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

User:   lacmarco@node027.cluster
Date:   Wed Mar 22 18:36:58 2023
Arch:   x86_64
Pid:    57061
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 ...

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

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

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: 223.08 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    Au                 
                                        Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            APd                
          Au             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Au                
          Pd                                      
                          Au                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 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 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 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 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:40:17  -175.530328
iter:   2 18:41:18  -162.850607  -1.28  -1.20
iter:   3 18:42:16  -155.029431  -1.60  -1.27
iter:   4 18:43:17  -141.573876  -0.67  -1.32
iter:   5 18:44:10  -152.080040  -1.44  -1.66
iter:   6 18:45:12  -137.826447  -1.87  -1.60
iter:   7 18:46:06  -136.503173  -2.19  -1.84
iter:   8 18:47:07  -135.825675  -2.35  -1.93
iter:   9 18:48:02  -135.318064  -2.48  -2.03
iter:  10 18:49:02  -135.057668  -2.99  -2.12
iter:  11 18:49:58  -134.816605  -2.74  -2.20
iter:  12 18:50:59  -134.718085c -2.99  -2.34
iter:  13 18:51:59  -134.689433c -3.53  -2.46
iter:  14 18:52:54  -134.666782c -3.73  -2.57
iter:  15 18:54:02  -134.645558c -3.77  -2.60
iter:  16 18:55:18  -134.645383c -3.94  -2.72
iter:  17 18:56:16  -134.632768c -4.34  -2.76
iter:  18 18:57:15  -134.627370c -4.37  -2.85
iter:  19 18:58:24  -134.626879c -4.72  -2.93
iter:  20 18:59:41  -134.626465c -4.72  -2.99
iter:  21 19:00:55  -134.625138c -4.69  -3.04
iter:  22 19:02:12  -134.625008c -5.25  -3.12
iter:  23 19:03:32  -134.627617c -5.05  -3.17
iter:  24 19:04:51  -134.624560c -4.98  -3.17
iter:  25 19:06:11  -134.623567c -5.25  -3.32
iter:  26 19:07:27  -134.622967c -5.66  -3.47
iter:  27 19:08:41  -134.622911c -5.84  -3.61
iter:  28 19:10:28  -134.622744c -5.40  -3.68
iter:  29 19:12:01  -134.622575c -6.30  -3.83
iter:  30 19:13:17  -134.622747c -6.57  -3.99
iter:  31 19:14:23  -134.622521c -6.66  -3.97
iter:  32 19:15:34  -134.622578c -6.44  -4.18c
iter:  33 19:16:30  -134.622570c -7.01  -4.44c
iter:  34 19:17:25  -134.622557c -7.74c -4.70c

Converged after 34 iterations.

Dipole moment: (-157.539227, -0.020922, 0.116476) |e|*Ang

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

Kinetic:       -230.254460
Potential:      +30.840074
External:        +0.000000
XC:             +69.447220
Entropy (-ST):   -2.617493
Local:           -3.346645
--------------------------
Free energy:   -135.931304
Extrapolated:  -134.622557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51848    1.49595
  0   350     -0.51376    1.47796
  0   351     -0.46697    1.27879
  0   352     -0.44403    1.16999

  1   349     -0.45340    1.21508
  1   350     -0.44296    1.16481
  1   351     -0.42042    1.05358
  1   352     -0.40545    0.97875


