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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 01:08:38 2023
Arch:   x86_64
Pid:    62483
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: -10381091.531122

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: 222.38 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Au        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Au                   
        Au             Pd             Au          
                PPd            PPd                
          Pd             Au             Pd        
                   Pd     Pd      Au              
             Au     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    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 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 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     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 Au     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 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 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 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 Au     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 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 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 Au    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     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:12:25  -177.052384
iter:   2 01:13:48  -165.695454  -1.32  -1.21
iter:   3 01:14:59  -158.906438  -1.53  -1.27
iter:   4 01:16:20  -158.418342  -0.56  -1.32
iter:   5 01:17:52  -149.248392  -1.31  -1.58
iter:   6 01:19:09  -141.623694  -2.05  -1.74
iter:   7 01:20:17  -139.543580  -2.21  -1.83
iter:   8 01:21:30  -138.590538  -2.41  -1.87
iter:   9 01:22:42  -138.043581  -2.41  -1.96
iter:  10 01:23:58  -137.627421  -2.47  -2.04
iter:  11 01:25:26  -137.436833  -3.07  -2.21
iter:  12 01:26:47  -137.320103c -3.11  -2.31
iter:  13 01:28:13  -137.177422c -3.38  -2.37
iter:  14 01:29:38  -137.160741c -3.21  -2.50
iter:  15 01:31:30  -137.154430c -3.73  -2.58
iter:  16 01:32:48  -137.056854c -3.72  -2.62
iter:  17 01:33:54  -137.033182c -3.94  -2.85
iter:  18 01:34:58  -137.030683c -4.28  -3.01
iter:  19 01:36:14  -137.032717c -4.71  -3.06
iter:  20 01:37:35  -137.033779c -4.81  -3.10
iter:  21 01:38:56  -137.054677c -4.65  -3.18
iter:  22 01:40:15  -137.032197c -4.94  -2.98
iter:  23 01:41:29  -137.031153c -5.44  -3.41
iter:  24 01:42:38  -137.030493c -5.75  -3.57
iter:  25 01:43:42  -137.030089c -5.68  -3.70
iter:  26 01:44:48  -137.029971c -6.08  -3.78
iter:  27 01:45:50  -137.030386c -5.86  -3.88
iter:  28 01:47:00  -137.029837c -6.36  -3.71
iter:  29 01:47:57  -137.029657c -6.74  -3.89
iter:  30 01:48:56  -137.029524c -6.51  -4.08c
iter:  31 01:50:07  -137.029456c -6.59  -4.18c
iter:  32 01:51:04  -137.029485c -7.17  -4.28c
iter:  33 01:52:16  -137.029476c -7.22  -4.33c
iter:  34 01:53:40  -137.029565c -7.15  -4.34c
iter:  35 01:55:36  -137.029508c -7.03  -4.17c
iter:  36 01:57:17  -137.029492c -7.82c -4.68c

Converged after 36 iterations.

Dipole moment: (-156.442318, 0.863151, -0.001398) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -223.385696
Potential:      +23.237121
External:        +0.000000
XC:             +67.910599
Entropy (-ST):   -2.643029
Local:           -3.470001
--------------------------
Free energy:   -138.351006
Extrapolated:  -137.029492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.34330    1.50845
  0   358     -0.32336    1.43086
  0   359     -0.30821    1.36720
  0   360     -0.27539    1.21754

  1   357     -0.26894    1.18665
  1   358     -0.25338    1.11060
  1   359     -0.23269    1.00760
  1   360     -0.22890    0.98866


