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

User:   lacmarco@node028.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    50994
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.70 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Au                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Au     Au             
              Pd      Au     Pd                   
        Pd             Au             Au          
                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 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Au     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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:22:00  -175.173441
iter:   2 14:22:52  -163.662961  -1.27  -1.20
iter:   3 14:23:49  -165.427947  -1.53  -1.26
iter:   4 14:24:50  -172.098233  -1.12  -1.27
iter:   5 14:26:01  -153.782182  -0.67  -1.28
iter:   6 14:27:12  -144.241313  -1.60  -1.65
iter:   7 14:28:23  -137.389828  -1.76  -1.76
iter:   8 14:29:33  -135.995265  -2.25  -1.82
iter:   9 14:30:45  -136.645911  -2.12  -1.91
iter:  10 14:31:53  -135.159717  -2.68  -1.99
iter:  11 14:33:02  -134.918563  -2.83  -2.10
iter:  12 14:34:13  -134.793103  -3.00  -2.16
iter:  13 14:35:24  -134.669530c -3.17  -2.21
iter:  14 14:36:31  -134.637305c -2.96  -2.27
iter:  15 14:38:04  -134.617517c -3.49  -2.30
iter:  16 14:39:37  -134.701410c -3.58  -2.36
iter:  17 14:40:50  -134.546961c -3.79  -2.34
iter:  18 14:41:56  -134.539891c -3.56  -2.49
iter:  19 14:43:08  -134.536956c -3.87  -2.61
iter:  20 14:44:26  -134.537625c -4.09  -2.72
iter:  21 14:45:43  -134.538443c -4.17  -2.79
iter:  22 14:46:55  -134.530364c -4.35  -2.86
iter:  23 14:48:08  -134.513424c -4.53  -2.94
iter:  24 14:49:21  -134.509173c -4.80  -3.09
iter:  25 14:50:37  -134.506419c -4.78  -3.22
iter:  26 14:51:52  -134.505715c -4.98  -3.37
iter:  27 14:53:05  -134.505212c -5.23  -3.41
iter:  28 14:54:15  -134.504726c -5.48  -3.37
iter:  29 14:55:28  -134.503009c -5.77  -3.49
iter:  30 14:56:43  -134.502257c -5.61  -3.63
iter:  31 14:57:57  -134.502051c -5.95  -3.86
iter:  32 14:59:03  -134.502043c -6.57  -4.00
iter:  33 15:00:20  -134.501761c -6.47  -4.07c
iter:  34 15:01:34  -134.502374c -6.73  -4.02c
iter:  35 15:02:39  -134.502037c -6.92  -4.00c
iter:  36 15:03:52  -134.501981c -6.93  -4.23c
iter:  37 15:05:09  -134.502004c -7.49c -4.28c

Converged after 37 iterations.

Dipole moment: (-157.157102, 0.363564, 0.030313) |e|*Ang

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

Kinetic:       -223.689535
Potential:      +24.989359
External:        +0.000000
XC:             +68.884746
Entropy (-ST):   -2.608662
Local:           -3.382244
--------------------------
Free energy:   -135.806335
Extrapolated:  -134.502004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45936    1.46162
  0   350     -0.44968    1.42270
  0   351     -0.42577    1.31982
  0   352     -0.38996    1.15122

  1   349     -0.40568    1.22693
  1   350     -0.38716    1.13751
  1   351     -0.37675    1.08610
  1   352     -0.34707    0.93798