Fermi level: -0.40970

No gap

Forces in eV/Ang:
  0 Au   -0.08577   -0.14477   -0.07338
  1 Au    0.09689   -0.09211   -0.20505
  2 Pd   -0.05108   -0.03550   -0.02673
  3 Pd    0.20070   -0.19260    0.19357
  4 Au   -0.08438    0.07125   -0.59311
  5 Pd   -0.29970   -0.02878   -0.12416
  6 Pd    0.08515    0.00935    0.25932
  7 Pd    0.00223   -0.11601    0.31804
  8 Pd   -0.04965   -0.13302   -0.11738
  9 Pd   -0.01373    0.03708   -0.15101
 10 Pd    0.07996   -0.16925    0.08137
 11 Pd    0.16846   -0.01371   -0.16318
 12 Pd   -0.13867    0.06038   -0.07590
 13 Pd    0.11198   -0.07293   -0.14775
 14 Au   -0.35168   -0.02246   -0.31782
 15 Pd    0.05021    0.36915   -0.08567
 16 Au    0.49019   -0.19070    0.04352
 17 Pd    0.26403    0.17143    0.22991
 18 Pd    0.16776    0.01549    0.24109
 19 Pd   -0.20115    0.03015    0.04626
 20 Pd   -0.22129   -0.05331    0.02295
 21 Au   -0.14107    0.29736    0.70633
 22 Pd    0.00471   -0.04361   -0.21579
 23 Pd   -0.07880   -0.03468   -0.43434
 24 Au    0.13007    0.12262   -0.06507
 25 Pd    0.01215   -0.00712    0.36373
 26 Pd    0.18849   -0.15855    0.16747
 27 Pd    0.03130    0.06772   -0.02906
 28 Pd   -0.03040    0.13206   -0.31806
 29 Pd   -0.07850    0.22818   -0.29630
 30 Pd   -0.15393    0.12172    0.04092
 31 Pd   -0.05262    0.07398   -0.04152
 32 Pd    0.00831    0.13273    0.01866
 33 Au   -0.11203    0.08700    0.13011
 34 Au    0.02265   -0.02188   -0.01322
 35 Pd    0.11686   -0.10181    0.34588
 36 Pd    0.04833    0.05224    0.06550
 37 Pd   -0.05960    0.00342   -0.04115
 38 Pd    0.02731    0.06746    0.21364
 39 Pd   -0.30009   -0.03697    0.06667
 40 Pd   -0.14820   -0.24985    0.25225
 41 Pd    0.09156   -0.24591    0.10730
 42 Pd    0.02685    0.03313    0.15001
 43 Pd    0.17507   -0.22523    0.22516
 44 Pd    0.13272    0.10844   -0.28749
 45 Pd   -0.10018   -0.02418   -0.32995
 46 Au    0.01907    0.12388   -0.14897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.272309   -0.014477    9.992662    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085761    2.189434    9.979495    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582999    4.027299   10.816713    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812991    1.812944   10.838744    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272447    3.671533   11.579462    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455730    1.462885   11.626357    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.982180    3.298902   12.484092    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178702    1.087722   12.489964    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685549    2.918225   13.265809    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893955    0.736590   13.262445    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391289    2.548161   14.105070    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604952    0.365069   14.080615    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062205    2.204683   14.908730    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292084   -0.007293   14.901545    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.757753    1.829958   15.703925    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593128    4.067764   15.727139    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.534719    1.446694   16.559445    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307289    3.681551   16.578084    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195255    1.100872   17.398589    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.953551    3.300982   17.379105    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873199    0.727551   18.196162    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.676406    2.961263   18.264499    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588577    0.362080   18.991674    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375413    2.561618   18.969819    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.884265    4.409552    9.993493    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667660    6.595223   10.036373    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197328    8.412284   10.836133    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386423    6.236266   10.816481    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868219    8.074904   11.606968    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068222    5.885871   11.609143    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548644    7.707430   12.462252    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763589    5.504011   12.454008    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281717    7.342089   13.279413    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.474497    5.138872   13.290557    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975930    6.960188   14.095611    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190165    4.753550   14.131522    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671277    6.601159   14.922870    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865298    4.397632   14.912205    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386024    6.236240   15.757070    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148470    8.424443   15.742374    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061252    5.838068   16.580318    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880414    8.037107   16.565823    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771537    5.499926   17.389481    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581544    7.672734   17.396996    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498972    5.141016   18.165118    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270868    7.326399   18.160871    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.975572    6.974764   18.998356    ( 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 19:19:25  -139.100486  -1.58
iter:   2 19:20:30  -157.136401  -1.50  -1.93
iter:   3 19:21:36  -136.325145  -1.99  -1.62
iter:   4 19:22:37  -135.185005  -2.62  -2.22
iter:   5 19:23:40  -135.050283  -3.33  -2.49
iter:   6 19:24:49  -135.094035c -3.20  -2.58
iter:   7 19:25:54  -134.933661c -3.79  -2.49
iter:   8 19:26:55  -134.893770c -3.61  -2.74
iter:   9 19:28:00  -134.886224c -4.11  -2.94
iter:  10 19:29:05  -134.884000c -4.59  -3.04
iter:  11 19:30:11  -134.881961c -4.90  -3.13
iter:  12 19:31:14  -134.881308c -4.77  -3.20
iter:  13 19:32:16  -134.881321c -4.92  -3.33
iter:  14 19:33:20  -134.880432c -5.39  -3.42
iter:  15 19:34:23  -134.880054c -5.59  -3.57
iter:  16 19:35:26  -134.880274c -5.47  -3.66
iter:  17 19:36:30  -134.879633c -5.71  -3.73
iter:  18 19:37:31  -134.879427c -6.02  -3.83
iter:  19 19:38:37  -134.879356c -6.40  -3.96
iter:  20 19:39:43  -134.879271c -6.56  -4.02c
iter:  21 19:40:47  -134.879150c -6.67  -4.13c
iter:  22 19:41:48  -134.879187c -6.83  -4.22c
iter:  23 19:42:51  -134.879123c -7.12  -4.29c
iter:  24 19:43:55  -134.879140c -7.26  -4.33c
iter:  25 19:45:18  -134.879158c -7.24  -4.42c
iter:  26 19:46:27  -134.879172c -7.42c -4.47c