Fermi level: -0.23117

No gap

Forces in eV/Ang:
  0 Pd    0.12312   -0.07459    0.46123
  1 Pd    0.16254   -0.14608    0.37646
  2 Pd   -0.01257    0.02549   -0.15974
  3 Pd   -0.12520    0.04009   -0.05461
  4 Au   -0.08540   -0.06191   -0.83896
  5 Pd    0.07162   -0.06385   -0.35266
  6 Pd   -0.07718   -0.16366   -0.16938
  7 Pd   -0.01150   -0.13346   -0.05752
  8 Au    0.08201   -0.22459    0.06832
  9 Pd   -0.19639   -0.08970    0.15673
 10 Pd   -0.02122   -0.27601    0.31057
 11 Pd    0.07518    0.12387    0.24361
 12 Pd   -0.04890   -0.23075   -0.20841
 13 Pd    0.10879    0.40570   -0.32791
 14 Pd    0.08174   -0.01483   -0.16159
 15 Pd   -0.03221   -0.24907    0.19673
 16 Pd    0.05964    0.12454    0.06737
 17 Pd   -0.08394   -0.25858    0.23171
 18 Pd   -0.11321    0.02255    0.23344
 19 Au   -0.01449    0.13705    0.60241
 20 Au   -0.02552   -0.10771    0.42741
 21 Pd    0.26440    0.05139   -0.06023
 22 Pd   -0.02818    0.13496   -0.34927
 23 Pd   -0.12169    0.05828   -0.47167
 24 Pd    0.02556   -0.16001    0.28339
 25 Pd    0.23505   -0.05870    0.23510
 26 Pd   -0.16801    0.06402    0.08059
 27 Pd   -0.07255    0.16845    0.05686
 28 Au   -0.12122    0.23034   -0.73026
 29 Pd   -0.16674    0.12526   -0.43805
 30 Pd    0.25472    0.22556   -0.19862
 31 Au   -0.09665   -0.03160   -0.35904
 32 Pd    0.02975    0.21091   -0.19360
 33 Pd    0.09966    0.03113   -0.13629
 34 Pd   -0.21534    0.15761    0.29359
 35 Au    0.22004   -0.01151    0.14357
 36 Au   -0.23865    0.04334   -0.11596
 37 Pd   -0.06413   -0.05451    0.07352
 38 Au    0.20279    0.00249    0.06443
 39 Pd    0.02937    0.07700   -0.21343
 40 Pd    0.19396    0.09466    0.24922
 41 Pd   -0.07742   -0.05657    0.00915
 42 Pd   -0.02840   -0.11390    0.38690
 43 Au   -0.03077    0.19806    0.95090
 44 Pd    0.05049   -0.20729    0.07015
 45 Pd    0.14051   -0.09061    0.09045
 46 Pd   -0.15080    0.14619   -0.36630
 47 Pd   -0.07798   -0.02399   -0.41765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293198   -0.007459   10.046123    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092326    2.184037   10.037646    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586850    4.033399   10.803413    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780401    1.836214   10.813926    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272346    3.658218   11.554877    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492862    1.459379   11.603508    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965948    3.281602   12.441222    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177329    1.085976   12.452407    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698714    2.909068   13.284379    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875688    0.723911   13.293220    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381170    2.537485   14.127990    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595625    0.378828   14.121294    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071182    2.175570   14.895478    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291765    0.040570   14.883529    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801094    1.830721   15.719547    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584886    4.005942   15.755379    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491663    1.478217   16.561830    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272491    3.638550   16.578264    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167158    1.101578   17.397823    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.972216    3.311673   17.434720    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892775    0.722110   18.236607    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716953    2.936666   18.187844    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585289    0.379937   18.978326    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371124    2.570914   18.966086    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873814    4.381289   10.028339    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689950    6.590065   10.023510    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161678    8.434541   10.827445    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376038    6.246339   10.825073    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.859136    8.084732   11.565747    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059398    5.875579   11.594968    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.589509    7.717814   12.438298    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.759186    5.493453   12.422256    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283861    7.349908   13.258186    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495665    5.133285   13.263918    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.952131    6.978137   14.126292    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.200483    4.762580   14.111290    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.642579    6.600269   14.904723    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864845    4.391839   14.923672    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.403572    6.229743   15.742149    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181416    8.435839   15.714363    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095468    5.872519   16.580015    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863517    8.056041   16.556008    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766012    5.485222   17.413170    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.560960    7.715064   17.469570    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490749    5.109442   18.200881    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294937    7.319756   18.202911    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.163399    4.778350   18.976623    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965867    6.959977   18.971487    ( 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 01:59:14  -145.155914  -1.34
iter:   2 02:00:39  -142.000980  -1.57  -1.81
iter:   3 02:02:10  -141.294268  -2.16  -1.98
iter:   4 02:03:26  -138.687628  -2.64  -1.95
iter:   5 02:04:51  -137.856977  -3.10  -2.19
iter:   6 02:06:20  -137.573740  -3.14  -2.42
iter:   7 02:07:34  -137.500007c -3.54  -2.57
iter:   8 02:08:52  -137.470551c -3.56  -2.70
iter:   9 02:10:05  -137.467562c -3.92  -2.84
iter:  10 02:11:33  -137.457399c -4.28  -2.89
iter:  11 02:12:44  -137.458923c -4.64  -3.01
iter:  12 02:14:06  -137.453537c -4.62  -3.05
iter:  13 02:15:35  -137.450651c -4.68  -3.15
iter:  14 02:17:27  -137.450914c -4.99  -3.33
iter:  15 02:18:51  -137.450186c -5.25  -3.44
iter:  16 02:20:04  -137.451750c -5.48  -3.55
iter:  17 02:21:20  -137.450465c -5.31  -3.48
iter:  18 02:22:43  -137.449675c -5.61  -3.60
iter:  19 02:24:02  -137.449307c -6.00  -3.75
iter:  20 02:25:30  -137.449200c -6.36  -3.95
iter:  21 02:26:52  -137.449117c -6.47  -4.02c
iter:  22 02:28:20  -137.449165c -6.50  -4.10c
iter:  23 02:29:30  -137.449053c -6.76  -4.08c
iter:  24 02:30:56  -137.449004c -7.06  -4.16c
iter:  25 02:32:06  -137.448999c -7.13  -4.24c
iter:  26 02:33:35  -137.448974c -7.27  -4.31c
iter:  27 02:34:47  -137.448975c -7.20  -4.42c
iter:  28 02:35:51  -137.449009c -7.40c -4.53c

Converged after 28 iterations.

