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

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 20:07:53 2023
Arch:   x86_64
Pid:    49151
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: 224.22 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      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd            AAu                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd    Pd       Au                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 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 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    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 Au     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 Au     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 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 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 20:12:12  -174.140825
iter:   2 20:13:43  -162.020507  -1.30  -1.20
iter:   3 20:15:12  -157.294168  -1.57  -1.27
iter:   4 20:16:42  -197.852995  -0.76  -1.31
iter:   5 20:18:11  -150.875288  -0.83  -1.26
iter:   6 20:19:40  -140.261641  -1.77  -1.72
iter:   7 20:21:08  -136.540254  -2.09  -1.80
iter:   8 20:22:38  -135.688121  -1.95  -1.86
iter:   9 20:24:09  -135.466322  -2.63  -1.94
iter:  10 20:25:40  -134.909533  -2.61  -1.97
iter:  11 20:27:10  -134.517546  -2.94  -2.11
iter:  12 20:28:40  -134.440064  -3.10  -2.17
iter:  13 20:30:10  -134.309602c -3.17  -2.29
iter:  14 20:31:38  -134.300445c -3.19  -2.42
iter:  15 20:33:08  -134.335709c -3.36  -2.51
iter:  16 20:34:37  -134.166615c -3.72  -2.53
iter:  17 20:35:55  -134.151700c -4.09  -2.80
iter:  18 20:37:22  -134.146197c -4.35  -2.89
iter:  19 20:38:52  -134.142416c -4.23  -2.94
iter:  20 20:40:20  -134.143476c -4.80  -3.02
iter:  21 20:41:48  -134.142501c -5.12  -3.05
iter:  22 20:43:17  -134.147150c -5.34  -3.12
iter:  23 20:44:47  -134.144851c -5.08  -3.10
iter:  24 20:46:16  -134.143988c -5.23  -3.20
iter:  25 20:47:46  -134.143973c -5.25  -3.34
iter:  26 20:49:15  -134.143439c -5.65  -3.45
iter:  27 20:50:47  -134.142905c -5.56  -3.56
iter:  28 20:52:17  -134.145108c -5.55  -3.67
iter:  29 20:53:47  -134.142127c -5.77  -3.49
iter:  30 20:55:16  -134.141900c -6.22  -3.98
iter:  31 20:56:46  -134.141879c -6.23  -4.14c
iter:  32 20:58:15  -134.141965c -6.96  -4.27c
iter:  33 20:59:44  -134.141943c -6.75  -4.34c
iter:  34 21:01:13  -134.141993c -7.18  -4.53c
iter:  35 21:02:40  -134.142033c -7.48c -4.69c

Converged after 35 iterations.

Dipole moment: (-155.916334, 2.032512, 0.156449) |e|*Ang

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

Kinetic:       -226.492801
Potential:      +29.075275
External:        +0.000000
XC:             +67.920287
Entropy (-ST):   -2.568095
Local:           -3.360746
--------------------------
Free energy:   -135.426081
Extrapolated:  -134.142033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45659    1.48431
  0   350     -0.42826    1.36871
  0   351     -0.41685    1.31843
  0   352     -0.39452    1.21482

  1   349     -0.39469    1.21564
  1   350     -0.38113    1.15016
  1   351     -0.36553    1.07315
  1   352     -0.35119    1.00159