Converged after 26 iterations.

Dipole moment: (-154.053974, 0.711654, 0.108329) |e|*Ang

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

Kinetic:       -237.009506
Potential:      +36.487997
External:        +0.000000
XC:             +70.288795
Entropy (-ST):   -2.609915
Local:           -3.341500
--------------------------
Free energy:   -136.184129
Extrapolated:  -134.879172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52419    1.49303
  0   350     -0.52064    1.47948
  0   351     -0.47115    1.26812
  0   352     -0.44759    1.15577

  1   349     -0.45871    1.20948
  1   350     -0.45042    1.16954
  1   351     -0.42377    1.03794
  1   352     -0.41134    0.97582


Fermi level: -0.41618

No gap

Forces in eV/Ang:
  0 Au    0.02144   -0.01787    0.05267
  1 Au    0.14924   -0.13145    0.03873
  2 Pd   -0.02739   -0.00348    0.01138
  3 Pd   -0.00868   -0.02251    0.00749
  4 Au   -0.00035    0.00576   -0.21262
  5 Pd   -0.01338    0.02063   -0.11959
  6 Pd   -0.08563    0.06607   -0.04913
  7 Pd   -0.05909    0.05007   -0.07313
  8 Pd    0.06474    0.01123    0.00463
  9 Pd    0.00610   -0.08059   -0.04181
 10 Pd    0.00823    0.07065   -0.05761
 11 Pd    0.00744   -0.01573    0.02858
 12 Pd   -0.11909   -0.00605    0.04952
 13 Pd    0.04185   -0.10675    0.02560
 14 Au    0.13309   -0.00939    0.14631
 15 Pd   -0.03239   -0.09496    0.08996
 16 Au   -0.09111    0.01936   -0.07540
 17 Pd    0.07119    0.04935    0.13059
 18 Pd    0.13336    0.00473    0.15161
 19 Pd    0.01450   -0.02474    0.07122
 20 Pd   -0.03117    0.05356   -0.05447
 21 Au   -0.12681    0.04633    0.14582
 22 Pd   -0.03673    0.01975   -0.19051
 23 Pd   -0.04448    0.01630   -0.23864
 24 Au    0.03005   -0.03292    0.03206
 25 Pd    0.02408   -0.00552    0.21499
 26 Pd    0.01308   -0.00293    0.03760
 27 Pd   -0.02059    0.04779    0.04099
 28 Pd   -0.02094    0.00921   -0.18003
 29 Pd   -0.03571    0.02690   -0.11903
 30 Pd   -0.05790    0.05836    0.01144
 31 Pd   -0.07466    0.04775    0.03070
 32 Pd    0.01198   -0.07540    0.03926
 33 Au    0.11332   -0.01757   -0.04149
 34 Au   -0.02790    0.05089    0.01142
 35 Pd   -0.07774   -0.01288   -0.00766
 36 Pd   -0.01398    0.08298    0.06022
 37 Pd    0.03813    0.06123    0.06006
 38 Pd    0.04617    0.02483   -0.06202
 39 Pd   -0.03678   -0.03649   -0.02620
 40 Pd    0.00284   -0.06618    0.16375
 41 Pd    0.01282   -0.00183   -0.07849
 42 Pd   -0.00657   -0.05625    0.09850
 43 Pd    0.07497   -0.08684    0.14231
 44 Pd    0.07670   -0.00757   -0.10939
 45 Pd   -0.00018   -0.01250   -0.09012
 46 Au   -0.03892    0.07591   -0.03931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.273095   -0.019572    9.997413    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.105480    2.171927    9.979886    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578696    4.026157   10.817516    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816080    1.806315   10.843607    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270674    3.673680   11.542026    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447988    1.464745   11.609601    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973754    3.306943   12.483578    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171727    1.091289   12.487806    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692221    2.916828   13.263949    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894397    0.727777   13.254377    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393908    2.553080   14.099897    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609295    0.362919   14.080660    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045210    2.205204   14.913054    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299354   -0.021472   14.901553    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.766344    1.828382   15.714782    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590311    4.064062   15.736068    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.533958    1.445078   16.551381    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321166    3.690934   16.598318    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214542    