Dipole moment: (-158.810979, -0.668422, -0.004020) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -232.356386
Potential:      +30.928478
External:        +0.000000
XC:             +68.710755
Entropy (-ST):   -2.639350
Local:           -3.412181
--------------------------
Free energy:   -138.768684
Extrapolated:  -137.449009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35254    1.51453
  0   358     -0.32671    1.41341
  0   359     -0.30554    1.32200
  0   360     -0.27944    1.20063

  1   357     -0.27807    1.19403
  1   358     -0.25919    1.10177
  1   359     -0.23923    1.00236
  1   360     -0.23187    0.96557


Fermi level: -0.23876

No gap

Forces in eV/Ang:
  0 Pd    0.08386   -0.00764    0.14814
  1 Pd    0.11079   -0.14716    0.12747
  2 Pd    0.00578   -0.05995   -0.07829
  3 Pd   -0.01117    0.02675   -0.00069
  4 Au   -0.07405    0.02154   -0.32208
  5 Pd   -0.02106    0.03580   -0.18364
  6 Pd   -0.09574   -0.00305    0.05516
  7 Pd   -0.06524    0.14588   -0.00188
  8 Au    0.05390    0.00647   -0.10001
  9 Pd    0.04201   -0.04640   -0.03059
 10 Pd    0.05915    0.09105   -0.08290
 11 Pd    0.00325   -0.08565   -0.04478
 12 Pd    0.04376    0.03301    0.06726
 13 Pd   -0.01652   -0.08505    0.08653
 14 Pd   -0.12191   -0.02103    0.14332
 15 Pd   -0.02445    0.07491    0.00121
 16 Pd    0.02029   -0.13766   -0.02702
 17 Pd    0.11474   -0.06450   -0.06812
 18 Pd    0.08712   -0.06686    0.11970
 19 Au    0.08101   -0.13182    0.27876
 20 Au   -0.08708    0.08617    0.13682
 21 Pd   -0.00639   -0.02207   -0.01468
 22 Pd   -0.09608    0.14431   -0.13303
 23 Pd   -0.05483    0.00057   -0.15383
 24 Pd   -0.00982   -0.12645    0.06484
 25 Pd    0.17564   -0.02462    0.06527
 26 Pd   -0.02975    0.03245    0.00154
 27 Pd    0.00322    0.01450   -0.00677
 28 Au   -0.04323    0.08669   -0.27540
 29 Pd   -0.10668    0.05349   -0.18983
 30 Pd   -0.11402    0.05210    0.08336
 31 Au   -0.12821    0.10350    0.07818
 32 Pd    0.02306   -0.05305   -0.02376
 33 Pd    0.09125   -0.06784    0.00113
 34 Pd   -0.02284    0.06607   -0.10954
 35 Au   -0.00698   -0.10563   -0.12334
 36 Au    0.12194    0.02483    0.08843
 37 Pd    0.01101   -0.07673    0.05304
 38 Au   -0.15473    0.11387    0.03833
 39 Pd   -0.04048    0.09192    0.09813
 40 Pd    0.07560   -0.03760    0.01169
 41 Pd    0.04872    0.03123    0.00729
 42 Pd    0.12462   -0.01601    0.19542
 43 Au    0.10513   -0.09174    0.32289
 44 Pd   -0.02131    0.02626    0.01195
 45 Pd    0.00047    0.02001    0.02020
 46 Pd   -0.13876    0.10783   -0.12808
 47 Pd    0.00680   -0.01494   -0.14910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306381   -0.010090   10.074911    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109741    2.162480   10.061956    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587283    4.026535   10.790093    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776190    1.840437   10.812609    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261231    3.659494   11.495983    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491864    1.462381   11.572764    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952326    3.277531   12.444245    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168974    1.101067   12.450877    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.707253    2.904804   13.273510    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876470    0.716130   13.292960    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388031    2.542557   14.124710    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597724    0.370995   14.121233    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075509    2.174461   14.899123    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292169    0.039170   14.886869    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787811    1.827778   15.733686    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581126    4.009618   15.759968    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495527    1.463945   16.559997    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284835    3.624713   16.575039    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175415    1.093790   17.417943    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981943    3.298408   17.482902    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.881394    0.730374   18.263227    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722125    2.935087   18.184663    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572731    0.400889   18.953939    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361575    2.572300   18.936356    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873172    4.361988   10.042779    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.717047    6.585686   10.036914    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154196    8.440011   10.829454    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374800    6.251940   10.825516    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.851037    8.100687   11.515098    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042399    5.885043   11.561530    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.581107    7.729368   12.444161    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.741097    5.505584   12.423858    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287393    7.348083   13.250870    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509237    5.125569   13.260983    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.944439    6.989892   14.119322    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.204582    4.749212   14.099225    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.652326    6.604329   14.913081    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864764    4.381088   14.931911    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.388947    6.243929   15.748358    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177055    8.448983   15.721725    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109225    5.869989   16.587087    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867815    8.058640   16.557119    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780836    5.480666   17.446147    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573311    7.708148   17.531090    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489244    5.108025   18.203947    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.298165    7.320195   18.207458    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.142778    4.795028   18.952466    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964952    6.957582   18.943564    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:37:46  -140.458846  -1.81
iter:   2 02:39:09  -139.384452  -1.96  -2.01
iter:   3 02:40:36  -138.294489  -2.70  -2.19
iter:   4 02:42:07  -137.997137  -3.22  -2.29
iter:   5 02:43:32  -137.639011  -3.71  -2.40
iter:   6 02:44:46  -137.603718  -3.80  -2.79
iter:   7 02:46:00  -137.592021c -4.37  -2.91
iter:   8 02:47:09  -137.585241c -4.17  -3.03
iter:   9 02:48:08  -137.584102c -4.62  -3.19
iter:  10 02:49:09  -137.586653c -5.04  -3.30
iter:  11 02:50:13  -137.590591c -4.89  -3.30
iter:  12 02:51:21  -137.583049c -5.12  -3.22
iter:  13 02:52:32  -137.583111c -5.41  -3.60
iter:  14 02:53:38  -137.582838c -5.96  -3.67
iter:  15 02:55:01  -137.582570c -6.04  -3.79
iter:  16 02:56:24  -137.582592c -5.86  -3.88
iter:  17 02:57:41  -137.582708c -6.17  -3.96
iter:  18 02:59:05  -137.582370c -6.54  -3.88
iter:  19 03:00:14  -137.582365c -6.90  -4.19c
iter:  20 03:01:40  -137.582337c -6.76  -4.25c
iter:  21 03:02:57  -137.582313c -7.01  -4.37c
iter:  22 03:04:21  -137.582312c -7.26  -4.47c
iter:  23 03:05:55  -137.582316c -7.51c -4.53c