Fermi level: -0.35949

No gap

Forces in eV/Ang:
  0 Pd    0.07367    0.08543    0.36405
  1 Pd    0.15743   -0.17045    0.35811
  2 Pd   -0.07920   -0.30432   -0.00195
  3 Pd   -0.02853    0.00073    0.17470
  4 Au   -0.09713   -0.34193   -0.57044
  5 Pd   -0.14598   -0.02777   -0.19805
  6 Pd    0.03960   -0.30326    0.02585
  7 Pd    0.06159   -0.00511   -0.16439
  8 Pd    0.08893   -0.19818    0.12156
  9 Pd    0.00698    0.15938   -0.01856
 10 Pd   -0.11925    0.04228    0.13096
 11 Pd   -0.06338    0.18079    0.08834
 12 Pd    0.04333    0.08662   -0.21229
 13 Au   -0.02848    0.01984   -0.07312
 14 Pd    0.11943   -0.08481   -0.19084
 15 Pd    0.02598    0.03724   -0.00843
 16 Pd   -0.02078    0.08567    0.20792
 17 Pd   -0.03323    0.06486    0.21080
 18 Pd   -0.09465    0.14929    0.29300
 19 Au   -0.07222   -0.00034    0.44969
 20 Pd    0.03518    0.11588   -0.07175
 21 Pd    0.17118   -0.00978   -0.11227
 22 Pd    0.05474    0.14706   -0.41654
 23 Pd   -0.28842   -0.12194   -0.61865
 24 Pd    0.05898   -0.22245    0.14040
 25 Au   -0.05927    0.10151   -0.29950
 26 Pd   -0.02066    0.28774    0.05330
 27 Au    0.10423    0.11186   -0.49100
 28 Pd   -0.04975    0.44945   -0.41141
 29 Au   -0.04845    0.09837   -0.82905
 30 Pd   -0.05090    0.34472    0.04690
 31 Au    0.15424   -0.23600    0.05049
 32 Pd   -0.06535    0.10440    0.17511
 33 Pd   -0.00867   -0.09805    0.38528
 34 Au   -0.04062    0.25721    0.37758
 35 Pd   -0.13675   -0.15278    0.46143
 36 Pd    0.10162   -0.09972    0.11921
 37 Pd    0.06032   -0.14277   -0.00345
 38 Pd   -0.01841   -0.23987   -0.05747
 39 Pd    0.07410    0.16227   -0.07158
 40 Pd   -0.06643   -0.23903    0.15511
 41 Pd    0.19073    0.08027    0.03993
 42 Pd    0.18501   -0.02398    0.21270
 43 Pd   -0.07270   -0.04946    0.30826
 44 Pd   -0.03966   -0.11879   -0.28584
 45 Au   -0.21358   -0.10260    0.24325
 46 Au    0.15773    0.11688   -0.13474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288253    0.008543   10.036405    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091815    2.181601   10.035811    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580187    4.000417   10.819192    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790068    1.832277   10.836857    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271173    3.630216   11.581729    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471102    1.462986   11.618968    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977626    3.267641   12.460744    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.184638    1.098812   12.441721    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699406    2.911708   13.289702    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896026    0.748820   13.275690    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371368    2.569314   14.110029    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581769    0.384519   14.105767    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080405    2.207307   14.895090    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278038    0.001984   14.909008    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804864    1.823723   15.716622    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590705    4.034574   15.734864    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483622    1.474330   16.575885    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277563    3.670895   16.576173    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169014    1.114252   17.403780    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966443    3.297933   17.419448    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898845    0.744469   18.186691    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707632    2.930549   18.182639    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593580    0.381147   18.971599    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354451    2.552892   18.951387    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877156    4.375045   10.014040    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.660517    6.606086    9.970050    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176413    8.456913   10.824717    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.393716    6.240680   10.770286    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866284    8.106644   11.597632    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.071227    5.872890   11.555868    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558948    7.729729   12.462850    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.784275    5.473013   12.463209    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274351    7.339256   13.295057    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484832    5.120366   13.316074    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969603    6.988097   14.134691    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164803    4.748453   14.143076    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676606    6.585963   14.928240    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877290    4.383013   14.915974    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381452    6.205507   15.729959    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185889    8.444366   15.728548    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069429    5.839150   16.570604    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890331    8.069726   16.559086    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787352    5.494214   17.395750    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556767    7.690311   17.405306    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481733    5.118293   18.165283    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.259528    7.318557   18.218192    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.989438    6.974064   18.999779    ( 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 15:07:14  -145.225149  -1.37
iter:   2 15:08:26  -188.808531  -1.03  -1.75
iter:   3 15:09:39  -140.817569  -1.65  -1.40
iter:   4 15:10:46  -136.115979  -2.12  -1.96
iter:   5 15:12:05  -135.237290  -2.75  -2.28
iter:   6 15:13:20  -135.030626  -2.88  -2.44
iter:   7 15:14:29  -135.031617c -3.31  -2.49
iter:   8 15:15:38  -134.912284c -3.78  -2.53
iter:   9 15:16:47  -134.864239c -3.86  -2.70
iter:  10 15:17:54  -134.853020c -3.84  -2.84
iter:  11 15:18:59  -134.850212c -4.55  -3.03
iter:  12 15:20:08  -134.847085c -4.74  -3.10
iter:  13 15:21:16  -134.855488c -4.86  -3.17
iter:  14 15:22:24  -134.846009c -4.57  -3.13
iter:  15 15:23:31  -134.845599c -5.12  -3.35
iter:  16 15:24:41  -134.845239c -5.40  -3.49
iter:  17 15:25:50  -134.844682c -5.27  -3.64
iter:  18 15:26:57  -134.844761c -5.69  -3.75
iter:  19 15:28:06  -134.844864c -6.05  -3.88
iter:  20 15:29:09  -134.844367c -6.33  -3.91
iter:  21 15:30:15  -134.844610c -6.41  -3.82
iter:  22 15:31:23  -134.844410c -6.43  -4.03c
iter:  23 15:32:33  -134.844241c -6.78  -4.16c
iter:  24 15:33:40  -134.844290c -6.84  -4.24c
iter:  25 15:34:38  -134.844298c -7.10  -4.28c
iter:  26 15:35:36  -134.844186c -6.90  -4.39c
iter:  27 15:36:31  -134.844396c -7.26  -4.33c
iter:  28 15:37:40  -134.844337c -7.44c -4.52c

Converged after 28 iterations.

