0.02269
 37 Pd    0.02488   -0.00980    0.03722
 38 Pd    0.01605   -0.05223   -0.00307
 39 Pd    0.01489   -0.01765    0.03682
 40 Pd    0.00489    0.01501   -0.05395
 41 Pd   -0.00824    0.03911   -0.01138
 42 Au    0.00088    0.02035    0.01337
 43 Pd   -0.00250    0.00964    0.00977
 44 Pd    0.00747   -0.00568   -0.01994
 45 Pd   -0.01129   -0.00077   -0.02307
 46 Pd   -0.02706   -0.01343    0.03670

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.364360   -0.049256   10.085750    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.147235    2.138412   10.088913    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.577581    4.040956   10.691641    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.762711    1.835088   10.845285    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.303756    3.694462   11.456969    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461376    1.439157   11.451566    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947815    3.325038   12.507291    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150208    1.134948   12.494973    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694152    2.933077   13.272709    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897839    0.760579   13.289315    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387831    2.568118   14.067922    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592276    0.400610   14.078176    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076237    2.191332   14.932222    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289342    0.026550   14.943229    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810631    1.821960   15.697004    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593096    4.005956   15.715213    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510993    1.446594   16.514558    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.338788    3.680661   16.631481    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183444    1.086062   17.563654    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030402    3.264783   17.384899    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899696    0.758679   18.159488    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668840    2.919970   18.149371    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.558629    0.375857   19.026929    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.237269    2.566919   18.942368    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861385    4.363098   10.103886    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674399    6.609284   10.111564    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191832    8.428755   10.838677    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.361827    6.248191   10.811046    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831900    8.063824   11.533707    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075558    5.888580   11.508910    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.510313    7.728942   12.485823    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754622    5.496916   12.477466    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.248733    7.326207   13.270724    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488682    5.096063   13.256745    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.965679    6.959694   14.069157    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175885    4.739702   14.086856    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.697819    6.587338   14.955645    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874587    4.376015   14.937691    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.406734    6.224257   15.735476    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174310    8.439838   15.739688    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109784    5.834904   16.590428    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898694    8.054852   16.533206    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.757270    5.493618   17.573743    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594026    7.683777   17.475009    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496751    5.130530   18.155363    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.298734    7.281797   18.135857    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.915173    7.087746   18.928439    ( 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 20:33:38  -134.887201  -2.36
iter:   2 20:34:58  -137.139578  -2.72  -2.61
iter:   3 20:36:20  -134.718686  -3.10  -2.07
iter:   4 20:37:45  -134.707209  -4.01  -3.07
iter:   5 20:39:09  -134.704504c -4.47  -3.18
iter:   6 20:40:33  -134.705387c -4.47  -3.24
iter:   7 20:41:59  -134.701830c -4.86  -3.31
iter:   8 20:43:24  -134.701802c -5.04  -3.46
iter:   9 20:44:49  -134.702088c -5.35  -3.63
iter:  10 20:46:14  -134.701091c -5.39  -3.54
iter:  11 20:47:39  -134.700617c -5.61  -3.81
iter:  12 20:49:04  -134.700456c -6.05  -3.95
iter:  13 20:50:29  -134.700356c -6.17  -4.04c
iter:  14 20:51:55  -134.700346c -6.40  -4.13c
iter:  15 20:53:21  -134.700279c -6.55  -4.29c
iter:  16 20:54:47  -134.700400c -6.74  -4.27c
iter:  17 20:56:14  -134.700344c -7.13  -4.34c
iter:  18 20:57:39  -134.700385c -7.20  -4.47c
iter:  19 20:59:06  -134.700415c -7.43c -4.58c

Converged after 19 iterations.