Converged after 23 iterations.

Dipole moment: (-157.243119, -0.159455, -0.002237) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -234.169796
Potential:      +32.252385
External:        +0.000000
XC:             +69.091520
Entropy (-ST):   -2.630922
Local:           -3.440964
--------------------------
Free energy:   -138.897777
Extrapolated:  -137.582316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36311    1.51498
  0   358     -0.33452    1.40244
  0   359     -0.30892    1.29001
  0   360     -0.28841    1.19354

  1   357     -0.28988    1.20058
  1   358     -0.26895    1.09837
  1   359     -0.24887    0.99833
  1   360     -0.23718    0.93992


Fermi level: -0.24921

No gap

Forces in eV/Ang:
  0 Pd    0.03796    0.00478   -0.01105
  1 Pd    0.05751   -0.08751   -0.04634
  2 Pd   -0.05482   -0.00060   -0.02957
  3 Pd    0.03271    0.02141   -0.00438
  4 Au   -0.00868    0.04027   -0.17523
  5 Pd   -0.04518    0.03727   -0.09919
  6 Pd   -0.01415    0.06073    0.09769
  7 Pd   -0.05966    0.08866    0.12795
  8 Au   -0.01255    0.03358   -0.01654
  9 Pd    0.05603    0.03098   -0.04541
 10 Pd    0.00836    0.04319   -0.11895
 11 Pd   -0.03187   -0.00404   -0.10959
 12 Pd    0.02594    0.02976    0.10640
 13 Pd   -0.01019   -0.05517    0.11042
 14 Pd   -0.02069   -0.00259    0.05699
 15 Pd    0.01802    0.02200   -0.05128
 16 Pd    0.03699   -0.09661   -0.14467
 17 Pd    0.09246    0.04025   -0.15704
 18 Pd    0.03799   -0.05572    0.06296
 19 Au    0.01798    0.00734    0.14074
 20 Au   -0.04173    0.00045    0.11094
 21 Pd   -0.04127   -0.00090    0.00299
 22 Pd   -0.09172    0.08299    0.00861
 23 Pd   -0.00832   -0.00295   -0.02547
 24 Pd   -0.00342   -0.05305    0.01538
 25 Pd    0.08891   -0.03317    0.02075
 26 Pd    0.02394   -0.00758   -0.01568
 27 Pd   -0.00243   -0.02457   -0.01916
 28 Au    0.01493   -0.02401   -0.14117
 29 Pd   -0.01880   -0.00361   -0.09459
 30 Pd   -0.12031   -0.02296    0.13188
 31 Au   -0.05606    0.06277    0.11766
 32 Pd   -0.03256   -0.04657    0.05512
 33 Pd   -0.00923   -0.02463   -0.02121
 34 Pd    0.03474   -0.03951   -0.10151
 35 Au   -0.04501    0.04883   -0.07295
 36 Au    0.00793   -0.03630    0.10180
 37 Pd    0.03365    0.00129    0.06220
 38 Au    0.03541   -0.00929    0.00257
 39 Pd   -0.01475   -0.01991    0.10269
 40 Pd   -0.00511   -0.08893   -0.19234
 41 Pd    0.05295   -0.00082   -0.03721
 42 Pd    0.07508    0.00175    0.06275
 43 Au    0.02727   -0.06018    0.16698
 44 Pd   -0.00850    0.02517   -0.00199
 45 Pd    0.00338    0.04426    0.01067
 46 Pd   -0.08915    0.04186   -0.01763
 47 Pd    0.02550    0.03227    0.00199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319845   -0.011582   10.092328    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128697    2.137268   10.070572    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578548    4.023956   10.777344    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777701    1.846233   10.810518    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253875    3.665482   11.430482    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485361    1.468586   11.538659    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943175    3.282966   12.458447    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155801    1.119444   12.469711    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.710099    2.904899   13.267376    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882687    0.716416   13.288040    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391910    2.547301   14.109193    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594691    0.368978   14.107522    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080697    2.175175   14.914371    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292394    0.036057   14.900786    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780210    1.825904   15.746190    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581920    4.010821   15.756762    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503953    1.444508   16.537244    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303428    3.621333   16.552267    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183176    1.082007   17.439993    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988657    3.296129   17.534778    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.869590    0.732249   18.298627    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721800    2.935073   18.182878    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552438    0.424957   18.939705    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354375    2.573310   18.912572    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872753    4.342989   10.055647    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.746176    6.577668   10.049458    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152280    8.442085   10.829043    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372775    6.252973   10.823528    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.848149    8.107103   11.460149    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.029712    5.890367   11.525710    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562367    7.734034   12.464544    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.723105    5.520169   12.437719    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284150    7.343159   13.253592    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.514992    5.118896   13.254278    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.943425    6.990960   14.104772    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.202528    4.751203   14.084771    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.653994    6.600922   14.930995    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869096    4.375947   14.946396    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.391578    6.248435   15.752363    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173333    8.452510   15.737862    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.117167    5.856235   16.563284    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876850    8.058726   16.551804    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798559    5.477279   17.475918    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.582352    7.698726   17.598104    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488039    5.108240   18.205996    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.302222    7.326025   18.212455    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.117624    4.810933   18.933889    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967425    6.961344   18.925739    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:08:31  -139.106965  -1.91
iter:   2 03:09:47  -146.225246  -1.98  -2.17
iter:   3 03:11:08  -138.845029  -2.36  -1.85
iter:   4 03:12:36  -137.801706  -3.00  -2.27
iter:   5 03:14:05  -137.694403  -3.52  -2.66
iter:   6 03:15:28  -137.688028c -4.10  -2.86
iter:   7 03:16:49  -137.665500c -4.27  -2.92
iter:   8 03:18:04  -137.661637c -4.33  -3.12
iter:   9 03:19:24  -137.661124c -4.90  -3.27
iter:  10 03:21:11  -137.661574c -5.05  -3.35
iter:  11 03:22:36  -137.659912c -5.14  -3.38
iter:  12 03:23:58  -137.659282c -5.19  -3.58
iter:  13 03:25:30  -137.659082c -5.78  -3.74
iter:  14 03:26:56  -137.659343c -6.05  -3.81
iter:  15 03:28:20  -137.658865c -5.98  -3.77
iter:  16 03:29:39  -137.658770c -6.13  -3.94
iter:  17 03:30:56  -137.658774c -6.28  -4.08c
iter:  18 03:31:54  -137.658751c -6.84  -4.15c
iter:  19 03:33:04  -137.658749c -7.03  -4.25c
iter:  20 03:34:29  -137.658795c -6.95  -4.31c
iter:  21 03:35:35  -137.658766c -7.14  -4.32c
iter:  22 03:36:55  -137.658762c -7.38  -4.44c
iter:  23 03:38:03  -137.658769c -7.66c -4.54c