1.101752   17.421549    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.951144    3.298662   17.388516    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.864954    0.732820   18.190162    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.658445    2.972871   18.296323    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584310    0.363531   18.964610    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368511    2.562843   18.932552    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.890506    4.408159    9.995966    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670770    6.594421   10.069381    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.202751    8.408681   10.844038    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384620    6.243334   10.820754    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865107    8.078709   11.579050    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062369    5.893751   11.588919    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538606    7.716862   12.464450    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753638    5.511202   12.456803    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283311    7.335856   13.284460    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485660    5.138570   13.288300    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973080    6.965785   14.096696    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183327    4.749930   14.137712    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670608    6.612089   14.931369    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868605    4.404976   14.918495    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392070    6.240575   15.754087    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.137941    8.419348   15.740629    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.058547    5.825077   16.604950    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883817    8.031841   16.558700    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771308    5.493923   17.404262    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594045    7.657794   17.418525    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.510808    5.142343   18.146220    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268790    7.324417   18.143391    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.971339    6.986326   18.990628    ( 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 19:48:08  -135.966540  -2.10
iter:   2 19:49:13  -138.884663  -2.20  -2.25
iter:   3 19:50:18  -135.693101  -2.55  -2.00
iter:   4 19:51:22  -134.982633  -3.41  -2.34
iter:   5 19:52:29  -134.974242  -3.81  -2.96
iter:   6 19:53:34  -134.959706c -4.33  -2.93
iter:   7 19:54:46  -134.954585c -4.52  -3.11
iter:   8 19:55:51  -134.952332c -4.50  -3.21
iter:   9 19:56:50  -134.951848c -4.99  -3.38
iter:  10 19:57:44  -134.953354c -5.13  -3.49
iter:  11 19:59:09  -134.954425c -5.36  -3.46
iter:  12 20:00:30  -134.951966c -5.26  -3.44
iter:  13 20:01:31  -134.951839c -5.81  -3.77
iter:  14 20:02:38  -134.951726c -6.06  -3.86
iter:  15 20:03:43  -134.951391c -6.02  -3.95
iter:  16 20:04:41  -134.951314c -6.27  -4.13c
iter:  17 20:05:48  -134.951434c -6.41  -4.17c
iter:  18 20:06:53  -134.951230c -6.91  -4.07c
iter:  19 20:07:59  -134.951215c -7.00  -4.28c
iter:  20 20:09:00  -134.951209c -7.06  -4.39c
iter:  21 20:10:08  -134.951192c -7.26  -4.48c
iter:  22 20:11:27  -134.951195c -7.49c -4.58c

Converged after 22 iterations.

Dipole moment: (-153.409698, 1.615939, 0.103681) |e|*Ang

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

Kinetic:       -237.105581
Potential:      +36.451290
External:        +0.000000
XC:             +70.348858
Entropy (-ST):   -2.598343
Local:           -3.346590
--------------------------
Free energy:   -136.250366
Extrapolated:  -134.951195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53123    1.49473
  0   350     -0.52425    1.46795
  0   351     -0.47656    1.26267
  0   352     -0.45328    1.15139

  1   349     -0.46634    1.21448
  1   350     -0.45456    1.15762
  1   351     -0.42865    1.02942
  1   352     -0.41648    0.96857