Fermi level: -0.35087

No gap

Forces in eV/Ang:
  0 Pd    0.03119    0.02380    0.38183
  1 Pd   -0.03203    0.02022    0.38565
  2 Pd    0.21255   -0.17579    0.21353
  3 Pd    0.08344    0.10219    0.07617
  4 Pd   -0.06987    0.02358   -0.18076
  5 Pd    0.06242    0.19992   -0.20586
  6 Pd   -0.18514   -0.10358   -0.06725
  7 Pd   -0.13835    0.19576   -0.09184
  8 Pd    0.18409   -0.11228   -0.05499
  9 Pd   -0.03450    0.29392    0.22444
 10 Pd   -0.07295    0.13114   -0.04060
 11 Pd    0.05868    0.32001    0.06827
 12 Pd   -0.02700    0.01812   -0.07060
 13 Au    0.01450    0.02475   -0.04975
 14 Pd    0.02947    0.12856   -0.22135
 15 Pd    0.17139    0.02675    0.01807
 16 Pd    0.10903    0.19483    0.19296
 17 Pd   -0.00680   -0.06414    0.26191
 18 Pd   -0.07942    0.15019    0.26945
 19 Pd   -0.01710   -0.12776    0.15735
 20 Au   -0.26566    0.21621    0.50940
 21 Pd    0.14714    0.12211   -0.10014
 22 Pd    0.13157    0.13501   -0.30365
 23 Pd   -0.26792   -0.11885   -0.61620
 24 Au   -0.09491   -0.14454   -0.08111
 25 Au    0.19191    0.01945   -0.18895
 26 Au   -0.13067   -0.03309   -0.44187
 27 Pd    0.04679   -0.11497    0.15706
 28 Au    0.07624    0.25983   -0.66049
 29 Pd   -0.27461   -0.20838   -0.28123
 30 Pd    0.09022    0.06216   -0.02302
 31 Pd    0.14264   -0.12493    0.04053
 32 Pd   -0.12994   -0.20229    0.01646
 33 Pd    0.07809   -0.06676    0.03898
 34 Au   -0.13090    0.12177   -0.25353
 35 Pd   -0.35096   -0.18558   -0.11608
 36 Pd    0.33475   -0.12355   -0.09512
 37 Au    0.20425   -0.37137   -0.07638
 38 Pd   -0.10648   -0.14473    0.08395
 39 Pd   -0.28885    0.18695   -0.13611
 40 Au   -0.46662   -0.38736    0.80387
 41 Au    0.40205    0.08443    0.21304
 42 Pd    0.26048   -0.17281    0.47911
 43 Pd    0.20552   -0.14156    0.41409
 44 Pd    0.00249   -0.01196   -0.33948
 45 Pd   -0.16386   -0.07499   -0.15064
 46 Pd    0.06300    0.14728   -0.26386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284005    0.002380   10.038183    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072869    2.200667   10.038565    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609362    4.013271   10.840740    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801264    1.842423   10.827003    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273899    3.666766   11.620698    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491942    1.485755   11.618188    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955152    3.287610   12.451435    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164644    1.118899   12.448976    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708923    2.920299   13.272047    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891877    0.762274   13.299991    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375998    2.578200   14.092873    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593975    0.398442   14.103760    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073372    2.200457   14.909260    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282336    0.002475   14.911344    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795867    1.845061   15.713571    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605245    4.033524   15.737513    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496602    1.485247   16.574389    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280206    3.657994   16.581284    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170536    1.114341   17.401425    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971955    3.285192   17.390215    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.868762    0.754503   18.244807    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705228    2.943737   18.183852    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601263    0.379941   18.982887    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356501    2.553201   18.951633    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861767    4.382836    9.991889    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.685635    6.597880    9.981105    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.165412    8.424830   10.775200    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387972    6.217998   10.835093    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878882    8.087681   11.572724    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048611    5.842216   11.610651    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.573060    7.701474   12.455858    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783115    5.484120   12.462213    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.267892    7.308588   13.279193    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493509    5.123496   13.281445    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.960575    6.974553   14.071580    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.143383    4.745173   14.085325    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.699919    6.583580   14.906808    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.891683    4.360153   14.908682    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372645    6.215021   15.744102    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149594    8.446834   15.722096    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.029410    5.824318   16.635480    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.911463    8.070142   16.576397    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794899    5.479331   17.422390    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584590    7.681101   17.415889    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485949    5.128975   18.159918    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264500    7.321318   18.178802    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979965    6.977104   18.986867    ( 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 21:05:04  -143.640579  -1.30
iter:   2 21:06:36  -165.793845  -1.23  -1.80
iter:   3 21:08:06  -138.370476  -1.65  -1.53
iter:   4 21:09:37  -135.695261  -2.46  -2.01
iter:   5 21:11:09  -135.214237  -2.67  -2.29
iter:   6 21:12:40  -134.735797  -3.38  -2.29
iter:   7 21:14:10  -134.644915  -3.16  -2.55
iter:   8 21:15:43  -134.574819c -3.77  -2.60
iter:   9 21:17:16  -134.553607c -3.44  -2.76
iter:  10 21:18:49  -134.541866c -4.23  -2.89
iter:  11 21:20:22  -134.551334c -4.55  -2.96
iter:  12 21:21:55  -134.536429c -4.74  -2.93
iter:  13 21:23:28  -134.532091c -4.68  -3.06
iter:  14 21:25:00  -134.531858c -4.75  -3.24
iter:  15 21:26:23  -134.530698c -4.84  -3.29
iter:  16 21:27:53  -134.530592c -5.08  -3.53
iter:  17 21:29:25  -134.530684c -5.39  -3.70
iter:  18 21:31:30  -134.530248c -5.53  -3.69
iter:  19 21:32:57  -134.529744c -6.00  -3.73
iter:  20 21:34:25  -134.529687c -6.32  -3.95
iter:  21 21:35:52  -134.529601c -6.40  -4.01c
iter:  22 21:37:19  -134.529614c -6.39  -4.11c
iter:  23 21:38:45  -134.529606c -6.96  -4.15c
iter:  24 21:40:12  -134.529647c -7.01  -4.23c
iter:  25 21:41:36  -134.529719c -6.74  -4.20c
iter:  26 21:43:01  -134.529709c -7.07  -4.33c
iter:  27 21:44:27  -134.529715c -7.24  -4.45c
iter:  28 21:45:53  -134.529713c -7.55c -4.63c

Converged after 28 iterations.

Dipole moment: (-153.688358, 3.400414, 0.146799) |e|*Ang

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

Kinetic:       -232.284262
Potential:      +33.685104
External:        +0.000000
XC:             +68.727773
Entropy (-ST):   -2.556365
Local:           -3.380146
--------------------------
Free energy:   -135.807895
Extrapolated:  -134.529713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46252    1.46760
  0   350     -0.43479    1.35254
  0   351     -0.42338    1.30164
  0   352     -0.39756    1.18021

  1   349     -0.40246    1.20381
  1   350     -0.38732    1.13028
  1   351     -0.37409    1.06479
  1   352     -0.36135    1.00115