Converged after 23 iterations.

Dipole moment: (-156.238537, 0.204682, -0.003971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -237.420004
Potential:      +34.786208
External:        +0.000000
XC:             +69.713841
Entropy (-ST):   -2.616503
Local:           -3.430563
--------------------------
Free energy:   -138.967021
Extrapolated:  -137.658769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37562    1.51164
  0   358     -0.34843    1.40445
  0   359     -0.31486    1.25535
  0   360     -0.30221    1.19534

  1   357     -0.30308    1.19950
  1   358     -0.28230    1.09802
  1   359     -0.26146    0.99413
  1   360     -0.24402    0.90719


Fermi level: -0.26263

No gap

Forces in eV/Ang:
  0 Pd   -0.01520    0.00111   -0.01623
  1 Pd   -0.00548    0.00117   -0.06040
  2 Pd   -0.05871    0.03376    0.02258
  3 Pd    0.03804   -0.00496    0.00088
  4 Au    0.05737   -0.00655   -0.04031
  5 Pd   -0.01390    0.01583   -0.02139
  6 Pd    0.00680    0.04470    0.04275
  7 Pd   -0.01347   -0.00512    0.07059
  8 Au   -0.04459    0.06049    0.02615
  9 Pd   -0.00017    0.01902   -0.00170
 10 Pd   -0.01918    0.01222   -0.10042
 11 Pd   -0.03806    0.00449   -0.10107
 12 Pd    0.02042    0.02669    0.09279
 13 Pd   -0.01121   -0.04076    0.08852
 14 Pd    0.03172   -0.01103    0.02074
 15 Pd    0.06863   -0.03288   -0.03987
 16 Pd    0.03797    0.00293   -0.07119
 17 Pd    0.00629    0.01047   -0.06999
 18 Pd   -0.02983    0.02141    0.01814
 19 Au   -0.03631    0.06549    0.02176
 20 Au   -0.00686   -0.00487    0.04036
 21 Pd   -0.02350    0.00564   -0.01580
 22 Pd   -0.02193    0.01407    0.05062
 23 Pd    0.02510   -0.00423   -0.02440
 24 Pd   -0.00649    0.03156    0.00270
 25 Pd   -0.01598   -0.02340    0.00346
 26 Pd    0.03075   -0.03987    0.03624
 27 Pd    0.00048   -0.00827    0.00393
 28 Au    0.04548   -0.08040   -0.02627
 29 Pd    0.04100   -0.03076   -0.00434
 30 Pd   -0.03394   -0.01877    0.05865
 31 Au    0.00429   -0.00505    0.03252
 32 Pd   -0.03921    0.03598    0.04010
 33 Pd   -0.07351    0.01109   -0.02927
 34 Pd    0.02322   -0.00447   -0.05945
 35 Au   -0.02241    0.04055   -0.11692
 36 Au    0.00887   -0.01916    0.10220
 37 Pd    0.01313   -0.00076    0.05923
 38 Au    0.01576   -0.04548    0.01452
 39 Pd    0.06820   -0.05674    0.02548
 40 Pd    0.02110   -0.02282   -0.07723
 41 Pd   -0.00573   -0.02016   -0.02570
 42 Pd   -0.02476    0.01936   -0.02468
 43 Au   -0.04872    0.00996    0.02944
 44 Pd    0.01551   -0.01070   -0.02674
 45 Pd    0.02674    0.00290    0.00738
 46 Pd   -0.00710    0.00305    0.01300
 47 Pd    0.00849    0.00425    0.01627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322008   -0.012155   10.097688    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133571    2.130351   10.068272    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569870    4.026899   10.776141    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781933    1.847139   10.810041    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258300    3.665641   11.405911    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482600    1.471838   11.525937    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940615    3.288590   12.466133    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150924    1.123478   12.481144    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706238    2.911581   13.268329    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883401    0.717622   13.287297    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391007    2.549830   14.094227    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589850    0.368337   14.093091    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084583    2.178124   14.928549    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291245    0.030897   14.913992    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781326    1.823794   15.752421    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590112    4.006978   15.752210    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510647    1.440138   16.524686    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308626    