Dipole moment: (-156.808349, 1.291247, 0.031636) |e|*Ang

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

Kinetic:       -236.357529
Potential:      +36.347216
External:        +0.000000
XC:             +69.826153
Entropy (-ST):   -2.596483
Local:           -3.361936
--------------------------
Free energy:   -136.142579
Extrapolated:  -134.844337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46350    1.44976
  0   350     -0.45197    1.40262
  0   351     -0.43607    1.33394
  0   352     -0.39867    1.15888

  1   349     -0.41154    1.22088
  1   350     -0.39169    1.12469
  1   351     -0.38333    1.08333
  1   352     -0.35065    0.92031


Fermi level: -0.36662

No gap

Forces in eV/Ang:
  0 Pd    0.00680    0.06671    0.18334
  1 Pd    0.15332   -0.09325    0.09284
  2 Pd   -0.00274   -0.03411    0.02596
  3 Pd    0.02355    0.03005    0.05221
  4 Au   -0.07998    0.04702   -0.20144
  5 Pd   -0.07707   -0.00425   -0.09671
  6 Pd   -0.09235    0.10753    0.06929
  7 Pd   -0.06042    0.01942    0.09081
  8 Pd    0.07698   -0.05372    0.05124
  9 Pd    0.00816   -0.02297    0.00560
 10 Pd    0.01845   -0.01433   -0.00762
 11 Pd    0.03253    0.00728    0.02001
 12 Pd   -0.02367    0.02397    0.06071
 13 Au   -0.01662    0.05198    0.17121
 14 Pd   -0.01987    0.02824    0.01363
 15 Pd   -0.05574   -0.05556    0.00893
 16 Pd    0.05878   -0.01658   -0.12737
 17 Pd    0.07605   -0.03658    0.11346
 18 Pd    0.01597   -0.01368    0.08622
 19 Au    0.01990   -0.01723    0.21282
 20 Pd   -0.03156    0.02145   -0.08832
 21 Pd   -0.04779    0.03399   -0.10727
 22 Pd    0.00148    0.06817   -0.18268
 23 Pd   -0.14193   -0.03781   -0.27245
 24 Pd    0.08374   -0.16194    0.08617
 25 Au   -0.03182    0.00581   -0.02323
 26 Pd    0.01475    0.08433    0.06369
 27 Au   -0.06995   -0.04797   -0.11988
 28 Pd   -0.01392    0.03396   -0.14691
 29 Au    0.03971    0.03651   -0.19785
 30 Pd   -0.10664   -0.00798   -0.02923
 31 Au   -0.08605    0.12906   -0.00408
 32 Pd    0.04099   -0.11445   -0.05495
 33 Pd    0.11608   -0.00708   -0.10049
 34 Au    0.02084   -0.08489   -0.16286
 35 Pd    0.04324   -0.02080   -0.10648
 36 Pd   -0.00171    0.00501    0.05659
 37 Pd   -0.01125   -0.03605    0.08413
 38 Pd    0.02948    0.07001    0.07376
 39 Pd   -0.08332    0.08095    0.15670
 40 Pd    0.00378   -0.06548    0.18801
 41 Pd    0.09578   -0.01845    0.01483
 42 Pd    0.03196   -0.04660    0.10859
 43 Pd    0.04689   -0.01227    0.13888
 44 Pd   -0.02064   -0.02955   -0.12596
 45 Au   -0.05180   -0.00627    0.05809
 46 Au    0.06465    0.10847   -0.13324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290563    0.018353   10.065973    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113580    2.166858   10.054287    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578258    3.990146   10.822301    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792348    1.835935   10.846710    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259517    3.629023   11.545804    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458813    1.461911   11.603249    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967227    3.274564   12.469667    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178554    1.101063   12.449417    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710533    2.901199   13.298366    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897156    0.749249   13.275994    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371200    2.568429   14.111746    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584435    0.389047   14.109975    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078409    2.211960   14.898171    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.275449    0.008686   14.928293    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804862    1.825436   15.714427    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584470    4.028588   15.735776    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490330    1.474046   16.564634    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286114    3.667767   16.594180    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169042    1.115603   17.420140    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967400    3.295837   17.454318    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895728    0.749407   18.174536    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705289    2.934473   18.167370    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594863    0.392378   18.941051    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331427    2.545848   18.905881    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888498    4.350925   10.027318    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.655465    6.608838    9.961194    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177785    8.472938   10.833513    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.387335    6.237119   10.745852    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863593    8.119823   11.571526    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075065    5.879300   11.515164    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544992    7.735712   12.460251    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.776952    5.483903   12.463732    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278003    7.327484   13.291925    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498731    5.117530   13.311659    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971311    6.982990   14.122558    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167289    4.742851   14.139469    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678448    6.584560   14.937506    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877142    4.375763   14.926105    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384655    6.209159   15.737743    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177280    8.457453   15.746104    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068548    5.826391   16.596527    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905790    8.069107   16.561690    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794958    5.488081   17.413205    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.560986    7.687827   17.428360    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478432    5.112316   18.144247    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.248942    7.315729   18.230139    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.000457    6.989572   18.980907    ( 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 15:39:33  -138.842461  -1.92
iter:   2 15:40:47  -164.302092  -1.40  -1.94
iter:   3 15:42:03  -137.941553  -2.00  -1.55
iter:   4 15:43:17  -135.397572  -2.51  -2.13
iter:   5 15:44:33  -135.060261  -3.18  -2.54
iter:   6 15:45:47  -135.011823  -3.60  -2.74
iter:   7 15:47:04  -134.966754c -3.82  -2.78
iter:   8 15:48:20  -134.953800c -4.62  -2.94
iter:   9 15:49:55  -134.946003c -4.21  -3.05
iter:  10 15:51:23  -134.945006c -4.72  -3.27
iter:  11 15:52:57  -134.945543c -5.26  -3.38
iter:  12 15:54:16  -134.945234c -5.06  -3.44
iter:  13 15:55:25  -134.943848c -5.48  -3.39
iter:  14 15:56:36  -134.943513c -5.57  -3.66
iter:  15 15:57:46  -134.943169c -6.16  -3.65
iter:  16 15:58:57  -134.943027c -6.07  -3.79
iter:  17 16:00:08  -134.943163c -6.02  -3.86
iter:  18 16:01:18  -134.942811c -6.45  -4.06c
iter:  19 16:02:28  -134.943014c -6.64  -4.00c
iter:  20 16:03:38  -134.942928c -6.97  -4.19c
iter:  21 16:04:47  -134.943036c -6.64  -4.20c
iter:  22 16:05:55  -134.942990c -6.98  -4.35c
iter:  23 16:07:00  -134.943089c -7.22  -4.52c
iter:  24 16:08:10  -134.942973c -7.58c -4.50c

Converged after 24 iterations.

