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

User:   lacmarco@node249.cluster
Date:   Wed Mar 22 20:51:06 2023
Arch:   x86_64
Pid:    52568
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.74 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                PAu    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 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 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 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 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 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 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     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 Au     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 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:54:35  -172.387074
iter:   2 20:55:47  -161.147990  -1.33  -1.21
iter:   3 20:57:00  -163.627705  -1.45  -1.27
iter:   4 20:58:12  -176.010257  -0.97  -1.28
iter:   5 20:59:26  -155.491275  -0.65  -1.30
iter:   6 21:00:40  -141.221229  -1.75  -1.71
iter:   7 21:01:54  -136.310909  -1.71  -1.80
iter:   8 21:03:07  -136.290767  -2.48  -1.81
iter:   9 21:04:21  -135.783337  -2.23  -1.89
iter:  10 21:05:35  -133.975898  -2.30  -1.98
iter:  11 21:06:48  -133.701885  -2.63  -2.11
iter:  12 21:08:02  -133.676159c -3.07  -2.16
iter:  13 21:09:15  -133.486112c -3.10  -2.24
iter:  14 21:10:24  -133.479608c -3.02  -2.33
iter:  15 21:11:36  -133.498487c -3.43  -2.45
iter:  16 21:12:51  -133.432235c -3.90  -2.47
iter:  17 21:14:06  -133.403957c -3.63  -2.62
iter:  18 21:15:21  -133.398290c -3.91  -2.70
iter:  19 21:16:36  -133.391481c -4.05  -2.81
iter:  20 21:17:51  -133.385685c -4.30  -2.87
iter:  21 21:19:06  -133.385331c -4.53  -3.04
iter:  22 21:20:21  -133.382110c -4.65  -3.22
iter:  23 21:21:36  -133.382002c -5.22  -3.35
iter:  24 21:22:51  -133.379860c -5.55  -3.48
iter:  25 21:24:06  -133.380013c -6.00  -3.64
iter:  26 21:25:22  -133.380066c -5.61  -3.72
iter:  27 21:26:37  -133.380355c -6.22  -3.84
iter:  28 21:27:52  -133.380272c -6.58  -3.94
iter:  29 21:29:07  -133.380957c -6.38  -3.94
iter:  30 21:30:23  -133.380497c -6.64  -3.89
iter:  31 21:31:38  -133.380734c -6.99  -4.15c
iter:  32 21:32:54  -133.380692c -7.38  -4.27c
iter:  33 21:34:09  -133.380732c -6.93  -4.35c
iter:  34 21:35:22  -133.380603c -7.39  -4.47c
iter:  35 21:36:37  -133.380675c -7.62c -4.56c

Converged after 35 iterations.

Dipole moment: (-155.732639, 1.913954, 0.111746) |e|*Ang

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

Kinetic:       -219.228436
Potential:      +24.344903
External:        +0.000000
XC:             +66.176762
Entropy (-ST):   -2.579454
Local:           -3.384178
--------------------------
Free energy:   -134.670402
Extrapolated:  -133.380675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42562    1.46322
  0   350     -0.41534    1.42193
  0   351     -0.39412    1.33096
  0   352     -0.36725    1.20654

  1   349     -0.37807    1.25773
  1   350     -0.36242    1.18331
  1   351     -0.34246    1.08542
  1   352     -0.31710    0.95884


