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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 12:46:18 2023
Arch:   x86_64
Pid:    64391
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: 222.05 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             Pd        
                   Au             Pd              
             Au     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                PPd            APd                
          Pd             Au             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             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 Pd     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 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 Au     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 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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 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 Au    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 Au     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 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 12:50:27  -176.933479
iter:   2 12:52:02  -164.850808  -1.33  -1.21
iter:   3 12:53:16  -165.242404  -1.41  -1.27
iter:   4 12:54:26  -191.979501  -0.87  -1.29
iter:   5 12:55:35  -157.698729  -0.75  -1.28
iter:   6 12:56:56  -142.592531  -1.72  -1.71
iter:   7 12:58:06  -139.660812  -1.89  -1.81
iter:   8 12:59:23  -139.778316  -2.43  -1.82
iter:   9 13:00:45  -138.945170  -2.23  -1.89
iter:  10 13:02:08  -137.837585  -2.44  -1.99
iter:  11 13:03:37  -137.215606  -2.76  -2.08
iter:  12 13:04:43  -137.117638  -2.99  -2.16
iter:  13 13:05:58  -136.965766c -2.89  -2.25
iter:  14 13:07:11  -136.947553c -3.17  -2.36
iter:  15 13:08:24  -136.947576c -3.63  -2.45
iter:  16 13:10:00  -136.868001c -3.44  -2.51
iter:  17 13:11:20  -136.871802c -3.62  -2.75
iter:  18 13:12:27  -136.862948c -4.24  -2.90
iter:  19 13:13:25  -136.857415c -4.66  -2.99
iter:  20 13:14:28  -136.856088c -4.60  -3.12
iter:  21 13:15:52  -136.854748c -4.85  -3.24
iter:  22 13:17:26  -136.856391c -5.00  -3.35
iter:  23 13:18:46  -136.853347c -5.53  -3.32
iter:  24 13:20:12  -136.853058c -5.73  -3.44
iter:  25 13:21:47  -136.853046c -5.82  -3.51
iter:  26 13:23:06  -136.853240c -5.89  -3.59
iter:  27 13:24:51  -136.852968c -5.96  -3.64
iter:  28 13:26:10  -136.853668c -6.25  -3.81
iter:  29 13:27:39  -136.853219c -5.93  -3.78
iter:  30 13:29:05  -136.853524c -6.64  -4.03c
iter:  31 13:30:29  -136.853435c -6.89  -4.11c
iter:  32 13:31:55  -136.853395c -7.04  -4.34c
iter:  33 13:33:08  -136.853339c -7.31  -4.45c
iter:  34 13:34:30  -136.853364c -7.77c -4.51c

Converged after 34 iterations.

Dipole moment: (-156.601538, 0.993712, -0.051816) |e|*Ang

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

Kinetic:       -220.440336
Potential:      +20.238435
External:        +0.000000
XC:             +68.097142
Entropy (-ST):   -2.565240
Local:           -3.465985
--------------------------
Free energy:   -138.135984
Extrapolated:  -136.853364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39885    1.58985
  0   358     -0.35849    1.44275
  0   359     -0.33888    1.36060
  0   360     -0.32437    1.29594

  1   357     -0.32188    1.28454
  1   358     -0.31230    1.23995
  1   359     -0.28022    1.08408
  1   360     -0.24935    0.93006