Dipole moment: (-157.216740, 0.553667, 0.031708) |e|*Ang

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

Kinetic:       -236.883476
Potential:      +36.703799
External:        +0.000000
XC:             +69.861168
Entropy (-ST):   -2.581757
Local:           -3.333586
--------------------------
Free energy:   -136.233851
Extrapolated:  -134.942973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47057    1.44896
  0   350     -0.45985    1.40518
  0   351     -0.44058    1.32162
  0   352     -0.40600    1.15922

  1   349     -0.41834    1.21866
  1   350     -0.40003    1.13000
  1   351     -0.38881    1.07449
  1   352     -0.35594    0.91052


Fermi level: -0.37389

No gap

Forces in eV/Ang:
  0 Pd    0.00200    0.04050    0.06983
  1 Pd    0.08666   -0.02563    0.02177
  2 Pd   -0.03611    0.04689    0.02460
  3 Pd    0.03252    0.02565    0.03910
  4 Au    0.00860    0.02834   -0.11034
  5 Pd   -0.02145    0.01145   -0.04009
  6 Pd   -0.05307    0.10837    0.07764
  7 Pd   -0.07063    0.03066    0.17074
  8 Pd   -0.00419    0.07314   -0.00056
  9 Pd   -0.01130   -0.04345    0.05902
 10 Pd    0.06310    0.02351   -0.05351
 11 Pd    0.01002   -0.07028   -0.02402
 12 Pd   -0.01788    0.01144    0.11249
 13 Au    0.03064   -0.05134    0.03995
 14 Pd   -0.04559   -0.00364    0.02723
 15 Pd    0.02008   -0.00373   -0.06269
 16 Pd    0.01377   -0.02182   -0.20750
 17 Pd    0.09124    0.01333   -0.03700
 18 Pd    0.02665   -0.03194    0.07409
 19 Au    0.00106    0.00921    0.11870
 20 Pd   -0.01400   -0.00825   -0.01872
 21 Pd   -0.08710    0.00712   -0.05282
 22 Pd   -0.02267    0.05387   -0.04838
 23 Pd   -0.06602    0.00435   -0.04271
 24 Pd    0.07178   -0.10147    0.03564
 25 Au   -0.02341   -0.02553    0.00878
 26 Pd   -0.00322   -0.04319    0.05144
 27 Au   -0.04306   -0.00451   -0.05237
 28 Pd   -0.01283   -0.02674   -0.07686
 29 Au   -0.01296    0.02265   -0.12409
 30 Pd   -0.03552   -0.04791    0.06066
 31 Au   -0.00850    0.03870    0.02058
 32 Pd   -0.00356   -0.04075   -0.03004
 33 Pd    0.02114    0.01569   -0.08415
 34 Au   -0.03969   -0.03509   -0.02269
 35 Pd    0.03437    0.01742   -0.07727
 36 Pd    0.01137   -0.01079    0.02123
 37 Pd   -0.02188    0.02092    0.08025
 38 Pd    0.04545    0.03949    0.00204
 39 Pd    0.01259   -0.05420    0.02974
 40 Pd    0.01610    0.00228    0.03362
 41 Pd    0.00119   -0.05555   -0.14056
 42 Pd   -0.00763   -0.01796    0.05237
 43 Pd    0.03176   -0.01112    0.08710
 44 Pd   -0.00200   -0.00186   -0.02582
 45 Au    0.02250    0.00068    0.06908
 46 Au    0.01664    0.08531   -0.02872