Fermi level: -0.36112

No gap

Forces in eV/Ang:
  0 Pd   -0.01425    0.00564    0.19974
  1 Pd   -0.02529    0.01496    0.17710
  2 Pd    0.04034   -0.01304    0.04426
  3 Pd    0.00537    0.05937    0.03984
  4 Pd   -0.05709    0.01564   -0.16863
  5 Pd    0.04108    0.06007   -0.13847
  6 Pd   -0.05961    0.05653    0.01588
  7 Pd   -0.04239    0.02515    0.06969
  8 Pd    0.09849   -0.00579   -0.06910
  9 Pd   -0.04117    0.00273   -0.08628
 10 Pd    0.00640    0.00976    0.02094
 11 Pd    0.03245    0.00760   -0.01798
 12 Pd   -0.12821    0.05902    0.04152
 13 Au   -0.07623    0.05705    0.07962
 14 Pd    0.03215   -0.11059    0.12302
 15 Pd    0.06045   -0.02281   -0.05864
 16 Pd    0.08558    0.00712   -0.11983
 17 Pd    0.07635   -0.08428    0.05180
 18 Pd   -0.00187    0.00309    0.14579
 19 Pd    0.05898   -0.08333    0.09092
 20 Au   -0.09884    0.07147    0.18778
 21 Pd   -0.05269    0.02156   -0.06903
 22 Pd    0.03872    0.10331   -0.08842
 23 Pd   -0.14808   -0.03804   -0.21758
 24 Au    0.05193   -0.02012   -0.01042
 25 Au    0.13089   -0.12668   -0.07350
 26 Au    0.03660   -0.03696   -0.11703
 27 Pd   -0.01895   -0.07558    0.05147
 28 Au   -0.01485    0.05588   -0.30179
 29 Pd   -0.03270   -0.03793   -0.15590
 30 Pd   -0.09205    0.04324    0.00531
 31 Pd   -0.02250    0.03668   -0.07823
 32 Pd   -0.00575   -0.00780   -0.04595
 33 Pd   -0.01924   -0.03048    0.00670
 34 Au    0.01587   -0.07218    0.08948
 35 Pd    0.03121   -0.02394    0.09794
 36 Pd   -0.03437   -0.02672    0.01174
 37 Au   -0.11648    0.20755    0.08687
 38 Pd    0.01505   -0.01169   -0.03275
 39 Pd    0.08032   -0.00693    0.09769
 40 Au    0.07177   -0.14067    0.12667
 41 Au   -0.05657   -0.12889   -0.15938
 42 Pd   -0.00951   -0.06916    0.16326
 43 Pd    0.14167   -0.02391    0.22394
 44 Pd    0.03784    0.00126   -0.09911
 45 Pd   -0.08658    0.08743   -0.02252
 46 Pd    0.06301    0.18485   -0.11369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282869    0.003540   10.070207    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069135    2.202901   10.067885    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.618493    4.008214   10.850370    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803564    1.851720   10.833391    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265518    3.669150   11.596445    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498212    1.497059   11.597144    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944195    3.292512   12.452062    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156720    1.125834   12.455724    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724631    2.917381   13.262484    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886145    0.768387   13.293813    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375350    2.581976   14.094645    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599112    0.405666   14.102895    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057104    2.208057   14.912968    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273265    0.009964   14.920139    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800393    1.834014   15.724319    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616035    4.031251   15.730671    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509251    1.489951   16.563475    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289443    3.646388   16.592792    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168745    1.117674   17.424618    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978858    3.272452   17.404468    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.851407    0.767526   18.277870    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701654    2.948784   18.173410    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.608603    0.395276   18.966064    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333057    2.546195   18.912811    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.866276    4.377525    9.989015    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.705475    6.582714    9.968368    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.167336    8.419643   10.752148    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386566    6.206461   10.844498    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878558    8.099649   11.522696    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039199    5.833462   11.585986    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563536    7.708003   12.456058    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783157    5.486165   12.453408    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264632    7.303654   13.273876    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492683    5.118442   13.283034    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.959950    6.968088   14.077578    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.140314    4.738586   14.095063    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.702282    6.577872   14.906379    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.881403    4.378326   14.917842    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372399    6.210741   15.741732    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153774    8.449659   15.731410    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.029045    5.799436   16.666833    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.912424    8.055981   16.561023    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798853    5.467444   17.451849    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.606020    7.675384   17.451518    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490642    5.128895   18.141079    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.250651    7.330575   18.173076    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.988938    7.002688   18.967725    ( 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 21:47:59  -136.617280  -1.90
iter:   2 21:49:25  -141.574571  -1.94  -2.11
iter:   3 21:50:51  -135.805388  -2.30  -1.89
iter:   4 21:52:18  -134.757503  -3.17  -2.24
iter:   5 21:53:43  -134.707796  -3.40  -2.70
iter:   6 21:55:10  -134.650753c -4.10  -2.71
iter:   7 21:56:35  -134.643199c -4.39  -2.97
iter:   8 21:58:03  -134.638152c -4.21  -3.07
iter:   9 21:59:30  -134.636410c -4.68  -3.22
iter:  10 22:00:56  -134.635894c -5.08  -3.33
iter:  11 22:02:24  -134.637135c -5.20  -3.42
iter:  12 22:03:50  -134.635305c -5.17  -3.39
iter:  13 22:05:17  -134.635286c -5.59  -3.65
iter:  14 22:06:42  -134.635161c -5.87  -3.72
iter:  15 22:08:08  -134.634858c -5.88  -3.83
iter:  16 22:09:37  -134.634798c -6.03  -3.95
iter:  17 22:11:03  -134.634680c -6.30  -4.04c
iter:  18 22:12:29  -134.634618c -6.64  -4.05c
iter:  19 22:13:56  -134.634541c -6.83  -4.15c
iter:  20 22:15:23  -134.634503c -6.96  -4.26c
iter:  21 22:16:49  -134.634467c -6.99  -4.37c
iter:  22 22:18:17  -134.634479c -7.36  -4.49c
iter:  23 22:19:45  -134.634473c -7.57c -4.55c

Converged after 23 iterations.