Fermi level: -0.26336

No gap

Forces in eV/Ang:
  0 Pd    0.13211    0.03140    0.33315
  1 Pd    0.06641   -0.05093    0.48271
  2 Pd    0.04397   -0.08085    0.01407
  3 Pd   -0.01528   -0.01453    0.15409
  4 Pd   -0.03075    0.02223   -0.52705
  5 Pd   -0.14733    0.12854   -0.44134
  6 Pd   -0.03193   -0.18148   -0.20198
  7 Pd    0.14784    0.06510   -0.18606
  8 Pd   -0.07607   -0.20111    0.00343
  9 Pd   -0.00521    0.12658   -0.02707
 10 Au   -0.15823   -0.17792    0.04373
 11 Pd   -0.16532    0.28666    0.12978
 12 Pd    0.23783   -0.19877    0.00231
 13 Pd    0.17347    0.21846    0.08492
 14 Pd   -0.13110   -0.01967   -0.18949
 15 Pd   -0.25818   -0.18603   -0.21067
 16 Pd    0.06523   -0.33897   -0.05524
 17 Pd    0.37578   -0.23786    0.16455
 18 Pd    0.15251   -0.09876    0.22292
 19 Pd   -0.05055    0.00174    0.18913
 20 Pd   -0.05362   -0.11328   -0.15462
 21 Au   -0.47009   -0.02418    0.34028
 22 Pd   -0.06826   -0.14270   -0.37427
 23 Au    0.24323   -0.20085    0.12612
 24 Pd   -0.00405   -0.13701    0.32620
 25 Pd    0.06905   -0.06247    0.17930
 26 Pd    0.01274    0.04087    0.12074
 27 Pd    0.08814   -0.04666    0.01344
 28 Pd   -0.22972    0.29083   -0.53774
 29 Pd   -0.20827    0.05476   -0.60137
 30 Au    0.19412    0.29743   -0.37586
 31 Au   -0.10422   -0.36097   -0.49249
 32 Pd    0.06466    0.17743   -0.21146
 33 Pd    0.11229   -0.19032   -0.26525
 34 Au   -0.22582    0.32959    0.10484
 35 Au    0.11985   -0.12934   -0.09503
 36 Au   -0.01360    0.01501    0.38324
 37 Pd    0.03921   -0.40531    0.18029
 38 Au    0.11547    0.25853    0.01833
 39 Pd   -0.01404    0.28481    0.07368
 40 Pd    0.23534   -0.03524    0.44721
 41 Pd   -0.02385    0.06138    0.31580
 42 Pd   -0.23411    0.07258    0.32664
 43 Pd   -0.08030    0.22457    0.41077
 44 Au   -0.11673    0.34604    0.55644
 45 Pd    0.16660    0.14046    0.00648
 46 Pd    0.14310    0.08205   -0.34508
 47 Pd   -0.07793    0.07573   -0.49375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294097    0.003140   10.033315    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082713    2.193552   10.048271    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592503    4.022764   10.820794    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791393    1.830752   10.834795    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277811    3.666632   11.586068    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470966    1.478617   11.594639    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970473    3.279819   12.437962    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193263    1.105833   12.439554    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682907    2.911416   13.277890    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894807    0.745540   13.274840    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367470    2.547294   14.101306    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571575    0.395107   14.109911    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099855    2.178768   14.916551    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298233    0.021846   14.924812    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779810    1.830238   15.716757    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562289    4.012246   15.714639    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492223    1.431867   16.549569    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318464    3.640623   16.571548    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193730    1.089447   17.396772    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968610    3.298141   17.393393    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889965    0.721553   18.178404    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.643504    2.929109   18.227894    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581281    0.352171   18.975826    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.407616    2.545001   19.025865    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870853    4.383589   10.032620    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673349    6.589688   10.017930    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179753    8.432226   10.831461    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392107    6.224828   10.820731    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848287    8.090781   11.584999    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055246    5.868529   11.578636    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.583450    7.725000   12.420574    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758429    5.460516   12.408911    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287352    7.346559   13.256401    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496929    5.111140   13.251022    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.951083    6.995335   14.107417    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.190464    4.750796   14.087430    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.665085    6.597436   14.954644    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875180    4.356759   14.934348    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394839    6.255347   15.737539    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177075    8.456620   15.743075    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099606    5.859529   16.599813    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.868873    8.067836   16.586673    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.745440    5.503870   17.407144    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556008    7.717714   17.415557    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.474027    5.164776   18.249510    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297546    7.342863   18.194514    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.192789    4.771936   18.978744    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965872    6.969949   18.963878    ( 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 13:36:49  -148.309580  -1.19
iter:   2 13:38:14  -172.209024  -1.24  -1.75
iter:   3 13:39:53  -141.720009  -1.63  -1.51
iter:   4 13:41:22  -138.689736  -2.33  -1.96
iter:   5 13:42:46  -138.183223  -2.62  -2.19
iter:   6 13:44:16  -137.440819  -3.21  -2.20
iter:   7 13:45:52  -137.323478  -3.17  -2.51
iter:   8 13:47:12  -137.272220c -3.56  -2.61
iter:   9 13:48:33  -137.256677c -3.64  -2.76
iter:  10 13:49:54  -137.258483c -4.14  -2.86
iter:  11 13:51:15  -137.249850c -4.63  -2.91
iter:  12 13:52:35  -137.242634c -4.52  -2.96
iter:  13 13:53:56  -137.251996c -4.48  -3.10
iter:  14 13:55:17  -137.242352c -4.75  -3.12
iter:  15 13:56:38  -137.241317c -5.02  -3.33
iter:  16 13:57:58  -137.240663c -5.09  -3.50
iter:  17 13:59:17  -137.240891c -5.29  -3.64
iter:  18 14:00:51  -137.240344c -5.77  -3.69
iter:  19 14:02:30  -137.240127c -5.88  -3.74
iter:  20 14:03:42  -137.239703c -6.03  -3.93
iter:  21 14:04:55  -137.239931c -6.56  -4.08c
iter:  22 14:06:06  -137.239708c -6.59  -4.12c
iter:  23 14:07:17  -137.239766c -6.76  -4.24c
iter:  24 14:08:29  -137.239784c -6.83  -4.34c
iter:  25 14:09:39  -137.239887c -7.15  -4.41c
iter:  26 14:11:04  -137.239855c -7.26  -4.41c
iter:  27 14:12:27  -137.239923c -7.22  -4.67c
iter:  28 14:13:50  -137.239840c -7.70c -4.66c

Converged after 28 iterations.

Dipole moment: (-154.337163, 0.690635, -0.056023) |e|*Ang

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

Kinetic:       -228.874062
Potential:      +27.386876
External:        +0.000000
XC:             +69.000137
Entropy (-ST):   -2.566678
Local:           -3.469452
--------------------------
Free energy:   -138.523179
Extrapolated:  -137.239840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40217    1.57597
  0   358     -0.36082    1.42162
  0   359     -0.33987    1.33184
  0   360     -0.32896    1.28246

  1   357     -0.32532    1.26563
  1   358     -0.31933    1.23758
  1   359     -0.28558    1.07333
  1   360     -0.25860    0.93864