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292779    0.030008   10.094226    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.138549    2.154342   10.070107    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570807    3.989299   10.827481    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798084    1.841554   10.859248    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254594    3.628783   11.505933    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448320    1.462895   11.587711    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954868    3.290855   12.486021    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165599    1.106779   12.477485    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715817    2.905643   13.303537    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895967    0.744575   13.285132    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379548    2.572233   14.105716    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586398    0.382226   14.109128    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075267    2.216832   14.914533    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278764    0.003824   14.942073    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799181    1.824585   15.715410    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585203    4.025844   15.726267    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495160    1.471551   16.529792    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303714    3.669273   16.598815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172074    1.113010   17.442430    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967107    3.296358   17.493569    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892604    0.751680   18.165430    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692721    2.937181   18.151078    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592542    0.407492   18.915087    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.307546    2.541973   18.871818    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905393    4.321821   10.040395    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.648877    6.607279    9.955064    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177629    8.476674   10.846046    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.379080    6.236216   10.721029    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859808    8.126853   11.543110    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.074125    5.886836   11.467917    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532725    7.735016   12.469174    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.774298    5.491846   12.467793    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278247    7.317239   13.287985    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508002    5.117556   13.301247    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.965356    6.978395   14.118297    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172089    4.741274   14.131412    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682264    6.581049   14.946320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874388    4.374135   14.943038    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392939    6.214017   15.740763    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176390    8.456660   15.757552    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069875    5.818274   16.614988    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915042    8.061124   16.541327    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799332    5.482303   17.431600    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566913    7.684403   17.455792    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476195    5.107972   18.127553    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.245245    7.313355   18.249113    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.009786    7.011106   18.966539    ( 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 16:09:54  -136.331194  -2.02
iter:   2 16:11:03  -149.432107  -1.85  -2.17
iter:   3 16:12:07  -136.042274  -2.41  -1.72
iter:   4 16:13:15  -135.073730  -2.95  -2.33
iter:   5 16:14:25  -135.014277  -3.57  -2.80
iter:   6 16:15:33  -135.007588c -4.15  -2.99
iter:   7 16:16:43  -135.003174c -4.34  -3.08
iter:   8 16:17:52  -135.006595c -4.40  -3.20
iter:   9 16:19:01  -135.003267c -4.84  -3.27
iter:  10 16:20:10  -135.001480c -5.18  -3.31
iter:  11 16:21:20  -134.999824c -5.27  -3.45
iter:  12 16:22:29  -134.999104c -5.23  -3.61
iter:  13 16:23:37  -134.998975c -5.70  -3.74
iter:  14 16:24:42  -134.999437c -6.02  -3.78
iter:  15 16:25:51  -134.998796c -6.15  -3.84
iter:  16 16:27:01  -134.999119c -6.13  -3.84
iter:  17 16:28:12  -134.998809c -6.31  -4.01c
iter:  18 16:29:21  -134.998843c -6.71  -4.19c
iter:  19 16:30:30  -134.998833c -6.96  -4.27c
iter:  20 16:31:40  -134.999093c -6.89  -4.32c
iter:  21 16:33:03  -134.998804c -7.11  -4.26c
iter:  22 16:34:09  -134.998976c -7.27  -4.39c
iter:  23 16:35:20  -134.998951c -7.57c -4.49c

Converged after 23 iterations.

Dipole moment: (-157.273004, 0.112195, 0.030214) |e|*Ang

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

Kinetic:       -236.990182
Potential:      +36.687229
External:        +0.000000
XC:             +69.911291
Entropy (-ST):   -2.565612
Local:           -3.324483
--------------------------
Free energy:   -136.281757
Extrapolated:  -134.998951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48045    1.45322
  0   350     -0.46841    1.40407
  0   351     -0.44647    1.30842
  0   352     -0.41385    1.15448

  1   349     -0.42679    1.21694
  1   350     -0.41076    1.13934
  1   351     -0.39780    1.07535
  1   352     -0.36398    0.90667


Fermi level: -0.38271

No gap

Forces in eV/Ang:
  0 Pd   -0.00033    0.01055    0.01264
  1 Pd    0.01159    0.00982    0.02343
  2 Pd    0.01530    0.08475    0.00016
  3 Pd    0.01005   -0.02819    0.05954
  4 Au    0.04776    0.01090   -0.03319
  5 Pd    0.02595    0.01910    0.03564
  6 Pd   -0.01570    0.03377    0.05769
  7 Pd   -0.00393    0.04179    0.09401
  8 Pd   -0.04982    0.05670    0.00488
  9 Pd   -0.02833    0.01055    0.04311
 10 Pd    0.04362    0.03274   -0.08856
 11 Pd   -0.01270   -0.03484   -0.10749
 12 Pd    0.01616   -0.01634    0.12822
 13 Au    0.05229   -0.07748    0.01304
 14 Pd   -0.03849   -0.00743    0.00648
 15 Pd    0.06783    0.02778   -0.05908
 16 Pd   -0.01508    0.00201   -0.10228
 17 Pd    0.03799    0.01573   -0.09065
 18 Pd    0.00293   -0.03456    0.02715
 19 Au   -0.04157    0.03371    0.04408
 20 Pd    0.00173   -0.02800    0.03042
 21 Pd   -0.04215   -0.01963   -0.02761
 22 Pd   -0.04021    0.03027   -0.02767
 23 Pd   -0.01041    0.03428    0.04747
 24 Pd    0.01572   -0.00053   -0.00969
 25 Au   -0.01122   -0.02334    0.03045
 26 Pd   -0.03794   -0.06709    0.05094
 27 Au   -0.03234    0.01591    0.00311
 28 Pd    0.00051   -0.07325    0.00698
 29 Au    0.00599   -0.02177   -0.03812
 30 Pd    0.01621   -0.05536    0.03600
 31 Au   -0.03748    0.01748    0.03298
 32 Pd   -0.02882   -0.00154   -0.03266
 33 Pd    0.00116    0.02942   -0.05786
 34 Au   -0.03685   -0.05555   -0.04458
 35 Pd    0.00407    0.05189   -0.05619
 36 Pd    0.02377   -0.04052    0.00901
 37 Pd   -0.01648    0.04605    0.06936
 38 Pd    0.04666   -0.00673   -0.02496
 39 Pd    0.01688   -0.10158   -0.01463
 40 Pd    0.01967    0.03651   -0.03567
 41 Pd   -0.02545   -0.03917   -0.07343
 42 Pd   -0.03361    0.02409   -0.00088
 43 Pd   -0.00433    0.00621    0.00904
 44 Pd    0.02186    0.00108    0.02268
 45 Au    0.06170   -0.00706    0.04518
 46 Au    0.00158    0.05176    0.02595