Fermi level: -0.32534

No gap

Forces in eV/Ang:
  0 Pd    0.17725   -0.06454    0.29439
  1 Pd    0.20147   -0.10008    0.37443
  2 Pd   -0.11547    0.08793   -0.13796
  3 Pd   -0.22647    0.00826   -0.06887
  4 Au    0.21155    0.26326   -0.84832
  5 Au   -0.10851   -0.31112   -0.97907
  6 Pd   -0.03865    0.02566   -0.08795
  7 Pd    0.25420    0.02279   -0.30636
  8 Au   -0.38281    0.11074    0.08200
  9 Pd    0.07463    0.04198   -0.15966
 10 Au    0.15313    0.14842    0.48679
 11 Pd   -0.21776   -0.27879    0.13741
 12 Pd    0.21024    0.31311    0.00170
 13 Au   -0.27594   -0.05795    0.10885
 14 Pd   -0.03209    0.20223    0.06003
 15 Pd    0.03707    0.11161    0.14459
 16 Pd    0.03653    0.13381    0.38674
 17 Pd    0.16024    0.13003    0.41604
 18 Pd   -0.01987    0.18924    0.45291
 19 Pd   -0.04599   -0.14705   -0.00441
 20 Pd   -0.02475    0.10176    0.10446
 21 Pd    0.10755   -0.10079   -0.07114
 22 Pd   -0.00810    0.16848   -0.33743
 23 Pd   -0.28416   -0.09836   -0.62649
 24 Pd    0.01863   -0.12240    0.40603
 25 Au    0.01856   -0.05813   -0.02809
 26 Pd    0.01756    0.08192    0.03758
 27 Pd    0.04145    0.04416   -0.02597
 28 Pd   -0.22986   -0.00855   -0.18675
 29 Pd    0.11706    0.04639   -0.30023
 30 Pd   -0.15915   -0.07423   -0.10247
 31 Pd   -0.18417    0.11302    0.07772
 32 Au    0.11135   -0.22191   -0.35772
 33 Pd   -0.10321    0.21799    0.11141
 34 Pd    0.22742   -0.15249   -0.21618
 35 Pd    0.25270    0.04310    0.32097
 36 Pd    0.04989   -0.13451   -0.32377
 37 Pd   -0.21343   -0.00782   -0.13046
 38 Pd   -0.07186   -0.31967    0.26475
 39 Au    0.04349    0.10166    0.24172
 40 Pd   -0.26256   -0.39935    0.27438
 41 Au    0.16755    0.11198    0.15334
 42 Au    0.02918   -0.25410    0.67516
 43 Pd    0.27650   -0.02911    0.44500
 44 Pd    0.18467   -0.02142   -0.25521
 45 Pd   -0.06478   -0.11725   -0.11667
 46 Pd   -0.10688    0.25660   -0.33224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298611   -0.006454   10.029439    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096219    2.188637   10.037443    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576560    4.039642   10.805590    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770274    1.833031   10.812500    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.302040    3.690735   11.553941    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.474849    1.434651   11.540866    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969800    3.300534   12.449365    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.203899    1.101602   12.427524    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.652232    2.942601   13.285746    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902791    0.737080   13.261581    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.398606    2.579928   14.145612    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566331    0.338562   14.110674    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.097096    2.229956   14.916489    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.253292   -0.005795   14.927205    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789711    1.852427   15.741709    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591814    4.042010   15.750165    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489353    1.479144   16.593767    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296910    3.677411   16.596697    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176492    1.118247   17.419771    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969066    3.283263   17.374038    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892853    0.743058   18.204312    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701269    2.921448   18.186752    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587297    0.383289   18.979510    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354877    2.555250   18.950604    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873121    4.385050   10.040603    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668300    6.590122    9.997191    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180235    8.436331   10.823145    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387438    6.233910   10.816790    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848272    8.060843   11.620098    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087779    5.867692   11.608750    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548123    7.687835   12.447912    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750435    5.507914   12.465932    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.292021    7.306625   13.241775    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475378    5.151971   13.288687    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996407    6.947127   14.075315    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.203749    4.768041   14.129030    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671433    6.582484   14.883943    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849915    4.396508   14.903273    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376107    6.197527   15.762181    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.182828    8.438305   15.759879    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.049816    5.823118   16.582531    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.888013    8.072896   16.570427    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.771769    5.471202   17.441996    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591687    7.692346   17.418980    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.504167    5.128030   18.168346    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274408    7.317092   18.182199    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.962977    6.988036   18.980028    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:38:27  -144.025132  -1.24
iter:   2 21:39:42  -168.125141  -1.22  -1.76
iter:   3 21:40:56  -139.432492  -1.61  -1.50
iter:   4 21:42:11  -135.276209  -2.29  -1.94
iter:   5 21:43:25  -134.585446  -2.65  -2.21
iter:   6 21:44:38  -134.106039  -3.45  -2.26
iter:   7 21:45:53  -133.962022  -3.01  -2.48
iter:   8 21:47:08  -133.862450c -3.70  -2.55
iter:   9 21:48:23  -133.842375c -3.46  -2.73
iter:  10 21:49:36  -133.828815c -4.10  -2.87
iter:  11 21:50:51  -133.831820c -4.59  -2.97
iter:  12 21:52:06  -133.823748c -4.80  -2.95
iter:  13 21:53:20  -133.820372c -4.35  -3.08
iter:  14 21:54:34  -133.822400c -4.85  -3.29
iter:  15 21:55:49  -133.820682c -4.98  -3.22
iter:  16 21:57:03  -133.819876c -5.24  -3.46
iter:  17 21:58:18  -133.819510c -5.16  -3.60
iter:  18 21:59:32  -133.820681c -5.44  -3.71
iter:  19 22:00:47  -133.819004c -5.94  -3.60
iter:  20 22:02:02  -133.818755c -6.02  -3.84
iter:  21 22:03:17  -133.818984c -6.55  -3.94
iter:  22 22:04:32  -133.818545c -6.19  -3.92
iter:  23 22:05:46  -133.818590c -6.62  -4.08c
iter:  24 22:07:02  -133.818652c -6.70  -4.18c
iter:  25 22:08:17  -133.818523c -6.83  -4.25c
iter:  26 22:09:32  -133.818712c -6.80  -4.09c
iter:  27 22:10:47  -133.818805c -6.85  -4.49c
iter:  28 22:12:02  -133.818719c -7.57c -4.61c

Converged after 28 iterations.

Dipole moment: (-153.113384, 2.910964, 0.111553) |e|*Ang

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

Kinetic:       -224.459381
Potential:      +28.465076
External:        +0.000000
XC:             +66.866350
Entropy (-ST):   -2.576947
Local:           -3.402289
--------------------------
Free energy:   -135.107192
Extrapolated:  -133.818719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42779    1.43629
  0   350     -0.41760    1.39414
  0   351     -0.40062    1.32012
  0   352     -0.37569    1.20423

  1   349     -0.38597    1.25290
  1   350     -0.36771    1.16569
  1   351     -0.34835    1.07030
  1   352     -0.32522    0.95482