3.619787   16.539924    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181566    1.081869   17.448803    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986436    3.302395   17.553074    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.865305    0.732907   18.313475    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719936    2.935642   18.180074    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544803    0.433520   18.939957    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354917    2.573217   18.900982    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871822    4.341136   10.060407    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.752737    6.572800   10.054043    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154549    8.438242   10.833960    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372241    6.253141   10.823877    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.852117    8.100543   11.440271    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.030314    5.888821   11.514364    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554486    7.734354   12.475520    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.718236    5.523388   12.443563    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279262    7.347031   13.257722    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508657    5.118253   13.248947    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.944776    6.992460   14.094571    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.200319    4.754719   14.066385    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.656353    6.598632   14.947571    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871292    4.373478   14.957323    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.392231    6.245378   15.755772    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180804    8.447858   15.744203    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123265    5.851078   16.551347    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877971    8.056473   16.547933    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800148    5.478386   17.482545    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579261    7.697904   17.622079    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489681    5.106395   18.203476    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.306882    7.327189   18.214922    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.109797    4.816293   18.928748    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968615    6.962073   18.920514    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:39:42  -137.772552  -2.62
iter:   2 03:41:07  -137.833963  -3.27  -2.76
iter:   3 03:42:21  -137.916622c -3.60  -2.69
iter:   4 03:43:22  -137.686095c -4.06  -2.55
iter:   5 03:44:24  -137.682388c -4.77  -3.22
iter:   6 03:45:28  -137.680846c -4.85  -3.33
iter:   7 03:46:38  -137.680110c -5.07  -3.48
iter:   8 03:47:49  -137.680071c -5.32  -3.62
iter:   9 03:48:58  -137.680420c -5.63  -3.74
iter:  10 03:50:04  -137.680213c -5.70  -3.72
iter:  11 03:51:11  -137.679672c -5.97  -3.78
iter:  12 03:52:16  -137.679642c -6.31  -4.02c
iter:  13 03:53:28  -137.679521c -6.59  -4.14c
iter:  14 03:54:45  -137.679512c -6.62  -4.22c
iter:  15 03:55:50  -137.679524c -6.64  -4.38c
iter:  16 03:57:11  -137.679549c -7.11  -4.47c
iter:  17 03:58:43  -137.679529c -7.34  -4.30c
iter:  18 04:00:10  -137.679544c -7.59c -4.58c

Converged after 18 iterations.

Dipole moment: (-156.068480, 0.493350, -0.004589) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.023411
Potential:      +36.098100
External:        +0.000000
XC:             +69.975148
Entropy (-ST):   -2.610524
Local:           -3.424119
--------------------------
Free energy:   -138.984806
Extrapolated:  -137.679544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38108    1.50859
  0   358     -0.35583    1.40915
  0   359     -0.31866    1.24374
  0   360     -0.30901    1.19788

  1   357     -0.30795    1.19277
  1   358     -0.28907    1.10044
  1   359     -0.26726    0.99173
  1   360     -0.24854    0.89851