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294075    0.037277   10.111645    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152634    2.148458   10.083023    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570169    3.998171   10.829691    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801625    1.839963   10.874035    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257234    3.629098   11.480234    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445928    1.465616   11.584344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946866    3.301156   12.501073    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160080    1.114911   12.500426    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712855    2.912305   13.307930    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891821    0.745222   13.294016    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387899    2.577968   14.091982    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585557    0.376672   14.094633    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076343    2.217158   14.937795    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286598   -0.007221   14.951910    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792316    1.823407   15.715649    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593869    4.027836   15.715175    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495799    1.471270   16.503028    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316080    3.671479   16.591608    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173141    1.107987   17.457167    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.961083    3.300889   17.520093    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891360    0.749707   18.164315    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682938    2.935980   18.138769    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586523    0.419071   18.895846    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.293332    2.543908   18.857211    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.915205    4.307420   10.046073    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.644092    6.604336    9.954921    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.172393    8.472357   10.859051    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.370940    6.237770   10.707626    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858056    8.122461   11.529057    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075388    5.887577   11.437621    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528317    7.729089   12.476538    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.767014    5.498371   12.473958    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274795    7.311771   13.281954    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.513836    5.120906   13.289991    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958577    6.968698   14.109102    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174250    4.746630   14.121468    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687457    6.573647   14.952503    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871347    4.378318   14.960109    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.402694    6.214620   15.739582    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176915    8.445110   15.762378    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072716    5.817744   16.621264    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.917932    8.053244   16.525459    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797930    5.482673   17.441192    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568747    7.683617   17.470920    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477853    5.105254   18.120626    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.250155    7.310767   18.264377    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.015534    7.028484   18.961634    ( 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 16:37:22  -135.129582  -2.30
iter:   2 16:38:49  -135.058494  -3.12  -2.72
iter:   3 16:40:12  -135.052073c -3.68  -2.97
iter:   4 16:41:36  -135.053067c -4.03  -2.94
iter:   5 16:42:52  -135.027762c -4.40  -2.97
iter:   6 16:44:15  -135.025710c -4.60  -3.19
iter:   7 16:45:35  -135.024743c -4.66  -3.31
iter:   8 16:46:58  -135.024576c -5.02  -3.50
iter:   9 16:48:38  -135.024023c -5.22  -3.60
iter:  10 16:49:41  -135.027427c -5.40  -3.74
iter:  11 16:50:50  -135.023843c -5.61  -3.51
iter:  12 16:52:11  -135.024010c -5.92  -3.78
iter:  13 16:53:32  -135.023752c -6.20  -3.94
iter:  14 16:54:48  -135.023610c -6.21  -4.05c
iter:  15 16:55:55  -135.023491c -6.36  -4.24c
iter:  16 16:57:12  -135.023680c -6.78  -4.36c
iter:  17 16:59:01  -135.023397c -6.98  -4.28c
iter:  18 17:00:22  -135.023516c -7.12  -4.33c
iter:  19 17:01:33  -135.023529c -7.08  -4.48c
iter:  20 17:02:43  -135.023565c -7.42c -4.66c

Converged after 20 iterations.

Dipole moment: (-157.227794, 0.177970, 0.028464) |e|*Ang

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

Kinetic:       -236.824949
Potential:      +36.498483
External:        +0.000000
XC:             +69.894866
Entropy (-ST):   -2.556900
Local:           -3.313515
--------------------------
Free energy:   -136.302015
Extrapolated:  -135.023565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48766    1.45987
  0   350     -0.47404    1.40454
  0   351     -0.45062    1.30218
  0   352     -0.41681    1.14193

  1   349     -0.43263    1.21842
  1   350     -0.41740    1.14482
  1   351     -0.40385    1.07794
  1   352     -0.36935    0.90589