Fermi level: -0.33427

No gap

Forces in eV/Ang:
  0 Pd    0.18304   -0.13113    0.05431
  1 Pd    0.15854   -0.08432    0.05310
  2 Pd   -0.01361   -0.01509    0.03499
  3 Pd   -0.02660   -0.00311   -0.06014
  4 Au   -0.13092    0.05180   -0.25242
  5 Au   -0.09455    0.12897   -0.26045
  6 Pd   -0.14631    0.08399    0.05036
  7 Pd   -0.12897    0.09615    0.14617
  8 Au    0.23762   -0.05898   -0.06420
  9 Pd   -0.01644   -0.07289    0.05471
 10 Au   -0.04414    0.03471   -0.24817
 11 Pd   -0.04307    0.11052   -0.07538
 12 Pd    0.02257   -0.04978   -0.00108
 13 Au    0.08656   -0.04238    0.02956
 14 Pd    0.02754    0.06376    0.02732
 15 Pd   -0.09508    0.04232    0.01602
 16 Pd    0.03978   -0.00114   -0.05084
 17 Pd    0.16380    0.01770    0.25332
 18 Pd    0.05447    0.03219    0.20793
 19 Pd    0.03361   -0.09397    0.07816
 20 Pd   -0.05934    0.10285    0.09447
 21 Pd   -0.05061   -0.01447    0.01751
 22 Pd   -0.01945    0.07745   -0.06264
 23 Pd   -0.14980   -0.01003   -0.19342
 24 Pd    0.02453   -0.05427    0.19507
 25 Au   -0.01129   -0.02449   -0.03849
 26 Pd    0.07268   -0.02652   -0.09793
 27 Pd   -0.01443    0.00565   -0.11467
 28 Pd   -0.11277    0.00615   -0.19281
 29 Pd    0.04482    0.03057   -0.23550
 30 Pd   -0.08683    0.07289   -0.01501
 31 Pd   -0.05218    0.05191   -0.04255
 32 Au    0.04658   -0.00556    0.15152
 33 Pd    0.06152   -0.12667   -0.04014
 34 Pd   -0.04845   -0.00392    0.07276
 35 Pd   -0.00762    0.03055   -0.03129
 36 Pd   -0.04777   -0.12569    0.13748
 37 Pd    0.00529    0.14328    0.14528
 38 Pd    0.01145    0.03631   -0.06601
 39 Au   -0.05801   -0.03399   -0.10308
 40 Pd    0.03761   -0.08564    0.17849
 41 Au    0.11524   -0.20674   -0.09958
 42 Au   -0.03321   -0.03779    0.28406
 43 Pd    0.09514   -0.05618    0.24185
 44 Pd    0.09567   -0.00974   -0.00941
 45 Pd   -0.00770   -0.03718   -0.00085
 46 Pd   -0.11985    0.19260   -0.18964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324529   -0.023519   10.042948    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119822    2.176254   10.052736    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572171    4.039974   10.806409    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.761677    1.832862   10.803728    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.291645    3.703199   11.503664    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461053    1.442418   11.486493    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951563    3.311086   12.453206    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194761    1.113524   12.437441    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.671126    2.938289   13.280125    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902642    0.729468   13.264210    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.397070    2.587606   14.127972    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.555995    0.344926   14.105065    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104825    2.231603   14.916402    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256890   -0.012203   14.933322    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792196    1.864836   15.746386    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581459    4.049702   15.755540    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494938    1.482230   16.597062    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320142    3.682634   16.636675    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182457    1.126609   17.455268    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971936    3.268608   17.383178    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885237    0.757674   18.218002    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697870    2.917310   18.187111    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584801    0.396506   18.963979    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330317    2.551696   18.912646    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876472    4.375684   10.073451    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.667412    6.585825    9.991962    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189256    8.435166   10.812466    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386729    6.235642   10.802601    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829400    8.061365   11.592795    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.095898    5.872425   11.573667    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534021    7.694670   12.443671    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739830    5.516775   12.462770    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.300211    7.300626   13.251089    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480172    5.142233   13.286620    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996149    6.942993   14.078719    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.208929    4.772691   14.133054    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666983    6.564379   14.892412    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.845404    4.413268   14.917319    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375732    6.194128   15.760744    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.177012    8.436731   15.753504    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.047945    5.803377   16.610248    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.905678    8.051136   16.562338    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768543    5.460617   17.491847    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.609596    7.685000   17.458298    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.519928    5.126363   18.161090    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271937    7.309872   18.179290    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.946227    7.016995   18.949600    ( 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 22:13:52  -137.741404  -1.76
iter:   2 22:15:09  -155.178023  -1.55  -1.96
iter:   3 22:16:23  -136.005104  -2.01  -1.64
iter:   4 22:17:38  -134.250000  -2.64  -2.17
iter:   5 22:18:52  -134.078945  -3.19  -2.54
iter:   6 22:20:07  -134.004575c -3.93  -2.63
iter:   7 22:21:21  -133.973131c -3.98  -2.84
iter:   8 22:22:36  -133.968365c -4.34  -2.99
iter:   9 22:23:51  -133.962599c -4.28  -3.07
iter:  10 22:25:06  -133.963899c -4.82  -3.25
iter:  11 22:26:21  -133.961467c -5.21  -3.28
iter:  12 22:27:36  -133.960285c -4.77  -3.37
iter:  13 22:28:50  -133.960288c -5.28  -3.45
iter:  14 22:30:05  -133.959796c -5.84  -3.69
iter:  15 22:31:20  -133.959440c -5.71  -3.68
iter:  16 22:32:35  -133.959624c -5.76  -3.90
iter:  17 22:33:49  -133.959426c -6.29  -4.07c
iter:  18 22:35:03  -133.959402c -6.64  -4.12c
iter:  19 22:36:18  -133.959637c -6.62  -4.20c
iter:  20 22:37:32  -133.959333c -6.80  -4.18c
iter:  21 22:38:47  -133.959418c -7.10  -4.33c
iter:  22 22:40:01  -133.959472c -7.27  -4.47c
iter:  23 22:41:15  -133.959422c -7.42c -4.55c

Converged after 23 iterations.