Fermi level: -0.42277

No gap

Forces in eV/Ang:
  0 Au    0.03275    0.01930    0.02503
  1 Au    0.10773   -0.09006    0.03149
  2 Pd   -0.01157    0.00691    0.01979
  3 Pd   -0.02996    0.04044   -0.03043
  4 Au    0.02432   -0.01346   -0.11869
  5 Pd    0.04578    0.02376   -0.07010
  6 Pd   -0.06274    0.03358   -0.00917
  7 Pd   -0.03875    0.04768   -0.06133
  8 Pd    0.00146    0.03268    0.05534
  9 Pd   -0.00255    0.02812    0.06953
 10 Pd   -0.01102    0.04906   -0.05410
 11 Pd   -0.03053    0.02726   -0.00895
 12 Pd    0.03467   -0.02435    0.05113
 13 Pd   -0.02464    0.00805    0.06488
 14 Au    0.02594    0.00934    0.04534
 15 Pd   -0.00607   -0.07908    0.02876
 16 Au   -0.00172   -0.00247   -0.12092
 17 Pd   -0.00146   -0.02255   -0.00225
 18 Pd   -0.02675   -0.00376    0.05146
 19 Pd    0.05871   -0.02317    0.05177
 20 Pd    0.03763    0.03396   -0.02359
 21 Au   -0.06550    0.00455    0.06851
 22 Pd   -0.03744    0.03441   -0.11279
 23 Pd   -0.03909    0.01502   -0.07963
 24 Au   -0.00047   -0.04853    0.02552
 25 Pd    0.01833   -0.01607    0.05945
 26 Pd   -0.04456    0.00359   -0.01945
 27 Pd   -0.01393    0.01954    0.02938
 28 Pd   -0.01244   -0.01757   -0.06220
 29 Pd   -0.00487   -0.03357   -0.02850
 30 Pd   -0.00040    0.01514    0.06377
 31 Pd   -0.03179    0.00510    0.10729
 32 Pd   -0.00320   -0.04436   -0.01880
 33 Au   -0.01048   -0.01210   -0.02122
 34 Au   -0.03948   -0.01664   -0.00992
 35 Pd   -0.00248    0.01054   -0.06242
 36 Pd    0.02591   -0.02857    0.03012
 37 Pd    0.00391    0.00376    0.04536
 38 Pd    0.00036   -0.06264   -0.11889
 39 Pd    0.09422    0.03026   -0.04859
 40 Pd    0.05707    0.00034    0.02884
 41 Pd   -0.01891   -0.00121   -0.07309
 42 Pd   -0.00561   -0.01409    0.06234
 43 Pd   -0.01278    0.03322    0.06037
 44 Pd    0.02008   -0.04905   -0.00250
 45 Pd    0.04010    0.00224    0.03950
 46 Au   -0.03227    0.06278    0.01266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.276961   -0.019787   10.001475    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.126743    2.153753    9.982317    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575396    4.026431   10.820188    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814809    1.808087   10.842709    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272673    3.673142   11.509425    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449137    1.468240   11.594056    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963610    3.313909   12.484683    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164471    1.097694   12.481888    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693844    2.919607   13.269841    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894042    0.729462   13.260110    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393922    2.559545   14.091822    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607992    0.365895   14.077876    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043759    2.202611   14.920534    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299145   -0.025120   14.908985    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.768939    1.828991   15.720998    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589164    4.055775   15.741712    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.538239    1.442439   16.532995    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327473    3.692186   16.606000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218009    1.101639   17.437448    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.956530    3.295129   17.398713    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865603    0.738444   18.185453    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.643021    2.979673   18.321569    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578028    0.368221   18.939414    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360446    2.564908   18.906865    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.893477    4.402320    9.999525    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674277    6.591930   10.090419    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.200034    8.406614   10.845253    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382506    6.248671   10.825702    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862228    8.078670   11.559530    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059277    5.893618   11.576402    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534203    7.722793   12.474177    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745953    5.514663   12.471845    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283408    7.329305   13.283512    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.486329    5.137672   13.286016    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967097    6.964897   14.095524    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182168    4.749353   14.134295    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674422    6.611809   14.938537    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869506    4.407615   14.926084    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394106    6.233912   15.739070    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.144903    8.421670   15.734143    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064135    5.819006   16.618344    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883089    8.027801   16.547729    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770737    5.490608   17.418435    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597555    7.655894   17.435077    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.518205    5.137072   18.137716    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272703    7.323925   18.140614    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.965912    6.999388   18.988715    ( 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 20:13:06  -135.229695  -2.45
iter:   2 20:14:11  -136.713989  -2.71  -2.55
iter:   3 20:15:15  -135.126341  -3.05  -2.15
iter:   4 20:16:19  -134.990882  -3.87  -2.69
iter:   5 20:17:24  -134.989604c -4.35  -3.19
iter:   6 20:18:31  -134.985757c -4.58  -3.21
iter:   7 20:19:38  -134.984956c -4.74  -3.37
iter:   8 20:20:45  -134.984267c -5.19  -3.48
iter:   9 20:21:49  -134.984178c -5.34  -3.62
iter:  10 20:23:05  -134.984562c -5.55  -3.70
iter:  11 20:24:14  -134.983954c -5.91  -3.74
iter:  12 20:25:20  -134.983873c -6.04  -3.88
iter:  13 20:26:18  -134.983838c -6.07  -4.01c
iter:  14 20:27:26  -134.983740c -6.45  -4.18c
iter:  15 20:28:34  -134.983702c -6.66  -4.26c
iter:  16 20:29:43  -134.983738c -6.86  -4.35c
iter:  17 20:30:52  -134.983656c -7.08  -4.30c
iter:  18 20:32:02  -134.983660c -7.24  -4.40c
iter:  19 20:33:09  -134.983664c -7.34  -4.52c
iter:  20 20:34:16  -134.983659c -7.56c -4.64c