Fermi level: -0.26891

No gap

Forces in eV/Ang:
  0 Pd   -0.01992   -0.00268   -0.00506
  1 Pd    0.00039    0.00345   -0.03300
  2 Pd   -0.00792    0.01750    0.02274
  3 Pd    0.00614   -0.01928    0.00812
  4 Au    0.02010   -0.01383    0.00012
  5 Pd    0.00441    0.00556    0.00184
  6 Pd    0.01550   -0.02072   -0.00803
  7 Pd    0.01639   -0.01602    0.01849
  8 Au   -0.04556    0.01408    0.02882
  9 Pd   -0.01134    0.02286    0.00769
 10 Pd   -0.00419   -0.00880   -0.06783
 11 Pd   -0.02091    0.00870   -0.04652
 12 Pd    0.00447   -0.00084    0.03690
 13 Pd    0.00428   -0.00724    0.04993
 14 Pd    0.03454   -0.01036    0.01065
 15 Pd    0.03999   -0.03363   -0.01832
 16 Pd   -0.00749    0.00292   -0.02233
 17 Pd   -0.00293    0.02317   -0.04187
 18 Pd   -0.01284    0.01202    0.00428
 19 Au   -0.02758    0.02750   -0.00550
 20 Au   -0.00622    0.01244    0.00069
 21 Pd   -0.00187    0.00900   -0.02079
 22 Pd    0.00356   -0.00065    0.03272
 23 Pd    0.01698    0.00237   -0.00183
 24 Pd   -0.01256    0.03475   -0.01533
 25 Pd   -0.02929   -0.00830   -0.02307
 26 Pd    0.01248   -0.01727    0.03153
 27 Pd    0.00867    0.00102    0.01473
 28 Au    0.02592   -0.04092    0.00334
 29 Pd    0.03164   -0.01789    0.00703
 30 Pd    0.00633   -0.01133    0.01451
 31 Au    0.01853   -0.00650    0.03487
 32 Pd   -0.02722    0.02512    0.03168
 33 Pd   -0.03602    0.03052   -0.01746
 34 Pd    0.01755   -0.00370   -0.03447
 35 Au   -0.03068    0.03534   -0.05305
 36 Au   -0.00878   -0.00694    0.04042
 37 Pd    0.00102    0.00513    0.02831
 38 Au    0.03687   -0.03481    0.00208
 39 Pd    0.03799   -0.03190    0.00385
 40 Pd   -0.01240   -0.00289   -0.03467
 41 Pd   -0.00339    0.01747    0.00009
 42 Pd   -0.02018    0.00752   -0.02590
 43 Au   -0.03309    0.02294   -0.00593
 44 Pd   -0.00127   -0.01260   -0.02186
 45 Pd    0.00273   -0.00005   -0.00902
 46 Pd    0.01446   -0.00998    0.02533
 47 Pd    0.00281   -0.00281    0.02131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320089   -0.012710   10.099001    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135321    2.128508   10.063808    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566936    4.029682   10.778704    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783646    1.844702   10.811113    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261697    3.663796   11.398809    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482534    1.473544   11.522412    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941724    3.286759   12.466921    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151872    1.122897   12.486188    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699170    2.915077   13.272078    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882161    0.720884   13.288072    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390573    2.549658   14.080762    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585828    0.368921   14.083052    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086320    2.178835   14.937284    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291514    0.028228   14.924524    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785802    1.821720   15.756159    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597477    4.001769   15.748614    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511101    1.438810   16.518675    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309987    3.622399   16.530879    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179897    1.083184   17.452003    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.982474    3.306877   17.557819    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862973    0.735384   18.317520    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719233    2.936925   18.176385    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543134    0.436104   18.943925    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357156    2.573541   18.897327    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869750    4.345006   10.059590    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.750944    6.570427   10.052074    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156650    8.435129   10.839575    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373404    6.253417   10.826041    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.856439    8.093771   11.434904    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.034367    5.886236   11.511846    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553053    7.733108   12.480425    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.719108    5.523751   12.450296    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274444    7.351166   13.263016    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502668    5.122113   13.245312    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.947453    6.992665   14.086768    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.195382    4.759897   14.054062    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.656353    6.597309   14.957453    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871965    4.373218   14.964040    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.396709    6.240408   15.757034    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187638    8.442834   15.746685    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123236    5.849362   16.543938    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878003    8.058711   16.547182    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798313    5.479614   17.481382    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.574464    7.700490   17.628217    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489717    5.104345   18.199852    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.308266    7.327538   18.214262    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.109402    4.816638   18.930543    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969310    6.961716   18.921573    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:02:20  -137.711391  -3.03
iter:   2 04:04:02  -137.705956  -3.80  -3.03
iter:   3 04:05:21  -137.732553c -4.25  -3.13
iter:   4 04:06:40  -137.690558c -4.60  -2.89
iter:   5 04:07:59  -137.687460c -5.20  -3.35
iter:   6 04:09:14  -137.686776c -5.22  -3.53
iter:   7 04:10:28  -137.686764c -5.38  -3.68
iter:   8 04:11:43  -137.686906c -5.74  -3.84
iter:   9 04:12:59  -137.686914c -6.03  -3.96
iter:  10 04:14:15  -137.687303c -6.10  -3.94
iter:  11 04:15:30  -137.686696c -6.26  -3.79
iter:  12 04:16:46  -137.686542c -6.51  -4.17c
iter:  13 04:18:01  -137.686496c -6.88  -4.30c
iter:  14 04:19:17  -137.686472c -7.16  -4.39c
iter:  15 04:20:33  -137.686453c -7.18  -4.48c
iter:  16 04:21:47  -137.686501c -7.30  -4.52c
iter:  17 04:23:03  -137.686475c -7.46c -4.36c

Converged after 17 iterations.

Dipole moment: (-156.007302, 0.764642, -0.005317) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.668609
Potential:      +36.644811
External:        +0.000000
XC:             +70.071263
Entropy (-ST):   -2.609390
Local:           -3.429245
--------------------------
Free energy:   -138.991170
Extrapolated:  -137.686475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38152    1.50686
  0   358     -0.35806    1.41466
  0   359     -0.31894    1.24081
  0   360     -0.31106    1.20333

  1   357     -0.30739    1.18570
  1   358     -0.28998    1.10046
  1   359     -0.26821    0.99199
  1   360     -0.24962    0.89936