Dipole moment: (-152.661186, 3.942609, 0.108572) |e|*Ang

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

Kinetic:       -228.141579
Potential:      +31.367271
External:        +0.000000
XC:             +67.480627
Entropy (-ST):   -2.560240
Local:           -3.385621
--------------------------
Free energy:   -135.239542
Extrapolated:  -133.959422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43383    1.41300
  0   350     -0.42550    1.37788
  0   351     -0.41103    1.31421
  0   352     -0.38833    1.20864

  1   349     -0.39689    1.24915
  1   350     -0.37679    1.15282
  1   351     -0.35489    1.04453
  1   352     -0.33459    0.94309


Fermi level: -0.34598

No gap

Forces in eV/Ang:
  0 Pd    0.12010   -0.06832    0.01723
  1 Pd    0.04991   -0.06398   -0.00534
  2 Pd   -0.01961    0.02278   -0.00280
  3 Pd    0.02440   -0.01075    0.02027
  4 Au   -0.04835   -0.01437   -0.12734
  5 Au   -0.00724    0.02816   -0.14908
  6 Pd   -0.02926    0.03655    0.15069
  7 Pd   -0.12187    0.02554    0.10759
  8 Au   -0.01245    0.00142   -0.05135
  9 Pd   -0.02142    0.02381   -0.00347
 10 Au    0.04610   -0.00256   -0.07564
 11 Pd    0.06792    0.04582   -0.07718
 12 Pd   -0.06395   -0.03467    0.04378
 13 Au   -0.04048    0.01788    0.06617
 14 Pd    0.02455   -0.05607    0.00470
 15 Pd    0.00943   -0.03269    0.00939
 16 Pd    0.03758   -0.05993   -0.28058
 17 Pd    0.06060   -0.03679   -0.04946
 18 Pd    0.04728   -0.07727    0.05844
 19 Pd    0.05940   -0.03763    0.08746
 20 Pd   -0.01520    0.01559   -0.04312
 21 Pd   -0.07833    0.02244    0.02813
 22 Pd   -0.05267    0.00534   -0.02041
 23 Pd   -0.06608    0.03162    0.08756
 24 Pd    0.02967   -0.03276    0.03178
 25 Au   -0.00944   -0.00136   -0.02126
 26 Pd    0.00381   -0.05529   -0.00729
 27 Pd   -0.00260    0.03143   -0.02101
 28 Pd   -0.00223    0.02563   -0.10887
 29 Pd   -0.07839    0.04596   -0.11000
 30 Pd   -0.04142    0.05177    0.04761
 31 Pd    0.02154    0.01353    0.04094
 32 Au   -0.04477    0.00779   -0.05088
 33 Pd    0.04083   -0.00331   -0.07203
 34 Pd   -0.05187    0.02113    0.02589
 35 Pd   -0.05108   -0.02813   -0.05280
 36 Pd    0.02383    0.00334    0.10538
 37 Pd    0.05937    0.01669    0.08886
 38 Pd    0.02212    0.01504   -0.07302
 39 Au    0.06672   -0.00665    0.06943
 40 Pd    0.04411    0.01535    0.07066
 41 Au    0.02811   -0.04920   -0.12171
 42 Au    0.01184   -0.00387    0.18820
 43 Pd    0.00814   -0.00397    0.09879
 44 Pd    0.01989   -0.00953    0.04467
 45 Pd    0.03323    0.01778    0.00623
 46 Pd   -0.10286    0.14602   -0.02921