Converged after 20 iterations.

Dipole moment: (-153.036994, 1.909937, 0.098704) |e|*Ang

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

Kinetic:       -237.234383
Potential:      +36.493078
External:        +0.000000
XC:             +70.374869
Entropy (-ST):   -2.589343
Local:           -3.322551
--------------------------
Free energy:   -136.278330
Extrapolated:  -134.983659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53636    1.49005
  0   350     -0.52810    1.45801
  0   351     -0.48235    1.25994
  0   352     -0.45916    1.14899

  1   349     -0.47313    1.21646
  1   350     -0.45828    1.14469
  1   351     -0.43356    1.02209
  1   352     -0.42163    0.96249


Fermi level: -0.42914

No gap

Forces in eV/Ang:
  0 Au    0.00365    0.00724    0.00184
  1 Au    0.04517   -0.02838   -0.00747
  2 Pd   -0.00452    0.00955    0.02577
  3 Pd    0.01490    0.02245    0.01771
  4 Au    0.01252   -0.00317   -0.05483
  5 Pd    0.01311    0.01077   -0.01957
  6 Pd   -0.01829   -0.00224    0.02219
  7 Pd   -0.00297    0.01799    0.02058
  8 Pd   -0.03627    0.01780    0.01549
  9 Pd   -0.01541    0.04188    0.00905
 10 Pd    0.02365    0.02766   -0.06384
 11 Pd   -0.04026    0.00514   -0.05790
 12 Pd    0.02457   -0.00541    0.02246
 13 Pd    0.02145    0.02577    0.02323
 14 Au    0.02449    0.03339    0.02640
 15 Pd   -0.00296   -0.04053    0.02119
 16 Au   -0.01240    0.00899   -0.05950
 17 Pd    0.01848   -0.02554   -0.08541
 18 Pd   -0.03905   -0.02179   -0.00473
 19 Pd    0.01380   -0.00198    0.03556
 20 Pd    0.02166    0.00829    0.00158
 21 Au    0.00564   -0.00824    0.02026
 22 Pd   -0.01821    0.04375   -0.05058
 23 Pd   -0.04683   -0.00405    0.01574
 24 Au   -0.00202   -0.01145    0.03199
 25 Pd    0.00744   -0.02185   -0.00019
 26 Pd   -0.01262   -0.01780    0.00281
 27 Pd   -0.01002   -0.00800    0.00865
 28 Pd   -0.01855    0.00128    0.02189
 29 Pd    0.01609   -0.03228   -0.00148
 30 Pd    0.01179    0.00989    0.05051
 31 Pd   -0.01041   -0.01810    0.05630
 32 Pd   -0.01519    0.03315   -0.02571
 33 Au   -0.03181   -0.03363   -0.04091
 34 Au   -0.00423   -0.01751   -0.03298
 35 Pd    0.01889   -0.01886   -0.05255
 36 Pd    0.00156   -0.03907    0.03969
 37 Pd   -0.01859   -0.01539    0.04360
 38 Pd    0.01823   -0.01903   -0.00683
 39 Pd    0.02799   -0.00582   -0.00275
 40 Pd    0.02325    0.01197   -0.03771
 41 Pd   -0.00228   -0.01617   -0.04114
 42 Pd    0.01227    0.02815    0.03219
 43 Pd   -0.01188    0.01950   -0.00048
 44 Pd   -0.01115   -0.00973    0.01632
 45 Pd    0.01653   -0.00271    0.00365
 46 Au   -0.00618    0.03962    0.03409