Dipole moment: (-155.934644, 1.275599, 0.012447) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.544732
Potential:      +36.034202
External:        +0.000000
XC:             +68.388611
Entropy (-ST):   -2.532046
Local:           -3.312473
--------------------------
Free energy:   -135.966438
Extrapolated:  -134.700415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44673    1.39934
  0   350     -0.43211    1.33614
  0   351     -0.42132    1.28746
  0   352     -0.40611    1.21629

  1   349     -0.40208    1.19697
  1   350     -0.38664    1.12179
  1   351     -0.37981    1.08802
  1   352     -0.33747    0.87718


Fermi level: -0.36216

No gap

Forces in eV/Ang:
  0 Pd   -0.03323   -0.00251   -0.01944
  1 Pd   -0.01128    0.01640    0.01903
  2 Au    0.01619   -0.05653    0.01411
  3 Pd    0.00067   -0.03696    0.04001
  4 Au    0.01217   -0.01067    0.00781
  5 Au   -0.01874    0.03480   -0.00403
  6 Pd    0.03273   -0.04613   -0.03551
  7 Pd    0.07371   -0.01396   -0.00589
  8 Pd   -0.01835   -0.00646   -0.02125
  9 Pd   -0.02544    0.02091   -0.04480
 10 Pd   -0.01956   -0.01947    0.02256
 11 Pd    0.01226    0.00033    0.02027
 12 Pd    0.03600    0.01984    0.00878
 13 Pd   -0.02629   -0.01806    0.02704
 14 Pd   -0.00756   -0.00343    0.03025
 15 Pd    0.02590   -0.00535   -0.01247
 16 Pd   -0.06646    0.00099    0.03948
 17 Au   -0.00761    0.06878   -0.04186
 18 Au    0.03477   -0.02024    0.00416
 19 Pd   -0.01662    0.03610    0.00047
 20 Pd   -0.04018   -0.00829   -0.08845
 21 Pd    0.00620    0.03314   -0.05655
 22 Au    0.02290    0.03445   -0.06309
 23 Pd    0.03526    0.00145    0.03494
 24 Pd   -0.02733    0.01420    0.01777
 25 Pd   -0.01468    0.03607   -0.00363
 26 Pd    0.03324    0.00351    0.05016
 27 Pd    0.03626    0.01145    0.02459
 28 Pd   -0.00013    0.02725    0.04067
 29 Pd   -0.01058   -0.02838    0.05422
 30 Pd    0.04241   -0.06066   -0.03363
 31 Pd   -0.00729    0.00098   -0.02940
 32 Au   -0.00194    0.01536   -0.04337
 33 Pd   -0.02301    0.04799    0.01290
 34 Au    0.01972    0.01346   -0.03141
 35 Pd    0.01461   -0.01450    0.02591
 36 Au    0.04518    0.02524   -0.04708
 37 Pd   -0.02672   -0.05146   -0.01593
 38 Pd    0.00024   -0.04502    0.04615
 39 Pd    0.01788    0.01345    0.06367
 40 Pd   -0.07718   -0.00121    0.00280
 41 Pd   -0.05369    0.08635    0.05573
 42 Au    0.02065   -0.03224    0.01370
 43 Pd    0.01866   -0.01814   -0.01144
 44 Pd   -0.01777    0.00086   -0.02791
 45 Pd   -0.00751    0.01707   -0.03226
 46 Pd   -0.00894   -0.07813   -0.00539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356852   -0.047182   10.080084    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143118    2.143302   10.086587    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579313    4.035880   10.699269    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.762870    1.831287   10.846536    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.303931    3.693137   11.467214    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.459678    1.442625   11.461065    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952987    3.319976   12.499634    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158401    1.131950   12.491231    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692094    2.931941   13.273318    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897562    0.761188   13.285261    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386258    2.565470   14.073109    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592481    0.399748   14.083733    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079528    2.193181   14.928997    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286508    0.025239   14.941324    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807557    1.822467   15.703231    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593094    4.006817   15.715105    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503831    1.447644   16.520597    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.335754    3.686695   16.626863    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186782    1.085302   17.554042    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026823    3.268920   17.384219    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896417    0.756265   18.155306    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671275    2.923461   18.148320    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.562552    0.378580   19.022114    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.247894    2.565842   18.946402    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859650    4.366152   10.100596    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672981    6.611498   10.106129    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193838    8.429711   10.840531    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366500    6.249255   10.812712    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.833003    8.065768   11.540532    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075434    5.885409   11.518260    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.516072    7.721678   12.478550    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753810    5.497023   12.472272    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.250867    7.326979   13.267806    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487601    5.100184   13.260694    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967898    6.960941   14.069529    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177915    4.739081   14.090952    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.699717    6.590473   14.947892    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870851    4.371998   14.933175    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.405177    6.222881   15.740661    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175446    8.441210   15.744107    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100527    5.836010   16.592002    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892343    8.061666   16.540294    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.759284    5.489715   17.565133    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594630    7.682237   17.468793    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.494729    5.130868   18.155382    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297845    7.285381   18.136286    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.918555    7.074874   18.929953    ( 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 21:01:13  -134.733078  -2.98
iter:   2 21:02:40  -135.044102  -3.52  -2.98
iter:   3 21:04:07  -134.711803c -3.87  -2.47
iter:   4 21:05:36  -134.706722c -4.74  -3.23
iter:   5 21:07:04  -134.706214c -5.03  -3.46
iter:   6 21:08:33  -134.706185c -5.28  -3.52
iter:   7 21:10:01  -134.706057c -5.34  -3.63
iter:   8 21:11:29  -134.706345c -5.60  -3.78
iter:   9 21:12:58  -134.706972c -5.79  -3.86
iter:  10 21:14:28  -134.706219c -6.05  -3.65
iter:  11 21:15:57  -134.706160c -6.25  -4.02c
iter:  12 21:17:26  -134.706305c -6.39  -4.14c
iter:  13 21:18:54  -134.706249c -6.81  -4.21c
iter:  14 21:20:22  -134.706300c -7.05  -4.33c
iter:  15 21:21:52  -134.706279c -6.79  -4.39c
iter:  16 21:23:21  -134.706325c -7.14  -4.20c
iter:  17 21:24:50  -134.706266c -7.43c -4.54c