Dipole moment: (-153.512720, 3.418689, 0.140799) |e|*Ang

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

Kinetic:       -234.371002
Potential:      +35.337677
External:        +0.000000
XC:             +69.026989
Entropy (-ST):   -2.541469
Local:           -3.357404
--------------------------
Free energy:   -135.905207
Extrapolated:  -134.634473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46858    1.45677
  0   350     -0.44194    1.34523
  0   351     -0.42980    1.29070
  0   352     -0.40212    1.15957

  1   349     -0.41093    1.20216
  1   350     -0.39547    1.12697
  1   351     -0.38132    1.05689
  1   352     -0.36882    0.99442


Fermi level: -0.36993

No gap

Forces in eV/Ang:
  0 Pd   -0.00902   -0.01873    0.07669
  1 Pd   -0.01094   -0.00021    0.05934
  2 Pd   -0.01781    0.02639   -0.04481
  3 Pd   -0.02075    0.04027    0.00432
  4 Pd   -0.01692    0.01477   -0.05368
  5 Pd    0.00879   -0.00289   -0.06727
  6 Pd    0.00698    0.09285    0.10017
  7 Pd   -0.00683   -0.01983    0.12379
  8 Pd   -0.06387    0.03728    0.05818
  9 Pd   -0.00659   -0.05733   -0.04877
 10 Pd    0.02676    0.01392   -0.04965
 11 Pd   -0.04672   -0.05435   -0.10499
 12 Pd    0.01666    0.00157    0.06664
 13 Au    0.03458   -0.05855    0.08668
 14 Pd   -0.02987    0.00043    0.02753
 15 Pd   -0.04611   -0.03163   -0.06129
 16 Pd   -0.03821   -0.09944   -0.15607
 17 Pd    0.06672   -0.01042   -0.01328
 18 Pd    0.02070   -0.04074    0.07014
 19 Pd    0.04439   -0.05247    0.04497
 20 Au    0.01198   -0.00712    0.10596
 21 Pd   -0.06028   -0.02041   -0.05707
 22 Pd   -0.03020    0.04522   -0.11896
 23 Pd   -0.07503    0.02746   -0.00539
 24 Au    0.06184   -0.00128   -0.00936
 25 Au    0.08923   -0.10233   -0.03701
 26 Au    0.02423   -0.02866   -0.02763
 27 Pd   -0.02012   -0.00929    0.01288
 28 Au    0.00004   -0.04255   -0.10933
 29 Pd    0.02884    0.02142   -0.03823
 30 Pd   -0.10496    0.00508    0.03954
 31 Pd   -0.06730    0.05727   -0.05059
 32 Pd    0.02343    0.04164   -0.00854
 33 Pd   -0.00466    0.01395    0.00294
 34 Au   -0.02305    0.02042   -0.10659
 35 Pd    0.01554    0.03666    0.01340
 36 Pd   -0.00965    0.00349    0.05701
 37 Au    0.02110   -0.01655    0.06103
 38 Pd    0.06460    0.04067   -0.05483
 39 Pd    0.03240   -0.01546    0.05269
 40 Au    0.01206   -0.03185    0.06152
 41 Au    0.02245   -0.04407   -0.04952
 42 Pd   -0.00106    0.00281    0.06273
 43 Pd   -0.04745    0.02291    0.07728
 44 Pd    0.04630   -0.02331   -0.02589
 45 Pd    0.04178    0.05380    0.01499
 46 Pd    0.04212    0.16868   -0.02126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281431    0.001567   10.096055    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065942    2.203880   10.090325    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.621168    4.008571   10.849492    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802214    1.861658   10.837022    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259428    3.672294   11.578336    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.502310    1.502534   11.578169    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939537    3.306461   12.465689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151666    1.127262   12.474767    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723183    2.920565   13.266498    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882777    0.765066   13.286459    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378246    2.586381   14.088100    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595037    0.403387   14.088516    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053019    2.211308   14.923081    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274734    0.004872   14.935136    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798195    1.830888   15.730484    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615084    4.026202   15.719696    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509611    1.479462   16.539161    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302173    3.640019   16.597391    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170313    1.114466   17.445310    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987517    3.259309   17.417379    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.844375    0.773195   18.309188    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693080    2.948831   18.160718    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.608237    0.408456   18.940740    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311601    2.546408   18.892434    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875834    4.374187    9.985981    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.726933    6.562881    9.956890    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.170404    8.413427   10.736055    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383605    6.199875   10.851105    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.879043    8.100339   11.483265    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037460    5.831465   11.569075    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546042    7.711683   12.461446    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774948    5.493915   12.443350    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265622    7.305966   13.270797    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492338    5.117931   13.284354    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.955477    6.969428   14.063048    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.138535    4.739710   14.099712    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.704483    6.575210   14.913387    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882037    4.380007   14.929204    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380441    6.213623   15.733875    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157585    8.450061   15.741200    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.026900    5.782490   16.693648    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.919082    8.045138   16.549977    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802265    5.461949   17.475548    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.609198    7.675276   17.479073    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498881    5.125531   18.127638    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.249896    7.340979   18.171793    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.998701    7.037018   18.955408    ( 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 22:21:52  -135.546275  -2.15
iter:   2 22:23:17  -142.569946  -2.10  -2.26
iter:   3 22:24:43  -135.075789  -2.53  -1.86
iter:   4 22:26:09  -134.721788  -3.21  -2.50
iter:   5 22:27:34  -134.705942  -3.74  -2.92
iter:   6 22:29:00  -134.693798c -4.23  -2.96
iter:   7 22:30:25  -134.687098c -4.47  -3.12
iter:   8 22:31:51  -134.685171c -4.70  -3.25
iter:   9 22:33:16  -134.684649c -5.13  -3.39
iter:  10 22:34:41  -134.684814c -5.15  -3.49
iter:  11 22:36:08  -134.684872c -5.34  -3.56
iter:  12 22:37:35  -134.683768c -5.55  -3.61
iter:  13 22:39:01  -134.683715c -5.99  -3.81
iter:  14 22:40:27  -134.683615c -6.23  -3.92
iter:  15 22:41:52  -134.683383c -5.99  -3.90
iter:  16 22:43:12  -134.683367c -6.38  -4.21c
iter:  17 22:44:38  -134.683399c -6.68  -4.28c
iter:  18 22:46:04  -134.683360c -7.06  -4.25c
iter:  19 22:47:28  -134.683396c -7.02  -4.35c
iter:  20 22:48:54  -134.683393c -7.16  -4.42c
iter:  21 22:50:20  -134.683418c -7.50c -4.55c