Fermi level: -0.27089

No gap

Forces in eV/Ang:
  0 Pd    0.12968    0.05851    0.02471
  1 Pd    0.04650   -0.03898    0.15787
  2 Pd    0.08257   -0.09384   -0.09605
  3 Pd    0.02217    0.00606    0.00419
  4 Pd   -0.03181   -0.01756   -0.28148
  5 Pd   -0.05361    0.09662   -0.26187
  6 Pd   -0.10629    0.00541    0.05470
  7 Pd   -0.03732    0.15520    0.07208
  8 Pd   -0.03106   -0.04104   -0.05879
  9 Pd   -0.00840    0.03424   -0.03435
 10 Au    0.09161    0.01321   -0.09068
 11 Pd   -0.01616   -0.10747   -0.06496
 12 Pd   -0.00542   -0.03094   -0.03920
 13 Pd    0.04043    0.02008   -0.03509
 14 Pd    0.01619   -0.03829    0.07022
 15 Pd    0.04026   -0.03226    0.15752
 16 Pd   -0.00126    0.01486    0.09237
 17 Pd   -0.00713   -0.04448    0.00319
 18 Pd    0.08032   -0.06158    0.20232
 19 Pd    0.00948   -0.08712    0.15731
 20 Pd   -0.04807    0.01881   -0.03110
 21 Au   -0.02527    0.04410    0.15431
 22 Pd   -0.04978    0.00095   -0.11649
 23 Au    0.00483   -0.06125   -0.03873
 24 Pd   -0.04296   -0.15631   -0.01648
 25 Pd    0.06587   -0.03570    0.03166
 26 Pd    0.03396    0.00431   -0.01503
 27 Pd    0.04520   -0.06066   -0.08152
 28 Pd   -0.03738    0.02821   -0.21627
 29 Pd   -0.06143    0.03749   -0.28246
 30 Au   -0.22049    0.00709    0.23162
 31 Au   -0.10157    0.19714    0.26659
 32 Pd    0.01329    0.00897   -0.02543
 33 Pd   -0.00145    0.02272   -0.03290
 34 Au    0.10308   -0.06670   -0.07554
 35 Au    0.07148   -0.03138   -0.05857
 36 Au   -0.06326    0.03365   -0.13015
 37 Pd   -0.04355    0.02127   -0.03552
 38 Au    0.06148   -0.07361    0.03862
 39 Pd    0.01507    0.05543    0.01978
 40 Pd    0.04420   -0.02762   -0.10887
 41 Pd   -0.01800    0.02057   -0.04562
 42 Pd    0.03970   -0.03791    0.24370
 43 Pd    0.06824    0.03237    0.27581
 44 Au   -0.09903    0.01474    0.17449
 45 Pd    0.00649    0.07197    0.03601
 46 Pd    0.02365    0.03717   -0.11477
 47 Pd   -0.04025    0.08037   -0.08458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311489    0.010409   10.042942    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089339    2.188094   10.076041    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602754    4.010481   10.810206    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793590    1.831140   10.838429    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273579    3.665100   11.543393    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461876    1.492192   11.555942    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957783    3.276712   12.440016    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.192067    1.124740   12.443902    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677831    2.902647   13.271303    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893748    0.752011   13.270395    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374600    2.545143   14.091935    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566356    0.388814   14.105216    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104116    2.171191   14.912159    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306366    0.028598   14.922579    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778956    1.825499   15.720824    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561556    4.004781   15.728158    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493417    1.426601   16.558896    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325358    3.630711   16.575281    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205951    1.080450   17.424249    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968647    3.288313   17.415082    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883424    0.721361   18.171714    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.631008    2.933606   18.252341    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574245    0.349354   18.954965    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.413149    2.533949   19.024065    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865906    4.363081   10.037439    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682223    6.584365   10.025189    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183860    8.433552   10.832234    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399032    6.217003   10.811776    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839346    8.099936   11.549489    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.044021    5.873896   11.534327    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562462    7.731899   12.439096    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.744793    5.475439   12.429003    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290183    7.351212   13.249187    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499066    5.109811   13.241860    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958126    6.994538   14.101013    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.201014    4.744592   14.078850    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.657643    6.601553   14.947762    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871052    4.350859   14.934022    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.404167    6.252310   15.742287    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178494    8.468734   15.746825    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109435    5.855679   16.596652    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.866346    8.071424   16.587980    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.745137    5.501065   17.441433    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562088    7.725982   17.455206    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.460420    5.173537   18.280672    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301696    7.353890   18.198724    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.198400    4.777826   18.958676    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959717    6.980601   18.944181    ( 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 14:15:56  -139.701404  -1.84
iter:   2 14:17:19  -139.861760  -2.06  -2.07
iter:   3 14:18:39  -141.483283  -2.35  -2.11
iter:   4 14:19:57  -137.432075  -2.93  -1.96
iter:   5 14:21:43  -137.378161  -3.65  -2.75
iter:   6 14:23:07  -137.354109c -3.84  -2.85
iter:   7 14:24:21  -137.347394c -4.28  -2.99
iter:   8 14:25:41  -137.345300c -4.33  -3.10
iter:   9 14:27:06  -137.343721c -4.85  -3.20
iter:  10 14:29:13  -137.343651c -5.01  -3.28
iter:  11 14:30:59  -137.345637c -5.12  -3.29
iter:  12 14:32:26  -137.341306c -5.04  -3.33
iter:  13 14:33:59  -137.341404c -5.51  -3.62
iter:  14 14:35:19  -137.341230c -5.72  -3.73
iter:  15 14:36:41  -137.341103c -5.83  -3.87
iter:  16 14:38:11  -137.340946c -6.11  -3.94
iter:  17 14:40:03  -137.341021c -6.24  -3.90
iter:  18 14:41:27  -137.340622c -6.53  -4.04c
iter:  19 14:42:39  -137.340745c -6.71  -4.19c
iter:  20 14:43:57  -137.340700c -6.87  -4.28c
iter:  21 14:45:17  -137.340692c -6.97  -4.41c
iter:  22 14:46:47  -137.340668c -7.32  -4.51c
iter:  23 14:48:14  -137.340740c -7.49c -4.41c

Converged after 23 iterations.