Converged after 17 iterations.

Dipole moment: (-155.989118, 1.244104, 0.012532) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.180197
Potential:      +35.759781
External:        +0.000000
XC:             +68.309951
Entropy (-ST):   -2.536753
Local:           -3.327424
--------------------------
Free energy:   -135.974642
Extrapolated:  -134.706266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44418    1.40211
  0   350     -0.43076    1.34436
  0   351     -0.41815    1.28763
  0   352     -0.40384    1.22077

  1   349     -0.39905    1.19785
  1   350     -0.38382    1.12372
  1   351     -0.37663    1.08818
  1   352     -0.33555    0.88351


Fermi level: -0.35895

No gap

Forces in eV/Ang:
  0 Pd   -0.00653   -0.00110    0.00139
  1 Pd    0.00321   -0.00289    0.01014
  2 Au   -0.00765    0.00189   -0.01472
  3 Pd   -0.00729   -0.01336    0.00086
  4 Au    0.00912   -0.00285    0.00637
  5 Au    0.01637   -0.01070   -0.00267
  6 Pd    0.00666   -0.01261   -0.00535
  7 Pd    0.00945   -0.00305    0.01274
  8 Pd   -0.00479    0.00134    0.00488
  9 Pd   -0.00491    0.00586    0.01377
 10 Pd   -0.00016   -0.01762    0.00104
 11 Pd    0.01164    0.00019   -0.00080
 12 Pd    0.00713   -0.00116    0.00710
 13 Pd    0.00100   -0.00055    0.01695
 14 Pd   -0.00397    0.00797   -0.01590
 15 Pd    0.00544   -0.00469   -0.03004
 16 Pd   -0.00751    0.01125    0.01472
 17 Au   -0.01205   -0.00572    0.00109
 18 Au   -0.01334    0.01317    0.01047
 19 Pd   -0.00746    0.02233    0.00971
 20 Pd   -0.00159   -0.00613   -0.02325
 21 Pd    0.00657    0.01130   -0.02451
 22 Au   -0.01038    0.01519   -0.02795
 23 Pd    0.01613    0.01450    0.00490
 24 Pd   -0.00526    0.00362    0.01425
 25 Pd   -0.00692    0.00520    0.00619
 26 Pd    0.01132    0.00082    0.00313
 27 Pd    0.01314   -0.00464   -0.00190
 28 Pd    0.01445    0.01469    0.02366
 29 Pd   -0.00718   -0.02132    0.03210
 30 Pd    0.01425   -0.00168   -0.01850
 31 Pd   -0.00172   -0.00697   -0.01848
 32 Au    0.00247    0.00323    0.02781
 33 Pd   -0.00397    0.01129    0.00417
 34 Au    0.01110    0.00927    0.00976
 35 Pd    0.00715   -0.00678   -0.00800
 36 Au   -0.00884    0.01190    0.00119
 37 Pd   -0.00151   -0.00878   -0.00604
 38 Pd    0.00600   -0.00274   -0.00186
 39 Pd   -0.00088   -0.00770   -0.01088
 40 Pd   -0.01034    0.01285   -0.00523
 41 Pd   -0.01919    0.00515    0.00575
 42 Au   -0.00972    0.00600   -0.00158
 43 Pd    0.01013   -0.01254   -0.00608
 44 Pd   -0.00402   -0.00875   -0.00268
 45 Pd   -0.00497    0.00110   -0.00304
 46 Pd   -0.01103   -0.02495   -0.01085