Converged after 21 iterations.

Dipole moment: (-152.938422, 3.729391, 0.134521) |e|*Ang

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

Kinetic:       -235.068061
Potential:      +35.816125
External:        +0.000000
XC:             +69.176997
Entropy (-ST):   -2.530357
Local:           -3.343301
--------------------------
Free energy:   -135.948596
Extrapolated:  -134.683418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47574    1.44662
  0   350     -0.45218    1.34755
  0   351     -0.43715    1.27984
  0   352     -0.41034    1.15223

  1   349     -0.42076    1.20272
  1   350     -0.40573    1.12966
  1   351     -0.39009    1.05215
  1   352     -0.37704    0.98695


Fermi level: -0.37965

No gap

Forces in eV/Ang:
  0 Pd    0.01737   -0.03539   -0.00467
  1 Pd    0.01349   -0.01165    0.02208
  2 Pd   -0.04107    0.00630   -0.04000
  3 Pd   -0.02727   -0.00620    0.01532
  4 Pd    0.02710    0.00341    0.03026
  5 Pd   -0.04693   -0.01128    0.01195
  6 Pd    0.02200    0.03657    0.06619
  7 Pd    0.03403   -0.02972    0.07919
  8 Pd   -0.08277    0.02188    0.02674
  9 Pd   -0.00623   -0.02101   -0.01667
 10 Pd    0.01080   -0.02581   -0.04640
 11 Pd   -0.04672   -0.04147   -0.09580
 12 Pd    0.06750   -0.04522    0.05423
 13 Au    0.03640   -0.06048    0.03282
 14 Pd   -0.04175   -0.04952   -0.02464
 15 Pd   -0.00087   -0.00663    0.00246
 16 Pd   -0.03636   -0.02552   -0.09771
 17 Pd   -0.02013   -0.01766   -0.05105
 18 Pd   -0.01075   -0.02770    0.01746
 19 Pd   -0.00289    0.00659    0.02303
 20 Au    0.03566   -0.00867    0.02439
 21 Pd   -0.01663   -0.02514   -0.02900
 22 Pd   -0.04419    0.02174   -0.04104
 23 Pd   -0.01887    0.03407    0.05555
 24 Au    0.01573    0.00018   -0.01432
 25 Au    0.03174   -0.03259   -0.03031
 26 Au   -0.00402    0.00161    0.02011
 27 Pd    0.01256    0.04933   -0.00051
 28 Au    0.01881   -0.04663   -0.05235
 29 Pd    0.02738    0.02893    0.00138
 30 Pd   -0.04063   -0.03072    0.05550
 31 Pd   -0.03289    0.03413    0.01872
 32 Pd   -0.00433    0.05637   -0.01262
 33 Pd   -0.02693    0.04624   -0.01013
 34 Au   -0.00392   -0.00262   -0.05500
 35 Pd    0.03885    0.05990   -0.01963
 36 Pd   -0.01963   -0.00808    0.03217
 37 Au    0.00574    0.02202    0.04805
 38 Pd    0.04436    0.01512    0.00519
 39 Pd    0.06727   -0.01826    0.01802
 40 Au    0.04625    0.04676   -0.00695
 41 Au   -0.03195   -0.01977   -0.08387
 42 Pd   -0.01491    0.04372   -0.00077
 43 Pd   -0.06446   -0.00257   -0.00665
 44 Pd    0.03089   -0.00338   -0.01446
 45 Pd    0.06210    0.00138    0.03897
 46 Pd    0.03257    0.06534    0.06431