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352531   -0.039939   10.053216    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137424    2.161801   10.061301    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566684    4.044144   10.804952    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759690    1.831383   10.802661    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.283189    3.708367   11.459084    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.453917    1.446108   11.436084    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940420    3.320304   12.474763    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176932    1.121678   12.453047    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.672516    2.938005   13.271716    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900339    0.730419   13.263107    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.404456    2.591531   14.115782    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559528    0.350886   14.093605    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100817    2.230473   14.922494    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.249826   -0.012629   14.945871    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796212    1.863561   15.749348    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579350    4.049065   15.760251    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502587    1.476325   16.562958    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338692    3.680703   16.648537    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191040    1.120767   17.480905    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980817    3.256535   17.398682    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880082    0.766208   18.218034    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686764    2.917926   18.190463    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576459    0.403760   18.952102    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309290    2.553832   18.904755    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882023    4.366471   10.093935    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.665954    6.583486    9.986803    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193264    8.427837   10.807911    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386517    6.241099   10.794217    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.819902    8.065047   11.565760    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.089095    5.881029   11.542500    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521502    7.703659   12.447744    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737128    5.523027   12.468094    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.298067    7.297318   13.243858    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486601    5.140365   13.276919    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991071    6.942916   14.081436    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.206203    4.770897   14.130341    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669172    6.556883   14.907007    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849921    4.421656   14.933566    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377967    6.191814   15.752654    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.184622    8.436233   15.763249    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.050812    5.794332   16.632975    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.917728    8.037413   16.543916    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.769302    5.453683   17.543046    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.620029    7.681467   17.490887    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.530304    5.124211   18.162136    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275027    7.308547   18.177938    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.924684    7.050512   18.931091    ( 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 22:43:03  -135.538082  -2.01
iter:   2 22:44:17  -144.390155  -1.93  -2.16
iter:   3 22:45:32  -134.959602  -2.33  -1.80
iter:   4 22:46:46  -134.115018  -3.02  -2.33
iter:   5 22:48:00  -134.066646  -3.56  -2.76
iter:   6 22:49:13  -134.050855c -4.18  -2.85
iter:   7 22:50:28  -134.035652c -4.62  -2.96
iter:   8 22:51:42  -134.030286c -4.35  -3.10
iter:   9 22:52:56  -134.028170c -4.67  -3.31
iter:  10 22:54:09  -134.027544c -5.22  -3.43
iter:  11 22:55:23  -134.027499c -5.09  -3.50
iter:  12 22:56:38  -134.028598c -5.47  -3.59
iter:  13 22:57:53  -134.027040c -5.67  -3.64
iter:  14 22:59:08  -134.026829c -6.13  -3.86
iter:  15 23:00:24  -134.026968c -5.93  -3.93
iter:  16 23:01:38  -134.026720c -6.40  -4.09c
iter:  17 23:02:52  -134.026792c -6.68  -4.18c
iter:  18 23:04:06  -134.027147c -6.70  -4.25c
iter:  19 23:05:21  -134.026778c -7.06  -4.10c
iter:  20 23:06:35  -134.026806c -7.08  -4.37c
iter:  21 23:07:49  -134.026882c -7.32  -4.49c
iter:  22 23:09:03  -134.026829c -7.35  -4.55c
iter:  23 23:10:17  -134.026867c -7.69c -4.68c

Converged after 23 iterations.

Dipole moment: (-152.038177, 4.835312, 0.104692) |e|*Ang

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

Kinetic:       -231.384301
Potential:      +33.961523
External:        +0.000000
XC:             +68.039966
Entropy (-ST):   -2.543618
Local:           -3.372247
--------------------------
Free energy:   -135.298676
Extrapolated:  -134.026867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44261    1.39996
  0   350     -0.43518    1.36832
  0   351     -0.42281    1.31368
  0   352     -0.40029    1.20890

  1   349     -0.40903    1.25029
  1   350     -0.38798    1.14936
  1   351     -0.36339    1.02753
  1   352     -0.34418    0.93159