Fermi level: -0.26982

No gap

Forces in eV/Ang:
  0 Pd   -0.00138   -0.00558    0.01501
  1 Pd    0.00848   -0.01660   -0.00422
  2 Pd    0.00056    0.00123    0.02362
  3 Pd   -0.00312   -0.01211    0.01182
  4 Au   -0.00150   -0.01054    0.00811
  5 Pd   -0.00445    0.00181    0.01076
  6 Pd    0.00025   -0.02099   -0.00912
  7 Pd    0.01664   -0.01835   -0.00602
  8 Au   -0.00829   -0.00812    0.00469
  9 Pd   -0.01049   -0.00028    0.01402
 10 Pd    0.00120   -0.01470   -0.03282
 11 Pd    0.00552   -0.00172   -0.01705
 12 Pd   -0.00162    0.00365    0.00262
 13 Pd    0.00328    0.00371    0.01626
 14 Pd    0.00403   -0.00357    0.00815
 15 Pd    0.01618   -0.01510   -0.01695
 16 Pd   -0.00308    0.01098   -0.00306
 17 Pd   -0.00198   -0.00423   -0.02049
 18 Pd   -0.00187    0.00416   -0.00278
 19 Au   -0.00300   -0.00288   -0.01544
 20 Au    0.00419    0.00847   -0.01287
 21 Pd    0.00270    0.00159   -0.01408
 22 Pd   -0.00577    0.01380    0.01320
 23 Pd    0.00271    0.00968   -0.01189
 24 Pd    0.00145    0.01193    0.00350
 25 Pd   -0.00590   -0.00976   -0.00883
 26 Pd   -0.00573    0.00346    0.02547
 27 Pd    0.00181    0.00917    0.01317
 28 Au    0.00237    0.00784    0.01419
 29 Pd    0.00923   -0.00428    0.00741
 30 Pd    0.01507    0.00507    0.00458
 31 Au    0.01567   -0.01724    0.00195
 32 Pd   -0.00877    0.02463    0.01546
 33 Pd   -0.01935    0.01504   -0.00357
 34 Pd    0.00298    0.00880   -0.00969
 35 Au    0.01186   -0.01391   -0.02225
 36 Au    0.00702    0.01340    0.00739
 37 Pd   -0.02655   -0.00794    0.01033
 38 Au    0.00065    0.00286    0.00034
 39 Pd    0.01361   -0.00167   -0.00223
 40 Pd   -0.00256    0.01175   -0.00222
 41 Pd   -0.01377    0.01636    0.01100
 42 Pd   -0.01089   -0.00429   -0.01151
 43 Au    0.00765    0.00182   -0.01680
 44 Pd    0.00055    0.00174   -0.01403
 45 Pd   -0.00796   -0.00435   -0.01192
 46 Pd   -0.00090    0.00081    0.00837
 47 Pd   -0.00831    0.00439   -0.00389

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.688    42.688   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    143.250   143.250   1.2% |
Hamiltonian:                                23.571     0.114   0.0% |
 Atomic:                                     4.067     2.789   0.0% |
  XC Correction:                             1.277     1.277   0.0% |
 Calculate atomic Hamiltonians:             13.395    13.395   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 5.928     5.928   0.1% |
LCAO initialization:                       125.421     0.408   0.0% |
 LCAO eigensolver:                           8.080     0.003   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.521     0.521   0.0% |
  Potential matrix:                          7.390     7.390   0.1% |
  Sum over cells:                            0.059     0.059   0.0% |
 LCAO to grid:                             115.377   115.377   1.0% |
 Set positions (LCAO WFS):                   1.556     0.325   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.858     0.858   0.0% |
  ST tci:                                    0.292     0.292   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.651     0.651   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                               11295.361   671.005   5.7% |-|
 Davidson:                                9253.553  1709.024  14.6% |-----|
  Apply H:                                 943.714   926.735   7.9% |--|
   HMM T:                                   16.979    16.979   0.1% |
  Subspace diag:                          1562.218     0.045   0.0% |
   calc_h_matrix:                         1146.327   258.525   2.2% ||
    Apply H:                               887.802   870.707   7.5% |--|
     HMM T:                                 17.095    17.095   0.1% |
   diagonalize:                             31.324    31.324   0.3% |
   rotate_psi:                             384.522   384.522   3.3% ||
  calc. matrices:                         3429.060  1599.149  13.7% |----|
   Apply H:                               1829.912  1796.161  15.4% |-----|
    HMM T:                                  33.750    33.750   0.3% |
  diagonalize:                             889.803   889.803   7.6% |--|
  rotate_psi:                              719.733   719.733   6.2% |-|
 Density:                                  843.557     0.008   0.0% |
  Atomic density matrices:                   1.874     1.874   0.0% |
  Mix:                                     334.961   334.961   2.9% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          506.582   506.574   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              492.654     2.226   0.0% |
  Atomic:                                   87.302    58.993   0.5% |
   XC Correction:                           28.309    28.309   0.2% |
  Calculate atomic Hamiltonians:           276.388   276.388   2.4% ||
  Communicate:                               0.079     0.079   0.0% |
  Poisson:                                   1.109     1.109   0.0% |
  XC 3D grid:                              125.549   125.549   1.1% |
 Orthonormalize:                            34.592     0.004   0.0% |
  calc_s_matrix:                             6.050     6.050   0.1% |
  inverse-cholesky:                          0.633     0.633   0.0% |
  projections:                              17.670    17.670   0.2% |
  rotate_psi_s:                             10.236    10.236   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.292    56.292   0.5% |
-------------------------------------------------------------------
Total:                                             11687.271 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 04:23:25 2023