Fermi level: -0.38823

No gap

Forces in eV/Ang:
  0 Pd   -0.00484   -0.00038   -0.01163
  1 Pd   -0.02036    0.00752    0.01640
  2 Pd    0.02251    0.04834    0.00767
  3 Pd   -0.00448   -0.03618    0.05329
  4 Au    0.04496    0.01631    0.01231
  5 Pd    0.04064    0.01675    0.05675
  6 Pd    0.01494   -0.01526    0.03472
  7 Pd    0.03840    0.01151    0.01223
  8 Pd   -0.04676    0.04607    0.00853
  9 Pd   -0.03206    0.00251    0.02738
 10 Pd    0.01459    0.00943   -0.05480
 11 Pd   -0.01327   -0.01111   -0.07574
 12 Pd    0.02062   -0.01736    0.06833
 13 Au   -0.00115   -0.02467   -0.01667
 14 Pd   -0.00802   -0.00814   -0.00039
 15 Pd    0.05539    0.02078   -0.01702
 16 Pd   -0.01054    0.01831   -0.01784
 17 Pd   -0.03029   -0.00542   -0.06863
 18 Pd   -0.02262   -0.02087   -0.00477
 19 Au   -0.04706    0.02087    0.01153
 20 Pd   -0.01415   -0.00035    0.02074
 21 Pd    0.00530   -0.00103   -0.02278
 22 Pd   -0.01828    0.01666   -0.00791
 23 Pd    0.02259    0.03432    0.04009
 24 Pd   -0.01452    0.03763   -0.01841
 25 Au   -0.00675   -0.00470    0.02522
 26 Pd   -0.04006   -0.03676    0.03587
 27 Au    0.00678    0.01725    0.02546
 28 Pd    0.00264   -0.05457    0.05164
 29 Au   -0.01396   -0.04685    0.00771
 30 Pd    0.04772   -0.01969    0.00246
 31 Au   -0.01350   -0.03538    0.01632
 32 Pd   -0.01864    0.02588   -0.03203
 33 Pd   -0.01683    0.01514   -0.03230
 34 Au   -0.02243    0.00569   -0.03182
 35 Pd   -0.01172    0.01927   -0.03687
 36 Pd    0.01362   -0.01622   -0.00948
 37 Pd   -0.00231    0.01516    0.03719
 38 Pd    0.02504   -0.03356   -0.00788
 39 Pd    0.03238   -0.08164   -0.02902
 40 Pd    0.01001    0.04839   -0.05249
 41 Pd   -0.02581   -0.00180   -0.04756
 42 Pd   -0.01200    0.02855   -0.02328
 43 Pd   -0.00439    0.00388   -0.03938
 44 Pd    0.02254    0.00699    0.01667
 45 Au    0.03241   -0.02096    0.00405
 46 Au    0.00464    0.00173    0.05130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293734    0.039366   10.115199    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.154365    2.147497   10.088368    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572752    4.006354   10.831469    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802127    1.835332   10.884422    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263097    3.631941   11.474837    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450093    1.468377   11.590172    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946208    3.302788   12.509527    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163074    1.118337   12.508321    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706705    2.919743   13.310228    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886828    0.745165   13.299738    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392012    2.580342   14.081724    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583997    0.373678   14.081914    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078929    2.215180   14.952473    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288061   -0.012536   14.953215    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789448    1.822337   15.715993    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602470    4.030479   15.710465    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495085    1.473302   16.493134    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315714    3.670994   16.581799    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170732    1.103930   17.460423    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.953967    3.304419   17.528935    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888940    0.749337   18.166047    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680742    2.935913   18.132313    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582816    0.424292   18.889556    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.292132    2.548544   18.857518    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.916290    4.307739   10.045599    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.641917    6.602992    9.958171    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166256    8.466973   10.867035    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.369399    6.239890   10.707285    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857892    8.114415   11.531607    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.074050    5.882005   11.430767    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532665    7.724874   12.478448    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.763085    5.496338   12.477366    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272003    7.312920   13.275945    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.513785    5.123614   13.282163    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954253    6.966593   14.101672    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173740    4.750197   14.113272    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690263    6.570099   14.952987    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870207    4.381028   14.969416    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.408371    6.211236   15.738908    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180663    8.432429   15.760925    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074728    5.823555   16.617212    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915784    8.050949   16.515374    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796213    5.486008   17.441095    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569112    7.683826   17.470220    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480958    5.105446   18.120453    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.255170    7.307532   18.268663    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.017784    7.033405   18.966229    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:04:32  -135.443821  -2.72
iter:   2 17:05:50  -139.153486  -2.49  -2.45
iter:   3 17:07:09  -135.060656  -2.88  -1.97
iter:   4 17:08:35  -135.041499  -4.04  -3.01
iter:   5 17:09:51  -135.036721c -4.63  -3.20
iter:   6 17:11:08  -135.035074c -4.87  -3.33
iter:   7 17:12:24  -135.034933c -4.91  -3.47
iter:   8 17:13:35  -135.034414c -5.50  -3.50
iter:   9 17:14:42  -135.034264c -5.87  -3.68
iter:  10 17:15:57  -135.033879c -5.69  -3.76
iter:  11 17:17:04  -135.034259c -5.79  -3.88
iter:  12 17:18:17  -135.034032c -6.37  -3.96
iter:  13 17:19:32  -135.033750c -6.49  -4.09c
iter:  14 17:20:53  -135.033952c -6.54  -4.28c
iter:  15 17:21:59  -135.033624c -6.82  -4.21c
iter:  16 17:23:06  -135.033615c -7.12  -4.53c
iter:  17 17:24:12  -135.033703c -7.47c -4.56c

Converged after 17 iterations.

Dipole moment: (-157.294821, 0.252177, 0.024952) |e|*Ang

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

Kinetic:       -236.339799
Potential:      +36.066150
External:        +0.000000
XC:             +69.815130
Entropy (-ST):   -2.555983
Local:           -3.297192
--------------------------
Free energy:   -136.311694
Extrapolated:  -135.033703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48897    1.46143
  0   350     -0.47535    1.40620
  0   351     -0.45234    1.30587
  0   352     -0.41591    1.13305

  1   349     -0.43418    1.22147
  1   350     -0.41807    1.14364
  1   351     -0.40575    1.08286
  1   352     -0.37071    0.90811