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283335   -0.003471   10.106270    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066465    2.202862   10.102977    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.617824    4.008554   10.845477    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798672    1.864556   10.840858    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260447    3.673847   11.574761    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497890    1.504088   11.572249    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939688    3.315134   12.477828    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153777    1.124841   12.490633    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713946    2.923707   13.269845    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880383    0.762753   13.282173    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380176    2.584717   14.080402    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588498    0.398775   14.072204    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059114    2.206971   14.933105    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278949   -0.003557   14.944126    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792652    1.822485   15.729485    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616334    4.023867   15.716575    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506520    1.474416   16.519251    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303661    3.634619   16.593561    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168889    1.110667   17.455967    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990019    3.255225   17.425605    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.844865    0.775379   18.325020    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688640    2.946314   18.152306    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603353    0.416654   18.926455    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.300542    2.549964   18.889104    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880613    4.372479    9.982820    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.739141    6.551936    9.948153    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.170572    8.411447   10.731215    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384492    6.203288   10.854070    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.881799    8.096189   11.459428    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039041    5.833403   11.561674    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535393    7.709360   12.470173    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768829    5.500364   12.442451    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264640    7.313090   13.267773    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488716    5.123270   13.283587    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.953509    6.968914   14.052283    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.142216    4.746857   14.099111    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.703362    6.572560   14.919168    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882198    4.384694   14.939325    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388105    6.215560   15.732538    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167408    8.448429   15.746811    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.031552    5.780908   16.704592    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.917388    8.038368   16.534705    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802104    5.464720   17.485663    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604253    7.673952   17.489925    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505586    5.124219   18.119523    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256082    7.344634   18.175720    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.006625    7.057457   18.958232    ( 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 22:52:26  -134.815545  -2.55
iter:   2 22:53:52  -134.886801  -3.21  -2.72
iter:   3 22:55:17  -134.951912c -3.46  -2.61
iter:   4 22:56:42  -134.708960c -4.06  -2.54
iter:   5 22:58:07  -134.706974c -4.54  -3.24
iter:   6 22:59:32  -134.705486c -4.81  -3.33
iter:   7 23:00:57  -134.704878c -4.88  -3.41
iter:   8 23:02:21  -134.704601c -5.30  -3.56
iter:   9 23:03:46  -134.704950c -5.39  -3.69
iter:  10 23:05:11  -134.704376c -5.64  -3.65
iter:  11 23:06:36  -134.704017c -5.95  -3.84
iter:  12 23:08:01  -134.703987c -6.17  -4.01c
iter:  13 23:09:26  -134.703921c -6.35  -4.12c
iter:  14 23:10:51  -134.703897c -6.51  -4.26c
iter:  15 23:12:17  -134.703862c -6.66  -4.37c
iter:  16 23:13:41  -134.703848c -7.04  -4.39c
iter:  17 23:15:06  -134.703862c -7.40  -4.38c
iter:  18 23:16:31  -134.703868c -7.44c -4.48c

Converged after 18 iterations.

Dipole moment: (-152.469412, 4.188598, 0.132637) |e|*Ang

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

Kinetic:       -235.676038
Potential:      +36.280735
External:        +0.000000
XC:             +69.273384
Entropy (-ST):   -2.527457
Local:           -3.318221
--------------------------
Free energy:   -135.967597
Extrapolated:  -134.703868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47973    1.44230
  0   350     -0.45820    1.35176
  0   351     -0.44182    1.27804
  0   352     -0.41572    1.15383

  1   349     -0.42606    1.20385
  1   350     -0.41256    1.13835
  1   351     -0.39487    1.05074
  1   352     -0.38091    0.98099


Fermi level: -0.38471

No gap

Forces in eV/Ang:
  0 Pd    0.00406   -0.01329    0.00201
  1 Pd    0.01218   -0.00828    0.01742
  2 Pd   -0.01030   -0.00347    0.00287
  3 Pd   -0.02172   -0.02162    0.01435
  4 Pd    0.00898    0.00059    0.05046
  5 Pd   -0.01600   -0.00883    0.02719
  6 Pd    0.01086    0.00210    0.01751
  7 Pd    0.00777   -0.01160    0.00240
  8 Pd   -0.03365    0.02322    0.01392
  9 Pd    0.00315   -0.00955   -0.01629
 10 Pd    0.00343   -0.00951   -0.03075
 11 Pd   -0.01298   -0.00830   -0.05271
 12 Pd    0.02587   -0.01681    0.02729
 13 Au    0.00987   -0.02262    0.01462
 14 Pd   -0.01200   -0.00807   -0.02392
 15 Pd   -0.00077    0.00179    0.00035
 16 Pd   -0.01931   -0.00063   -0.01825
 17 Pd   -0.00649   -0.00554   -0.04911
 18 Pd   -0.02116   -0.01157   -0.00173
 19 Pd   -0.02940    0.01990    0.00989
 20 Au    0.00243    0.01319   -0.01791
 21 Pd    0.00312    0.00406   -0.02650
 22 Pd   -0.01959    0.00936   -0.02832
 23 Pd    0.00477    0.01497    0.01940
 24 Au   -0.01493   -0.00142    0.00685
 25 Au    0.00734    0.00270   -0.01346
 26 Au    0.00530    0.01834    0.02651
 27 Pd    0.01340    0.02088    0.00243
 28 Au    0.01331   -0.02847   -0.03377
 29 Pd    0.01325    0.00864   -0.00053
 30 Pd    0.00551   -0.01331    0.00129
 31 Pd    0.00195   -0.00520    0.00601
 32 Pd   -0.00596    0.02277    0.00113
 33 Pd   -0.00567    0.00595   -0.00668
 34 Au   -0.00661    0.00137   -0.03963
 35 Pd    0.00484    0.01408   -0.00846
 36 Pd    0.00544   -0.01358    0.01726
 37 Au    0.00460    0.00077    0.04597
 38 Pd    0.02755   -0.00250    0.01844
 39 Pd    0.01828   -0.02405    0.00856
 40 Au    0.01845    0.03091   -0.01104
 41 Au   -0.02181    0.00904   -0.01478
 42 Pd   -0.00145    0.02832   -0.00437
 43 Pd   -0.02508   -0.00603   -0.02745
 44 Pd    0.00907    0.00627    0.00104
 45 Pd    0.02522   -0.01253    0.02895
 46 Pd    0.03255    0.00195    0.05275