Dipole moment: (-154.161328, 0.479719, -0.055711) |e|*Ang

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

Kinetic:       -233.010722
Potential:      +30.741840
External:        +0.000000
XC:             +69.698512
Entropy (-ST):   -2.553758
Local:           -3.493490
--------------------------
Free energy:   -138.617618
Extrapolated:  -137.340740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40733    1.56955
  0   358     -0.36412    1.40601
  0   359     -0.34291    1.31379
  0   360     -0.33386    1.27245

  1   357     -0.33134    1.26074
  1   358     -0.32361    1.22436
  1   359     -0.29172    1.06870
  1   360     -0.26628    0.94166


Fermi level: -0.27796

No gap

Forces in eV/Ang:
  0 Pd    0.07232   -0.01285    0.08064
  1 Pd    0.05079   -0.04499   -0.01341
  2 Pd   -0.05806    0.04911   -0.03639
  3 Pd   -0.00300    0.02228   -0.04389
  4 Pd   -0.02194    0.02136   -0.12846
  5 Pd    0.02534   -0.01368   -0.12029
  6 Pd   -0.00236    0.11457    0.06467
  7 Pd   -0.10729   -0.01755    0.07249
  8 Pd    0.02907    0.05578   -0.00784
  9 Pd    0.00497   -0.04190   -0.01240
 10 Au   -0.03256    0.05082   -0.07564
 11 Pd    0.01190    0.00839   -0.06847
 12 Pd   -0.03152    0.03556    0.06016
 13 Pd   -0.01145   -0.05489    0.06641
 14 Pd    0.06442    0.02300    0.06922
 15 Pd    0.05233    0.02595    0.10932
 16 Pd    0.02836    0.05177   -0.02260
 17 Pd   -0.04881   -0.01423   -0.05142
 18 Pd   -0.00037   -0.00772    0.08957
 19 Pd    0.01329   -0.04942    0.05051
 20 Pd    0.01202    0.05324    0.03872
 21 Au    0.05645    0.01762    0.10974
 22 Pd   -0.06896    0.04558    0.02177
 23 Au   -0.03228    0.00819   -0.03488
 24 Pd    0.03360   -0.07153    0.04595
 25 Pd    0.06296   -0.05818    0.08378
 26 Pd   -0.00745    0.00758   -0.02630
 27 Pd   -0.06401    0.03080   -0.03282
 28 Pd    0.00984   -0.02345   -0.11164
 29 Pd    0.01549   -0.00882   -0.12749
 30 Au   -0.04794    0.04952    0.03109
 31 Au   -0.05282    0.01675    0.01224
 32 Pd   -0.01275   -0.02850    0.00118
 33 Pd    0.00043    0.00640    0.01198
 34 Au   -0.05636   -0.01742   -0.10167
 35 Au   -0.03993    0.04019   -0.09651
 36 Au    0.08370   -0.03027    0.15310
 37 Pd    0.02190    0.01622    0.05251
 38 Au   -0.03914   -0.06798    0.04263
 39 Pd    0.01680   -0.07831   -0.04522
 40 Pd    0.01038   -0.02233   -0.18531
 41 Pd    0.03653   -0.05076   -0.14636
 42 Pd    0.06197    0.00250    0.07101
 43 Pd    0.07146   -0.06394    0.05588
 44 Au    0.00094   -0.03162    0.07979
 45 Pd   -0.03403   -0.03603    0.01233
 46 Pd   -0.04072    0.03369   -0.04582
 47 Pd   -0.03263    0.05944    0.02652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328544    0.011819   10.059330    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098942    2.179801   10.088416    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599586    4.011452   10.801429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793968    1.834074   10.835205    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268878    3.667400   11.506539    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460600    1.496618   11.522271    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952270    3.289088   12.447849    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178714    1.130351   12.453754    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679085    2.905075   13.267718    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893939    0.749983   13.266866    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372168    2.549689   14.078764    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564752    0.389298   14.095378    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.103285    2.171492   14.918210    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309229    0.025605   14.930829    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786077    1.826472   15.730121    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566330    4.003970   15.746215    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497977    1.428988   16.559292    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324237    3.623409   16.571193    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211719    1.075262   17.448100    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970047    3.278072   17.431388    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882046    0.727416   18.173063    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.630289    2.937494   18.278372    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562123    0.353192   18.947102    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.412756    2.529335   19.019680    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868268    4.344869   10.047409    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694301    6.574348   10.040042    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184599    8.435321   10.829935    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394075    6.217591   10.804099    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.835588    8.102423   11.517559    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.040232    5.875231   11.496467    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.549276    7.742961   12.447944    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.731918    5.481115   12.435270    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290076    7.350529   13.245110    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500700    5.108866   13.238057    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.952144    6.994136   14.086051    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.200803    4.746487   14.062387    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.665427    6.599366   14.967328    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872510    4.347971   14.941854    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.403546    6.244034   15.749781    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181129    8.465265   15.742948    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116191    5.851049   16.574416    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869910    8.066687   16.571672    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751482    5.500759   17.466253    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573183    7.722458   17.480736    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.454415    5.175176   18.306900    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300030    7.354505   18.202017    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.196292    4.785034   18.942590    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.952568    6.992969   18.936606    ( 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 14:50:17  -138.516116  -2.10
iter:   2 14:51:37  -140.504223  -2.24  -2.21
iter:   3 14:52:54  -139.253392  -2.52  -2.06
iter:   4 14:54:15  -137.436209  -3.27  -2.14
iter:   5 14:55:30  -137.420352  -3.86  -2.95
iter:   6 14:56:48  -137.402766c -4.14  -2.96
iter:   7 14:58:10  -137.402129c -4.53  -3.18
iter:   8 14:59:23  -137.399736c -4.80  -3.24
iter:   9 15:00:45  -137.399560c -5.15  -3.38
iter:  10 15:02:38  -137.398482c -5.26  -3.44
iter:  11 15:04:00  -137.397886c -5.27  -3.61
iter:  12 15:05:11  -137.397522c -5.82  -3.78
iter:  13 15:06:11  -137.397811c -5.80  -3.86
iter:  14 15:07:17  -137.397150c -6.08  -3.97
iter:  15 15:08:27  -137.397258c -6.32  -3.94
iter:  16 15:09:39  -137.397259c -6.60  -4.21c
iter:  17 15:10:49  -137.397193c -6.58  -4.28c
iter:  18 15:12:03  -137.397138c -6.98  -4.42c
iter:  19 15:13:08  -137.397150c -7.24  -4.54c
iter:  20 15:14:22  -137.397192c -7.40c -4.64c