Fermi level: -0.38914

No gap

Forces in eV/Ang:
  0 Pd   -0.00840   -0.00042   -0.00944
  1 Pd   -0.00238   -0.00207    0.01803
  2 Pd    0.00698   -0.01133    0.00991
  3 Pd   -0.00641   -0.00539    0.03751
  4 Au    0.01227    0.00302    0.01710
  5 Pd    0.01585    0.01398    0.03638
  6 Pd    0.02156   -0.03452    0.00864
  7 Pd    0.02690    0.00185   -0.01975
  8 Pd   -0.00779    0.00005    0.01767
  9 Pd   -0.00872    0.00549    0.01362
 10 Pd   -0.00852   -0.00711   -0.01020
 11 Pd   -0.00620    0.01854   -0.00993
 12 Pd    0.00566   -0.01066    0.01464
 13 Au   -0.01242    0.01243   -0.01433
 14 Pd    0.01221   -0.00056    0.00545
 15 Pd    0.00926    0.00401    0.00567
 16 Pd   -0.00774    0.00805    0.01948
 17 Pd   -0.02726   -0.01066   -0.01837
 18 Pd   -0.01977   -0.01007   -0.01188
 19 Au   -0.03006    0.01439    0.01175
 20 Pd   -0.01968    0.01399   -0.00364
 21 Pd    0.01076    0.01702   -0.01964
 22 Pd    0.00316    0.00871   -0.01967
 23 Pd    0.02090    0.01734    0.00504
 24 Pd   -0.00903    0.00460    0.00284
 25 Au    0.00090    0.00762    0.01791
 26 Pd   -0.00365   -0.00100    0.00737
 27 Au    0.00998    0.01084    0.00390
 28 Pd   -0.00364   -0.01203    0.04506
 29 Au   -0.00834   -0.02713    0.01598
 30 Pd    0.02482    0.00405   -0.01842
 31 Au   -0.00018   -0.02772    0.00631
 32 Pd   -0.00993    0.01019    0.00290
 33 Pd   -0.00950    0.00073    0.00312
 34 Au    0.00628    0.00744   -0.02455
 35 Pd   -0.00687   -0.01066   -0.00463
 36 Pd   -0.00350    0.00319   -0.01788
 37 Pd    0.00012   -0.00542    0.02004
 38 Pd   -0.00173   -0.01768   -0.00861
 39 Pd   -0.00010   -0.01210   -0.00440
 40 Pd    0.00699    0.00842   -0.01863
 41 Pd   -0.00075    0.02085    0.00566
 42 Pd    0.00378    0.01088   -0.01150
 43 Pd   -0.00085    0.00231   -0.03659
 44 Pd    0.00892    0.00976    0.00863
 45 Au    0.00178   -0.01813   -0.00724
 46 Au    0.01279   -0.01203    0.01977

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.011    35.011   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    132.494   132.494   1.2% |
Hamiltonian:                                25.967     0.096   0.0% |
 Atomic:                                     8.622     7.888   0.1% |
  XC Correction:                             0.735     0.735   0.0% |
 Calculate atomic Hamiltonians:             11.964    11.964   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 5.220     5.220   0.0% |
LCAO initialization:                       108.383     0.201   0.0% |
 LCAO eigensolver:                           9.314     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 5.854     5.854   0.1% |
  Orbital Layouts:                           0.473     0.473   0.0% |
  Potential matrix:                          2.898     2.898   0.0% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              97.478    97.478   0.9% |
 Set positions (LCAO WFS):                   1.390     0.637   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.491     0.491   0.0% |
  ST tci:                                    0.228     0.228   0.0% |
  mktci:                                     0.033     0.033   0.0% |
PWDescriptor:                                0.601     0.601   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               10797.205   571.181   5.1% |-|
 Davidson:                                8856.048  1608.555  14.4% |-----|
  Apply H:                                 895.141   879.411   7.9% |--|
   HMM T:                                   15.730    15.730   0.1% |
  Subspace diag:                          1502.029     0.041   0.0% |
   calc_h_matrix:                         1124.573   246.020   2.2% ||
    Apply H:                               878.552   862.826   7.7% |--|
     HMM T:                                 15.726    15.726   0.1% |
   diagonalize:                             30.601    30.601   0.3% |
   rotate_psi:                             346.814   346.814   3.1% ||
  calc. matrices:                         3316.540  1564.331  14.0% |-----|
   Apply H:                               1752.209  1721.150  15.4% |-----|
    HMM T:                                  31.060    31.060   0.3% |
  diagonalize:                             848.553   848.553   7.6% |--|
  rotate_psi:                              685.229   685.229   6.1% |-|
 Density:                                  867.016     0.008   0.0% |
  Atomic density matrices:                   2.941     2.941   0.0% |
  Mix:                                     347.073   347.073   3.1% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          516.860   516.853   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              475.373     2.534   0.0% |
  Atomic:                                   60.948    41.999   0.4% |
   XC Correction:                           18.949    18.949   0.2% |
  Calculate atomic Hamiltonians:           279.748   279.748   2.5% ||
  Communicate:                               0.789     0.789   0.0% |
  Poisson:                                   1.252     1.252   0.0% |
  XC 3D grid:                              130.102   130.102   1.2% |
 Orthonormalize:                            27.588     0.003   0.0% |
  calc_s_matrix:                             4.483     4.483   0.0% |
  inverse-cholesky:                          0.692     0.692   0.0% |
  projections:                              14.775    14.775   0.1% |
  rotate_psi_s:                              7.635     7.635   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      52.093    52.093   0.5% |
-------------------------------------------------------------------
Total:                                             11151.798 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 17:24:35 2023