Fermi level: -0.35789

No gap

Forces in eV/Ang:
  0 Pd    0.02987   -0.00044   -0.00701
  1 Pd   -0.01495   -0.03051    0.02553
  2 Pd   -0.00487    0.03521   -0.02769
  3 Pd    0.02526   -0.00679    0.03600
  4 Au    0.03242   -0.06106   -0.03572
  5 Au    0.05259   -0.01512   -0.05640
  6 Pd   -0.02704    0.01336    0.07232
  7 Pd   -0.04968   -0.00401    0.01843
  8 Au   -0.02247    0.01748    0.01099
  9 Pd   -0.03854    0.01638    0.00685
 10 Au   -0.01664    0.04028   -0.08233
 11 Pd    0.02789    0.00899   -0.12333
 12 Pd   -0.01580   -0.03790    0.08628
 13 Au    0.06138   -0.04998    0.04216
 14 Pd    0.01662   -0.05545   -0.04701
 15 Pd    0.04444   -0.03643   -0.00617
 16 Pd   -0.00250    0.00103   -0.04806
 17 Pd   -0.02089   -0.05980   -0.09390
 18 Pd   -0.03973   -0.05242   -0.00015
 19 Pd    0.02010    0.02382    0.05281
 20 Pd    0.02967    0.00047   -0.03905
 21 Pd    0.00496   -0.02102    0.00580
 22 Pd   -0.04181   -0.00268   -0.06718
 23 Pd   -0.03370   -0.00915    0.04949
 24 Pd   -0.00385   -0.01933   -0.01449
 25 Au    0.00256    0.02224    0.01071
 26 Pd   -0.00610   -0.00847    0.02280
 27 Pd   -0.03473   -0.01257   -0.01116
 28 Pd    0.05441    0.00240   -0.01709
 29 Pd   -0.04587   -0.01375   -0.00447
 30 Pd   -0.01916    0.01710    0.02983
 31 Pd    0.00744    0.03414    0.06248
 32 Au   -0.05112    0.07170    0.00028
 33 Pd   -0.01100    0.01160   -0.03886
 34 Pd   -0.03999    0.01256   -0.04713
 35 Pd   -0.01210    0.00866   -0.04105
 36 Pd    0.04651    0.01427    0.05231
 37 Pd    0.03040   -0.02721    0.08827
 38 Pd    0.03667    0.01288   -0.03110
 39 Au    0.00971   -0.02027   -0.01551
 40 Pd    0.04678    0.01403   -0.02713
 41 Au    0.03447    0.00176   -0.03000
 42 Au    0.00779    0.07442    0.08530
 43 Pd   -0.04450    0.01005    0.01830
 44 Pd    0.00398   -0.00628    0.03043
 45 Pd   -0.00766    0.00747    0.02932
 46 Pd   -0.02717    0.07772    0.06883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367042   -0.046313   10.057003    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143013    2.152405   10.069256    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563891    4.050117   10.800731    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.761183    1.830084   10.806094    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.284505    3.703474   11.435567    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457308    1.445333   11.407597    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931888    3.325694   12.490371    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165082    1.124623   12.460153    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.671161    2.939998   13.270466    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894752    0.732133   13.263687    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.404381    2.598975   14.100703    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562698    0.353823   14.073903    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.098832    2.225914   14.935525    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255879   -0.020110   14.955661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799688    1.857549   15.744536    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583648    4.045083   15.761531    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504969    1.475431   16.548447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.343638    3.673065   16.644236    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188693    1.113478   17.492311    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986083    3.254633   17.410779    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881776    0.770272   18.214490    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684265    2.914705   18.192040    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568412    0.407040   18.937798    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.296100    2.552653   18.904086    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883395    4.360237   10.101694    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.665841    6.585240    9.986232    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194504    8.424770   10.808659    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381879    6.241175   10.788967    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.822147    8.066397   11.553037    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082253    5.882114   11.529314    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.513840    7.708913   12.452156    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735946    5.530346   12.477599    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291789    7.304859   13.242236    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487189    5.140793   13.269159    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984814    6.943845   14.075899    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.204871    4.772114   14.125198    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675537    6.554626   14.918130    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854295    4.422043   14.950816    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383240    6.191947   15.746703    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.187444    8.433450   15.763628    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.057084    5.790967   16.638900    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.927666    8.031902   16.534427    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.770258    5.460071   17.574533    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.619332    7.681029   17.506987    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.535599    5.122588   18.165216    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274477    7.308214   18.180927    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.913350    7.073291   18.931424    ( 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 23:12:06  -134.311084  -2.47
iter:   2 23:13:20  -134.253144  -2.89  -2.53
iter:   3 23:14:34  -134.155183c -3.54  -2.65
iter:   4 23:15:47  -134.069256c -4.06  -2.72
iter:   5 23:17:02  -134.057828c -4.59  -3.04
iter:   6 23:18:16  -134.055393c -4.68  -3.24
iter:   7 23:19:29  -134.053585c -4.89  -3.38
iter:   8 23:20:44  -134.053012c -5.10  -3.55
iter:   9 23:22:01  -134.052530c -5.47  -3.66
iter:  10 23:23:18  -134.055128c -5.41  -3.77
iter:  11 23:24:35  -134.052533c -5.85  -3.62
iter:  12 23:25:51  -134.052598c -6.20  -3.90
iter:  13 23:27:08  -134.052647c -6.32  -4.09c
iter:  14 23:28:25  -134.052551c -6.48  -4.19c
iter:  15 23:29:42  -134.052525c -6.63  -4.32c
iter:  16 23:30:58  -134.052492c -6.92  -4.41c
iter:  17 23:32:14  -134.052514c -7.19  -4.51c
iter:  18 23:33:30  -134.052369c -7.38  -4.56c
iter:  19 23:34:47  -134.052490c -7.68c -4.48c

Converged after 19 iterations.

Dipole moment: (-151.417579, 5.606630, 0.102545) |e|*Ang

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

Kinetic:       -232.921589
Potential:      +35.188340
External:        +0.000000
XC:             +68.314114
Entropy (-ST):   -2.534288
Local:           -3.366211
--------------------------
Free energy:   -135.319634
Extrapolated:  -134.052490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44971    1.39989
  0   350     -0.44245    1.36899
  0   351     -0.43120    1.31939
  0   352     -0.40695    1.20671

  1   349     -0.41625    1.25076
  1   350     -0.39530    1.15033
  1   351     -0.36942    1.02205
  1   352     -0.34975    0.92387