Converged after 20 iterations.

Dipole moment: (-153.802887, 0.709860, -0.053663) |e|*Ang

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

Kinetic:       -236.258817
Potential:      +33.384188
External:        +0.000000
XC:             +70.226293
Entropy (-ST):   -2.540992
Local:           -3.478360
--------------------------
Free energy:   -138.667688
Extrapolated:  -137.397192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41737    1.56986
  0   358     -0.37017    1.38959
  0   359     -0.35180    1.30904
  0   360     -0.34123    1.26048

  1   357     -0.34187    1.26345
  1   358     -0.33063    1.21040
  1   359     -0.29930    1.05690
  1   360     -0.27430    0.93205


Fermi level: -0.28791

No gap

Forces in eV/Ang:
  0 Pd    0.02409   -0.03589    0.01872
  1 Pd    0.03239   -0.02908   -0.05276
  2 Pd   -0.06472    0.05767   -0.00356
  3 Pd   -0.00207   -0.00099   -0.02227
  4 Pd   -0.00672    0.02120   -0.04690
  5 Pd    0.02021   -0.01867   -0.04553
  6 Pd    0.01068    0.01519    0.05274
  7 Pd   -0.01926   -0.02115    0.06894
  8 Pd    0.01606    0.06175    0.01607
  9 Pd   -0.01036    0.01875   -0.00503
 10 Au   -0.05078    0.02307   -0.03501
 11 Pd    0.00878    0.02148   -0.04529
 12 Pd   -0.02089    0.02823    0.06454
 13 Pd   -0.02954   -0.02072    0.08386
 14 Pd    0.04941    0.02110    0.02976
 15 Pd    0.03109    0.00932    0.06353
 16 Pd    0.02487   -0.00199   -0.04959
 17 Pd   -0.01588    0.00615   -0.05865
 18 Pd   -0.02073    0.00194    0.01399
 19 Pd    0.00759    0.01853    0.00894
 20 Pd    0.02831    0.00961    0.02879
 21 Au    0.04931    0.01836    0.06913
 22 Pd   -0.04229    0.01949    0.02438
 23 Au   -0.03098    0.03476    0.00118
 24 Pd    0.04111   -0.01220   -0.00797
 25 Pd    0.02996   -0.03277    0.03147
 26 Pd   -0.00849   -0.00494   -0.01291
 27 Pd   -0.05323    0.04978    0.00319
 28 Pd    0.02667   -0.03481   -0.04760
 29 Pd    0.01174   -0.00952   -0.05683
 30 Au   -0.00223   -0.02352    0.02954
 31 Au    0.02869    0.01367    0.02346
 32 Pd   -0.06368   -0.02791   -0.01596
 33 Pd   -0.04776    0.04015    0.00419
 34 Au    0.01891   -0.00905   -0.10808
 35 Au   -0.07542    0.03290   -0.07374
 36 Au    0.02167   -0.03969    0.06993
 37 Pd    0.04438    0.02813    0.06029
 38 Au   -0.00075   -0.05799    0.02838
 39 Pd    0.00353   -0.05898   -0.01141
 40 Pd    0.01205   -0.02609   -0.08081
 41 Pd    0.03673   -0.02951   -0.07492
 42 Pd   -0.00512    0.01117    0.02550
 43 Pd    0.00733   -0.01659    0.01238
 44 Au    0.04274   -0.04775    0.05369
 45 Pd   -0.00115   -0.05112   -0.00257
 46 Pd   -0.02776    0.02777   -0.02784
 47 Pd   -0.02836    0.02153   -0.00080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343520    0.008090   10.071738    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109781    2.170335   10.092071    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590049    4.018385   10.795041    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794258    1.835025   10.831543    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264891    3.671532   11.473156    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460938    1.498751   11.491491    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948851    3.294910   12.459680    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170680    1.133654   12.469698    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680818    2.913793   13.267534    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891959    0.754401   13.263548    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.363970    2.554273   14.065792    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563936    0.392331   14.083246    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.101103    2.174013   14.930344    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307701    0.023238   14.947816    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796541    1.829197   15.739087    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572510    4.002918   15.766427    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504347    1.427306   16.553139    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323825    3.618721   16.561051    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213713    