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    49.120    49.119   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    194.748   194.748   1.3% ||
Hamiltonian:                                34.826     0.164   0.0% |
 Atomic:                                    10.640     9.595   0.1% |
  XC Correction:                             1.044     1.044   0.0% |
 Calculate atomic Hamiltonians:             16.978    16.978   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.088     0.088   0.0% |
 XC 3D grid:                                 6.935     6.935   0.0% |
LCAO initialization:                       164.798     0.398   0.0% |
 LCAO eigensolver:                           8.017     0.004   0.0% |
  Calculate projections:                     0.083     0.083   0.0% |
  DenseAtomicCorrection:                     0.071     0.071   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           0.689     0.689   0.0% |
  Potential matrix:                          7.049     7.049   0.0% |
  Sum over cells:                            0.099     0.099   0.0% |
 LCAO to grid:                             154.715   154.715   1.1% |
 Set positions (LCAO WFS):                   1.667     0.364   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.944     0.944   0.0% |
  ST tci:                                    0.286     0.286   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                1.320     1.320   0.0% |
Redistribute:                                0.077     0.077   0.0% |
SCF-cycle:                               13926.290   233.088   1.6% ||
 Davidson:                               11848.819  2141.774  14.8% |-----|
  Apply H:                                1224.567  1197.756   8.3% |--|
   HMM T:                                   26.812    26.812   0.2% |
  Subspace diag:                          2006.630     0.057   0.0% |
   calc_h_matrix:                         1519.719   312.994   2.2% ||
    Apply H:                              1206.725  1179.384   8.2% |--|
     HMM T:                                 27.341    27.341   0.2% |
   diagonalize:                             35.545    35.545   0.2% |
   rotate_psi:                             451.308   451.308   3.1% ||
  calc. matrices:                         4331.712  1898.252  13.2% |----|
   Apply H:                               2433.460  2380.175  16.5% |------|
    HMM T:                                  53.285    53.285   0.4% |
  diagonalize:                            1378.744  1378.744   9.6% |---|
  rotate_psi:                              765.393   765.393   5.3% |-|
 Density:                                 1182.764     0.014   0.0% |
  Atomic density matrices:                   2.922     2.922   0.0% |
  Mix:                                     485.896   485.896   3.4% ||
  Multipole moments:                         0.205     0.205   0.0% |
  Pseudo density:                          693.728   693.717   4.8% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              619.770     3.606   0.0% |
  Atomic:                                   81.951    59.389   0.4% |
   XC Correction:                           22.561    22.561   0.2% |
  Calculate atomic Hamiltonians:           385.308   385.308   2.7% ||
  Communicate:                               0.107     0.107   0.0% |
  Poisson:                                   1.880     1.880   0.0% |
  XC 3D grid:                              146.918   146.918   1.0% |
 Orthonormalize:                            41.848     0.004   0.0% |
  calc_s_matrix:                             7.074     7.074   0.0% |
  inverse-cholesky:                          0.716     0.716   0.0% |
  projections:                              23.964    23.964   0.2% |
  rotate_psi_s:                             10.090    10.090   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      64.184    64.184   0.4% |
-------------------------------------------------------------------
Total:                                             14435.364 100.0%

Memory usage: 1.28 GiB
Date: Wed Mar 22 21:25:18 2023