Fermi level: -0.36500

No gap

Forces in eV/Ang:
  0 Pd   -0.00945    0.01820   -0.03181
  1 Pd   -0.00996   -0.01118    0.01220
  2 Pd    0.00150    0.00230   -0.00777
  3 Pd    0.01857    0.00710    0.04281
  4 Au    0.01535   -0.02437   -0.00180
  5 Au    0.03171    0.00699   -0.01840
  6 Pd    0.01338   -0.00679    0.02061
  7 Pd    0.00365   -0.01013    0.00207
  8 Au   -0.02853    0.02601   -0.00683
  9 Pd   -0.02192    0.02184   -0.00904
 10 Au   -0.01058   -0.01580   -0.03755
 11 Pd    0.02277   -0.00617   -0.05360
 12 Pd   -0.01668   -0.00923    0.05466
 13 Au   -0.00339    0.01941    0.01281
 14 Pd    0.01258   -0.03725   -0.03043
 15 Pd    0.02593    0.00056    0.01389
 16 Pd    0.00318    0.00898   -0.01600
 17 Pd   -0.03970   -0.03003   -0.06601
 18 Pd   -0.04056   -0.01435   -0.00703
 19 Pd   -0.00474    0.03603    0.03052
 20 Pd    0.00017    0.00501   -0.05117
 21 Pd    0.00766    0.02148   -0.02534
 22 Pd   -0.01457   -0.01274   -0.02191
 23 Pd    0.01169   -0.01509    0.02617
 24 Pd   -0.01902   -0.00525   -0.00022
 25 Au   -0.00620    0.01975    0.01710
 26 Pd    0.00990   -0.00088    0.02952
 27 Pd   -0.01284   -0.03448    0.01516
 28 Pd    0.02341   -0.00777    0.01154
 29 Pd   -0.01705   -0.02126    0.03679
 30 Pd    0.01957   -0.01082    0.00468
 31 Pd   -0.01061   -0.00343    0.03358
 32 Au   -0.03348    0.02362   -0.02578
 33 Pd   -0.01408    0.02619   -0.02224
 34 Pd   -0.00247    0.00448   -0.03780
 35 Pd    0.00689    0.02181   -0.01677
 36 Pd    0.02114    0.00076    0.01509
 37 Pd    0.01282   -0.01677    0.05353
 38 Pd    0.03195   -0.03131    0.02971
 39 Au    0.03106   -0.02965    0.01258
 40 Pd    0.01857    0.02110   -0.03162
 41 Au   -0.01105    0.01456   -0.03431
 42 Au    0.01393    0.04528    0.03594
 43 Pd   -0.02563    0.00166   -0.00971
 44 Pd    0.00437   -0.00739   -0.00608
 45 Pd   -0.01784   -0.00325    0.00985
 46 Pd    0.01052    0.01446    0.07355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371033   -0.046523   10.053955    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.144227    2.147718   10.073164    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563234    4.051921   10.798831    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764085    1.830668   10.812576    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285881    3.699140   11.427395    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461901    1.447057   11.395765    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930593    3.326783   12.498137    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161240    1.124669   12.463651    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.668310    2.943710   13.268556    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890144    0.735237   13.262911    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.402864    2.598818   14.089889    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566714    0.354625   14.060811    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095841    2.223020   14.946475    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.257237   -0.019438   14.960346    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802572    1.851027   15.739349    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587743    4.044263   15.763895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506426    1.476122   16.540893    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.340688    3.666962   16.635351    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183107    1.109495   17.495688    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987239    3.258369   17.418884    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881777    0.772662   18.206919    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683986    2.916904   18.189194    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564038    0.406580   18.930798    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.293231    2.550393   18.906838    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881414    4.357489   10.104899    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664842    6.588239    9.988104    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196633    8.423442   10.812271    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378866    6.236639   10.788958    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825239    8.065829   11.549773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078084    5.879874   11.529154    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.513919    7.709431   12.454046    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733999    5.532053   12.484508    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285681    7.309987   13.238972    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485987    5.143702   13.263565    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982358    6.944785   14.069923    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.205165    4.775454   14.121140    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679842    6.553435   14.924345    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857488    4.420788   14.963782    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389126    6.187987   15.748534    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.192402    8.428434   15.765167    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061656    5.792628   16.637439    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.929424    8.031030   16.526123    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.772268    5.467644   17.589883    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.616235    7.680789   17.511565    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.538177    5.121064   18.165326    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272013    7.307557   18.183052    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.910758    7.082795   18.940349    ( 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 23:36:37  -134.105411  -2.94
iter:   2 23:37:53  -134.845483  -3.31  -2.89
iter:   3 23:39:09  -134.070999  -3.65  -2.31
iter:   4 23:40:25  -134.064454  -4.48  -3.22
iter:   5 23:41:40  -134.063152c -5.04  -3.45
iter:   6 23:42:56  -134.062627c -5.17  -3.51
iter:   7 23:44:12  -134.062237c -5.30  -3.63
iter:   8 23:45:28  -134.062005c -5.67  -3.80
iter:   9 23:46:45  -134.063808c -5.84  -3.84
iter:  10 23:48:00  -134.062068c -6.03  -3.69
iter:  11 23:49:16  -134.062112c -6.11  -4.09c
iter:  12 23:50:32  -134.062124c -6.53  -4.24c
iter:  13 23:51:48  -134.062074c -6.76  -4.32c
iter:  14 23:53:04  -134.062069c -6.90  -4.46c
iter:  15 23:54:19  -134.061911c -7.08  -4.54c
iter:  16 23:55:35  -134.062055c -7.55c -4.44c

Converged after 16 iterations.

Dipole moment: (-151.414856, 5.695703, 0.101773) |e|*Ang

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

Kinetic:       -233.551472
Potential:      +35.708392
External:        +0.000000
XC:             +68.404583
Entropy (-ST):   -2.531454
Local:           -3.357830
--------------------------
Free energy:   -135.327782
Extrapolated:  -134.062055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45312    1.40498
  0   350     -0.44555    1.37287
  0   351     -0.43380    1.32118
  0   352     -0.40866    1.20437

  1   349     -0.41870    1.25195
  1   350     -0.39804    1.15297
  1   351     -0.37165    1.02222
  1   352     -0.35157    0.92201