1.071212   17.466563    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971727    3.275087   17.444725    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884615    0.730904   18.176399    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.634104    2.943099   18.306601    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548573    0.356834   18.942236    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.409337    2.530322   19.018178    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874907    4.330717   10.051716    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706187    6.563629   10.053078    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184473    8.435556   10.827406    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385141    6.224238   10.799668    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.835953    8.100421   11.487597    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037521    5.875569   11.460419    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539399    7.745447   12.459825    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.728488    5.488279   12.445263    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280028    7.347137   13.238552    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493954    5.114556   13.234414    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954374    6.993112   14.060840    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.190780    4.750908   14.041434    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.670055    6.592857   14.985654    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879697    4.349197   14.955387    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.405824    6.231048   15.758578    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183004    8.457698   15.740723    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123765    5.843861   16.552945    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876785    8.060985   16.554120    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.752211    5.502049   17.489004    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579756    7.720999   17.503061    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.455847    5.170702   18.334805    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300703    7.349109   18.203836    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.192559    4.794074   18.926098    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943393    7.003982   18.927517    ( 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 15:16:02  -138.348393  -2.13
iter:   2 15:17:11  -139.960517  -2.31  -2.26
iter:   3 15:18:11  -139.137419  -2.59  -2.10
iter:   4 15:19:16  -137.454149  -3.29  -2.15
iter:   5 15:20:24  -137.440903  -3.95  -2.99
iter:   6 15:21:24  -137.432213c -4.27  -3.03
iter:   7 15:22:26  -137.428349c -4.49  -3.16
iter:   8 15:23:38  -137.427472c -4.79  -3.31
iter:   9 15:24:40  -137.428906c -5.07  -3.40
iter:  10 15:26:16  -137.426872c -5.14  -3.35
iter:  11 15:27:21  -137.425082c -5.30  -3.59
iter:  12 15:28:16  -137.425413c -5.78  -3.71
iter:  13 15:29:06  -137.424925c -5.99  -3.84
iter:  14 15:29:57  -137.424974c -5.85  -3.88
iter:  15 15:30:48  -137.424962c -6.22  -4.12c
iter:  16 15:31:55  -137.425266c -6.49  -4.18c
iter:  17 15:33:12  -137.424860c -6.78  -4.03c
iter:  18 15:34:37  -137.424959c -6.72  -4.31c
iter:  19 15:36:03  -137.424824c -6.91  -4.44c
iter:  20 15:37:29  -137.424879c -7.37  -4.56c
iter:  21 15:39:08  -137.424880c -7.46c -4.65c

Converged after 21 iterations.

Dipole moment: (-153.290255, 1.053561, -0.052612) |e|*Ang

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

Kinetic:       -238.819170
Potential:      +35.449402
External:        +0.000000
XC:             +70.687918
Entropy (-ST):   -2.529613
Local:           -3.478223
--------------------------
Free energy:   -138.689686
Extrapolated:  -137.424880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42680    1.56963
  0   358     -0.37536    1.37117
  0   359     -0.36087    1.30710
  0   360     -0.34891    1.25202

  1   357     -0.35461    1.27850
  1   358     -0.33745    1.19762
  1   359     -0.30670    1.04646
  1   360     -0.28135    0.91993