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284067   -0.006276   10.110691    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067950    2.201654   10.109641    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.616157    4.008045   10.845309    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794976    1.862895   10.843880    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261256    3.674456   11.579420    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495350    1.503688   11.573303    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940711    3.318007   12.483271    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154716    1.123005   12.495125    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707945    2.927674   13.272396    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880061    0.760817   13.278396    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381195    2.583457   14.074446    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585432    0.396728   14.061090    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063027    2.204329   14.939408    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280876   -0.008273   14.948954    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790017    1.819403   15.726803    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616563    4.023308   15.715153    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503616    1.472793   16.511346    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304137    3.632239   16.586553    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165796    1.108212   17.459397    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987110    3.256149   17.429539    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.844466    0.778217   18.327916    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687580    2.946546   18.146104    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599913    0.420567   18.918085    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.297412    2.552531   18.889129    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880142    4.371699    9.983014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.744099    6.548720    9.943793    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.171674    8.413134   10.732620    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386244    6.206060   10.855529    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.884101    8.091758   11.447044    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.040922    5.834663   11.558692    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532898    7.707516   12.472175    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767455    5.501352   12.442186    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263694    7.317576   13.267071    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487244    5.124840   13.282642    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.951998    6.968881   14.044244    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.143467    4.749996   14.098472    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.703987    6.569950   14.923058    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882535    4.386359   14.948496    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393828    6.215689   15.734246    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172099    8.444803   15.749930    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.034974    5.783325   16.707138    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.914344    8.037347   16.528847    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802086    5.468525   17.488905    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600620    7.672803   17.490524    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508652    5.124651   18.117071    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260288    7.344491   18.180250    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.013369    7.064083   18.964841    ( 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 23:18:36  -134.741670  -3.12
iter:   2 23:20:01  -134.964655  -3.60  -2.99
iter:   3 23:21:26  -134.725546c -3.92  -2.54
iter:   4 23:22:51  -134.710943c -4.87  -3.11
iter:   5 23:24:17  -134.710557c -5.13  -3.52
iter:   6 23:25:43  -134.709898c -5.33  -3.60
iter:   7 23:27:10  -134.709818c -5.47  -3.71
iter:   8 23:28:35  -134.709900c -5.85  -3.85
iter:   9 23:30:00  -134.709996c -5.93  -3.96
iter:  10 23:31:27  -134.709932c -6.22  -3.95
iter:  11 23:32:53  -134.709806c -6.47  -4.07c
iter:  12 23:34:18  -134.709740c -6.73  -4.30c
iter:  13 23:35:43  -134.709703c -6.87  -4.42c
iter:  14 23:37:06  -134.709670c -7.05  -4.57c
iter:  15 23:38:30  -134.709683c -7.32  -4.65c
iter:  16 23:39:55  -134.709679c -7.55c -4.72c

Converged after 16 iterations.

Dipole moment: (-152.208554, 4.457664, 0.133415) |e|*Ang

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

Kinetic:       -235.561402
Potential:      +36.179105
External:        +0.000000
XC:             +69.263545
Entropy (-ST):   -2.527898
Local:           -3.326978
--------------------------
Free energy:   -135.973628
Extrapolated:  -134.709679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48115    1.44320
  0   350     -0.46038    1.35608
  0   351     -0.44305    1.27818
  0   352     -0.41707    1.15457

  1   349     -0.42750    1.20504
  1   350     -0.41499    1.14439
  1   351     -0.39580    1.04944
  1   352     -0.38148    0.97785