Fermi level: -0.36720

No gap

Forces in eV/Ang:
  0 Pd   -0.00688    0.00326   -0.01721
  1 Pd    0.00617   -0.00708    0.00906
  2 Pd   -0.00527    0.00046   -0.01226
  3 Pd    0.00365    0.00313    0.01162
  4 Au    0.01011   -0.00291    0.00852
  5 Au    0.01335   -0.00555   -0.00918
  6 Pd   -0.00085   -0.01042    0.00577
  7 Pd    0.02251   -0.00748   -0.01704
  8 Au   -0.00541    0.01804    0.01570
  9 Pd   -0.00440    0.00173    0.00835
 10 Au   -0.00768    0.00243   -0.01695
 11 Pd   -0.00036   -0.01090   -0.01491
 12 Pd    0.00129    0.00747    0.01625
 13 Au    0.00019   -0.00305    0.00262
 14 Pd    0.00240    0.00174   -0.01694
 15 Pd    0.00421    0.00661   -0.00886
 16 Pd   -0.01297    0.00614    0.01649
 17 Pd   -0.01189   -0.00328   -0.02015
 18 Pd   -0.00856    0.00305    0.00082
 19 Pd   -0.01811    0.02148    0.01632
 20 Pd   -0.00908    0.00334   -0.02845
 21 Pd    0.01110    0.01317   -0.02343
 22 Pd   -0.00357    0.00037   -0.01244
 23 Pd    0.01188   -0.01322   -0.00101
 24 Pd   -0.01351    0.00554    0.00894
 25 Au   -0.00899    0.00406    0.01393
 26 Pd    0.00209   -0.00297    0.00910
 27 Pd   -0.00140   -0.00828   -0.00340
 28 Pd    0.00451   -0.00061    0.01213
 29 Pd   -0.00190   -0.01210    0.03172
 30 Pd    0.01620   -0.00634   -0.01627
 31 Pd   -0.00834   -0.00777    0.00170
 32 Au   -0.00677   -0.00141    0.00706
 33 Pd   -0.00229    0.00752    0.01454
 34 Pd    0.01018    0.00511   -0.02154
 35 Pd    0.00792    0.00022   -0.00035
 36 Pd    0.01216    0.00189   -0.00937
 37 Pd   -0.00363   -0.00682    0.01989
 38 Pd    0.00965   -0.00341    0.01019
 39 Au   -0.01393   -0.02050   -0.00833
 40 Pd    0.00054    0.00674    0.00438
 41 Au   -0.00859    0.00673    0.00241
 42 Au    0.00056    0.02632    0.01795
 43 Pd   -0.00362   -0.00117   -0.01491
 44 Pd    0.00878   -0.00823    0.00357
 45 Pd   -0.00421   -0.00348    0.00960
 46 Pd    0.01106    0.00136    0.02341

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.696    29.696   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    126.515   126.515   1.1% |
Hamiltonian:                                19.573     0.108   0.0% |
 Atomic:                                     2.414     1.297   0.0% |
  XC Correction:                             1.117     1.117   0.0% |
 Calculate atomic Hamiltonians:             11.069    11.069   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 5.924     5.924   0.1% |
LCAO initialization:                       118.948     0.486   0.0% |
 LCAO eigensolver:                           8.681     0.003   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.642     0.642   0.0% |
  Potential matrix:                          7.861     7.861   0.1% |
  Sum over cells:                            0.054     0.054   0.0% |
 LCAO to grid:                             108.046   108.046   1.0% |
 Set positions (LCAO WFS):                   1.735     0.406   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.899     0.899   0.0% |
  ST tci:                                    0.332     0.332   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.870     0.870   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                               10743.097    93.951   0.8% |
 Davidson:                                9363.270  1828.864  16.5% |------|
  Apply H:                                 938.994   924.599   8.3% |--|
   HMM T:                                   14.395    14.395   0.1% |
  Subspace diag:                          1602.085     0.037   0.0% |
   calc_h_matrix:                         1166.168   251.899   2.3% ||
    Apply H:                               914.269   899.686   8.1% |--|
     HMM T:                                 14.582    14.582   0.1% |
   diagonalize:                             37.506    37.506   0.3% |
   rotate_psi:                             398.374   398.374   3.6% ||
  calc. matrices:                         3464.989  1617.844  14.6% |-----|
   Apply H:                               1847.145  1818.537  16.4% |------|
    HMM T:                                  28.609    28.609   0.3% |
  diagonalize:                             781.710   781.710   7.0% |--|
  rotate_psi:                              746.628   746.628   6.7% |--|
 Density:                                  797.053     0.008   0.0% |
  Atomic density matrices:                   2.069     2.069   0.0% |
  Mix:                                     312.909   312.909   2.8% ||
  Multipole moments:                         0.153     0.153   0.0% |
  Pseudo density:                          481.914   481.907   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              456.493     2.382   0.0% |
  Atomic:                                   60.282    34.753   0.3% |
   XC Correction:                           25.529    25.529   0.2% |
  Calculate atomic Hamiltonians:           257.149   257.149   2.3% ||
  Communicate:                               0.152     0.152   0.0% |
  Poisson:                                   1.147     1.147   0.0% |
  XC 3D grid:                              135.381   135.381   1.2% |
 Orthonormalize:                            32.329     0.003   0.0% |
  calc_s_matrix:                             5.212     5.212   0.0% |
  inverse-cholesky:                          0.567     0.567   0.0% |
  projections:                              17.996    17.996   0.2% |
  rotate_psi_s:                              8.551     8.551   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      51.806    51.806   0.5% |
-------------------------------------------------------------------
Total:                                             11090.538 100.0%

Memory usage: 1.31 GiB
Date: Wed Mar 22 23:55:57 2023