Fermi level: -0.29740

No gap

Forces in eV/Ang:
  0 Pd   -0.02501   -0.02707    0.00120
  1 Pd    0.00198   -0.00482   -0.02109
  2 Pd   -0.02028    0.00774    0.02921
  3 Pd    0.00690   -0.02351    0.01499
  4 Pd    0.00400    0.00075    0.02801
  5 Pd    0.01882   -0.01533    0.03025
  6 Pd    0.02130   -0.01439    0.00149
  7 Pd    0.02365   -0.01860    0.01450
  8 Pd   -0.01106    0.02976    0.01869
  9 Pd   -0.00627    0.01265    0.02325
 10 Au   -0.02415    0.01045   -0.01261
 11 Pd   -0.01182    0.01529   -0.02394
 12 Pd    0.00253    0.02129    0.04374
 13 Pd   -0.01636   -0.01742    0.04135
 14 Pd    0.00736   -0.00177    0.00506
 15 Pd    0.01371   -0.00561    0.02885
 16 Pd   -0.00341   -0.01482   -0.00407
 17 Pd    0.01153   -0.00028   -0.02354
 18 Pd   -0.01341    0.01723   -0.02493
 19 Pd    0.01646    0.03032   -0.01506
 20 Pd    0.01595   -0.00272   -0.01558
 21 Au    0.00269    0.00848    0.00917
 22 Pd    0.00184   -0.00082    0.00219
 23 Au   -0.00739    0.02037   -0.00068
 24 Pd    0.02050    0.03707   -0.00200
 25 Pd   -0.01872    0.01161   -0.02666
 26 Pd    0.00953   -0.00582    0.01626
 27 Pd   -0.00098    0.02055    0.01757
 28 Pd    0.02670   -0.01645    0.00848
 29 Pd    0.02079   -0.02579    0.01607
 30 Au    0.02238    0.01135    0.00829
 31 Au    0.01188   -0.04263   -0.02649
 32 Pd   -0.02186    0.00839    0.01834
 33 Pd   -0.04131    0.01300    0.01645
 34 Au   -0.02619    0.02589   -0.05321
 35 Au   -0.02106    0.01239   -0.03742
 36 Au    0.01116   -0.01159    0.02614
 37 Pd   -0.00283    0.01024    0.01704
 38 Au   -0.00075   -0.00661    0.01285
 39 Pd    0.02048   -0.02950   -0.01346
 40 Pd    0.00781    0.00559   -0.02458
 41 Pd   -0.00680    0.00261   -0.00928
 42 Pd   -0.00790    0.00907    0.00029
 43 Pd   -0.02540   -0.02087   -0.01819
 44 Au    0.01704   -0.00354    0.00505
 45 Pd    0.00311   -0.02123   -0.02538
 46 Pd    0.00368   -0.00087   -0.00407
 47 Pd   -0.00765   -0.01289   -0.02027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.341890    0.005141   10.072240    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110633    2.169259   10.089919    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587549    4.019428   10.797512    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795079    1.832622   10.832767    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265046    3.671766   11.474132    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462971    1.497357   11.492803    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950672    3.293925   12.460857    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172477    1.132203   12.472504    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679746    2.917537   13.269343    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891170    0.755930   13.265766    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361384    2.555864   14.063458    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562783    0.393512   14.079731    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100970    2.176544   14.935532    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305799    0.021074   14.952936    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798083    1.829081   15.740512    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574695    4.002389   15.771240    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504260    1.426064   16.552676    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324584    3.618582   16.557829    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212445    1.072760   17.465223    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973641    3.277898   17.444067    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886376    0.730984   18.175024    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.635057    2.944446   18.309147    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547969    0.357109   18.942311    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.408109    2.532594   19.017781    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877331    4.333602   10.051334    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704956    6.564244   10.050856    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185550    8.434918   10.828813    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384567    6.226669   10.801054    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838956    8.098321   11.486878    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039642    5.872896   11.460067    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.540427    7.746471   12.462385    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.729406    5.485085   12.444261    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277126    7.347665   13.240301    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489085    5.116515   13.236164    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.952249    6.995251   14.053511    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.188058    4.752523   14.036277    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.671338    6.591345   14.988656    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879634    4.350855   14.957638    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.405903    6.229153   15.760501    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185328    8.453990   15.739146    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.124860    5.844024   16.548379    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876423    8.060934   16.551702    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751782    5.502899   17.490561    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577699    7.718546   17.502631    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.457597    5.169734   18.336710    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300901    7.346600   18.201338    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.192647    4.794485   18.924844    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.942060    7.003350   18.925201    ( 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 15:41:32  -137.445173  -3.53
iter:   2 15:42:57  -137.508303  -4.04  -3.10
iter:   3 15:44:22  -137.464275c -4.23  -2.76
iter:   4 15:45:47  -137.428753c -4.99  -2.97
iter:   5 15:47:27  -137.428873c -5.60  -3.60
iter:   6 15:48:47  -137.428434c -5.67  -3.72
iter:   7 15:50:18  -137.428423c -5.74  -3.84
iter:   8 15:51:49  -137.428471c -6.18  -4.00c
iter:   9 15:53:21  -137.428728c -6.34  -4.09c
iter:  10 15:54:40  -137.428366c -6.70  -4.11c
iter:  11 15:56:01  -137.428467c -6.61  -4.10c
iter:  12 15:57:21  -137.428356c -6.97  -4.42c
iter:  13 15:58:41  -137.428394c -7.37  -4.53c
iter:  14 16:00:01  -137.428330c -7.34  -4.64c
iter:  15 16:01:21  -137.428359c -7.50c -4.77c

Converged after 15 iterations.

Dipole moment: (-153.111988, 1.313109, -0.051992) |e|*Ang

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

Kinetic:       -238.838224
Potential:      +35.473628
External:        +0.000000
XC:             +70.671504
Entropy (-ST):   -2.529803
Local:           -3.470366
--------------------------
Free energy:   -138.693261
Extrapolated:  -137.428359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42757    1.57040
  0   358     -0.37583    1.37082
  0   359     -0.36187    1.30915
  0   360     -0.34993    1.25419

  1   357     -0.35601    1.28243
  1   358     -0.33798    1.19752
  1   359     -0.30679    1.04418
  1   360     -0.28141    0.91746