Fermi level: -0.38591

No gap

Forces in eV/Ang:
  0 Pd    0.00104    0.00018   -0.00133
  1 Pd   -0.00141    0.00111    0.00988
  2 Pd   -0.00030   -0.00708    0.01031
  3 Pd    0.00237   -0.00625    0.00708
  4 Pd    0.00327    0.00078    0.03026
  5 Pd   -0.00910   -0.00246    0.01415
  6 Pd    0.00006   -0.00127    0.01764
  7 Pd   -0.00127    0.00022    0.00166
  8 Pd   -0.00672    0.00886    0.00221
  9 Pd    0.00124   -0.00095    0.00196
 10 Pd   -0.00433   -0.01023   -0.00345
 11 Pd   -0.00002   -0.00385   -0.01578
 12 Pd    0.00271   -0.01476   -0.00239
 13 Au   -0.00702    0.00519   -0.00815
 14 Pd   -0.00093   -0.00309   -0.01639
 15 Pd    0.01539    0.00453   -0.00340
 16 Pd   -0.00536    0.00786   -0.01327
 17 Pd   -0.01200   -0.00065   -0.02341
 18 Pd   -0.01407   -0.00646   -0.00060
 19 Pd   -0.02428    0.00831    0.01570
 20 Au   -0.01074    0.00653   -0.02448
 21 Pd   -0.00016    0.01379   -0.01999
 22 Pd   -0.00591    0.00975   -0.01672
 23 Pd    0.00610    0.00724   -0.01426
 24 Au   -0.01240   -0.00292    0.00941
 25 Au    0.00176    0.00071   -0.00813
 26 Au    0.00101    0.00382    0.01228
 27 Pd    0.01029    0.00038    0.00154
 28 Au    0.01431   -0.01398   -0.02514
 29 Pd   -0.00199   -0.00019   -0.00299
 30 Pd    0.00868   -0.01146   -0.00155
 31 Pd    0.00949   -0.00854    0.00903
 32 Pd   -0.00674   -0.00289    0.00549
 33 Pd    0.00472    0.00385    0.00457
 34 Au    0.01037   -0.00378   -0.01707
 35 Pd    0.00302    0.00134   -0.00572
 36 Pd    0.00349   -0.00193   -0.00505
 37 Au   -0.00688    0.00468    0.01127
 38 Pd    0.00842   -0.01107    0.00885
 39 Pd   -0.00271   -0.01041    0.00010
 40 Au    0.00201    0.01951    0.00185
 41 Au   -0.00884    0.01118   -0.00353
 42 Pd    0.00720    0.01652    0.00629
 43 Pd   -0.00021   -0.00493   -0.01933
 44 Pd    0.00282    0.00103   -0.00127
 45 Pd    0.00637   -0.00474    0.02132
 46 Pd    0.02218    0.00016    0.02087

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.722    40.722   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    165.685   165.685   1.3% ||
Hamiltonian:                                23.687     0.153   0.0% |
 Atomic:                                     2.439     1.549   0.0% |
  XC Correction:                             0.890     0.890   0.0% |
 Calculate atomic Hamiltonians:             14.970    14.970   0.1% |
 Communicate:                                0.075     0.075   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.083     0.083   0.0% |
 XC 3D grid:                                 5.964     5.964   0.0% |
LCAO initialization:                       157.226     0.421   0.0% |
 LCAO eigensolver:                           8.598     0.005   0.0% |
  Calculate projections:                     0.076     0.076   0.0% |
  DenseAtomicCorrection:                     0.072     0.072   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           1.157     1.157   0.0% |
  Potential matrix:                          7.167     7.167   0.1% |
  Sum over cells:                            0.102     0.102   0.0% |
 LCAO to grid:                             146.479   146.479   1.1% |
 Set positions (LCAO WFS):                   1.728     0.370   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.999     0.999   0.0% |
  ST tci:                                    0.286     0.286   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.931     0.931   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               12303.968   267.480   2.1% ||
 Davidson:                               10425.262  1927.953  15.1% |-----|
  Apply H:                                1086.706  1064.576   8.4% |--|
   HMM T:                                   22.131    22.131   0.2% |
  Subspace diag:                          1759.264     0.057   0.0% |
   calc_h_matrix:                         1328.624   264.881   2.1% ||
    Apply H:                              1063.744  1039.573   8.2% |--|
     HMM T:                                 24.170    24.170   0.2% |
   diagonalize:                             57.623    57.623   0.5% |
   rotate_psi:                             372.959   372.959   2.9% ||
  calc. matrices:                         3769.701  1648.544  12.9% |----|
   Apply H:                               2121.156  2077.421  16.3% |------|
    HMM T:                                  43.735    43.735   0.3% |
  diagonalize:                            1244.736  1244.736   9.8% |---|
  rotate_psi:                              636.903   636.903   5.0% |-|
 Density:                                 1030.525     0.011   0.0% |
  Atomic density matrices:                   2.466     2.466   0.0% |
  Mix:                                     432.624   432.624   3.4% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          595.281   595.271   4.7% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              544.095     3.188   0.0% |
  Atomic:                                   60.609    40.477   0.3% |
   XC Correction:                           20.132    20.132   0.2% |
  Calculate atomic Hamiltonians:           342.264   342.264   2.7% ||
  Communicate:                               1.953     1.953   0.0% |
  Poisson:                                   1.479     1.479   0.0% |
  XC 3D grid:                              134.603   134.603   1.1% |
 Orthonormalize:                            36.604     0.004   0.0% |
  calc_s_matrix:                             5.207     5.207   0.0% |
  inverse-cholesky:                          1.924     1.924   0.0% |
  projections:                              21.377    21.377   0.2% |
  rotate_psi_s:                              8.093     8.093   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      55.636    55.636   0.4% |
-------------------------------------------------------------------
Total:                                             12747.922 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 23:40:21 2023