Fermi level: -0.29795

No gap

Forces in eV/Ang:
  0 Pd   -0.01552   -0.01105    0.00092
  1 Pd   -0.00123    0.00029   -0.00262
  2 Pd    0.00506   -0.00651    0.01458
  3 Pd    0.00707   -0.01103    0.01009
  4 Pd    0.00037   -0.00348    0.01484
  5 Pd    0.00629   -0.00029    0.02016
  6 Pd    0.00810   -0.01961   -0.00971
  7 Pd    0.01915   -0.00224    0.00448
  8 Pd   -0.01255    0.00256    0.02062
  9 Pd   -0.00532    0.01890    0.01480
 10 Au   -0.00367   -0.00762    0.00191
 11 Pd   -0.00743    0.00917   -0.00290
 12 Pd    0.00204    0.00038    0.01018
 13 Pd   -0.00124    0.00672    0.01388
 14 Pd    0.00235    0.00595   -0.00349
 15 Pd   -0.00112   -0.00849    0.01542
 16 Pd   -0.00872   -0.00672   -0.00244
 17 Pd    0.00873    0.00454   -0.00610
 18 Pd    0.00189    0.00238   -0.01705
 19 Pd    0.01402    0.01738   -0.00494
 20 Pd    0.00106    0.00044   -0.01698
 21 Au   -0.00813    0.00446    0.00431
 22 Pd    0.00226   -0.00692   -0.00391
 23 Au    0.00059    0.01136   -0.00671
 24 Pd    0.00731    0.01434   -0.01127
 25 Pd   -0.01205    0.01294   -0.01496
 26 Pd    0.00957   -0.00756    0.01208
 27 Pd    0.00569   -0.00018    0.01568
 28 Pd    0.01609   -0.00841    0.00051
 29 Pd    0.00508   -0.01171    0.00353
 30 Au    0.00689   -0.00408   -0.00230
 31 Au    0.00721   -0.00628   -0.00962
 32 Pd   -0.01659    0.00949    0.01120
 33 Pd   -0.01969    0.00999    0.01228
 34 Au    0.00580    0.00485   -0.02681
 35 Au   -0.00575    0.00062   -0.01718
 36 Au   -0.01854   -0.00480   -0.00072
 37 Pd   -0.00133    0.00710   -0.00251
 38 Au    0.00319   -0.00555    0.00261
 39 Pd    0.00023   -0.00009   -0.00643
 40 Pd    0.00254    0.00332   -0.01367
 41 Pd   -0.00462    0.00205   -0.00854
 42 Pd    0.00122    0.00206    0.00291
 43 Pd   -0.01586   -0.01343   -0.00490
 44 Au    0.00287    0.00802    0.00426
 45 Pd   -0.00101    0.00032   -0.01928
 46 Pd    0.01084   -0.00211   -0.00942
 47 Pd   -0.00247   -0.00979   -0.01645

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.362    42.362   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    148.620   148.620   1.3% ||
Hamiltonian:                                22.474     0.144   0.0% |
 Atomic:                                     3.941     2.790   0.0% |
  XC Correction:                             1.151     1.151   0.0% |
 Calculate atomic Hamiltonians:             11.758    11.758   0.1% |
 Communicate:                                0.070     0.070   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.098     0.098   0.0% |
 XC 3D grid:                                 6.459     6.459   0.1% |
LCAO initialization:                       128.542     0.329   0.0% |
 LCAO eigensolver:                           6.592     0.003   0.0% |
  Calculate projections:                     0.077     0.077   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.430     0.430   0.0% |
  Potential matrix:                          5.976     5.976   0.1% |
  Sum over cells:                            0.055     0.055   0.0% |
 LCAO to grid:                             120.391   120.391   1.0% |
 Set positions (LCAO WFS):                   1.231     0.253   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.682     0.682   0.0% |
  ST tci:                                    0.231     0.231   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.795     0.795   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                               11323.321   533.026   4.5% |-|
 Davidson:                                9429.404  1765.995  15.1% |-----|
  Apply H:                                1011.312   995.556   8.5% |--|
   HMM T:                                   15.756    15.756   0.1% |
  Subspace diag:                          1604.938     0.042   0.0% |
   calc_h_matrix:                         1203.125   253.599   2.2% ||
    Apply H:                               949.526   933.247   8.0% |--|
     HMM T:                                 16.278    16.278   0.1% |
   diagonalize:                             48.152    48.152   0.4% |
   rotate_psi:                             353.619   353.619   3.0% ||
  calc. matrices:                         3568.541  1625.150  13.9% |-----|
   Apply H:                               1943.391  1912.250  16.3% |------|
    HMM T:                                  31.140    31.140   0.3% |
  diagonalize:                             808.519   808.519   6.9% |--|
  rotate_psi:                              670.099   670.099   5.7% |-|
 Density:                                  841.401     0.008   0.0% |
  Atomic density matrices:                   2.958     2.958   0.0% |
  Mix:                                     311.143   311.143   2.7% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          527.165   527.158   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              488.763     2.413   0.0% |
  Atomic:                                  101.608    73.653   0.6% |
   XC Correction:                           27.955    27.955   0.2% |
  Calculate atomic Hamiltonians:           251.640   251.640   2.1% ||
  Communicate:                               1.974     1.974   0.0% |
  Poisson:                                   1.275     1.275   0.0% |
  XC 3D grid:                              129.852   129.852   1.1% |
 Orthonormalize:                            30.727     0.003   0.0% |
  calc_s_matrix:                             5.341     5.341   0.0% |
  inverse-cholesky:                          0.667     0.667   0.0% |
  projections:                              17.147    17.147   0.1% |
  rotate_psi_s:                              7.569     7.569   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      59.045    59.045   0.5% |
-------------------------------------------------------------------
Total:                                             11725.218 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 16:01:43 2023