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.278494   -0.019652   10.003303    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.141219    2.142696    9.981726    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573296    4.027636   10.824517    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817147    1.810606   10.845738    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.274614    3.672911   11.487762    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449928    1.470855   11.584971    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957443    3.316468   12.488316    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161260    1.102182   12.483272    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690032    2.922466   13.273193    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891863    0.734671   13.261747    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397597    2.565468   14.080341    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602846    0.367135   14.068949    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044526    2.201306   14.926071    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303056   -0.024362   14.914003    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.773572    1.833528   15.727194    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588174    4.047997   15.747112    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.538257    1.442512   16.518913    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333738    3.690365   16.599072    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216114    1.098739   17.444186    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959336    3.293660   17.407559    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.867477    0.741672   18.183703    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.637268    2.982171   18.335959    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573314    0.375626   18.922089    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350886    2.565013   18.897013    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.894926    4.399156   10.005100    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676641    6.588144   10.100542    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.198459    8.402965   10.847137    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380380    6.249957   10.828708    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858483    8.079466   11.553472    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059845    5.890390   11.569985    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533222    7.727054   12.484082    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741173    5.514074   12.483952    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281549    7.331511   13.280348    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.483326    5.132884   13.279674    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.964579    6.962889   14.090784    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183787    4.746036   14.127341    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675656    6.607738   14.947045    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867513    4.407100   14.934838    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.397926    6.230092   15.733976    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148986    8.420843   15.731882    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068330    5.817116   16.620082    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883107    8.023524   16.538381    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772276    5.492902   17.428678    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.598603    7.655973   17.442384    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.520274    5.134604   18.135006    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275659    7.323149   18.137833    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.963106    7.009933   18.991760    ( 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 20:35:53  -135.052657  -2.79
iter:   2 20:36:55  -135.057928  -3.50  -2.90
iter:   3 20:37:59  -135.122787c -3.79  -2.85
iter:   4 20:39:07  -135.000475c -4.24  -2.69
iter:   5 20:40:32  -134.998654c -4.85  -3.33
iter:   6 20:41:53  -134.997882c -4.91  -3.44
iter:   7 20:43:11  -134.997642c -5.19  -3.58
iter:   8 20:44:08  -134.997473c -5.54  -3.72
iter:   9 20:45:15  -134.997756c -5.74  -3.83
iter:  10 20:46:39  -134.997649c -5.73  -3.83
iter:  11 20:48:08  -134.997259c -6.14  -3.79
iter:  12 20:49:36  -134.997173c -6.41  -4.07c
iter:  13 20:51:04  -134.997134c -6.66  -4.20c
iter:  14 20:52:31  -134.997088c -6.74  -4.29c
iter:  15 20:54:04  -134.997102c -6.83  -4.45c
iter:  16 20:55:18  -134.997056c -7.11  -4.57c
iter:  17 20:56:20  -134.997087c -7.42c -4.46c

Converged after 17 iterations.

Dipole moment: (-152.816799, 2.001897, 0.094250) |e|*Ang

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

Kinetic:       -236.899445
Potential:      +36.170571
External:        +0.000000
XC:             +70.344858
Entropy (-ST):   -2.584869
Local:           -3.320637
--------------------------
Free energy:   -136.289522
Extrapolated:  -134.997087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53958    1.48679
  0   350     -0.53054    1.45157
  0   351     -0.48584    1.25725
  0   352     -0.46303    1.14799

  1   349     -0.47764    1.21854
  1   350     -0.46094    1.13777
  1   351     -0.43615    1.01471
  1   352     -0.42537    0.96080


Fermi level: -0.43321

No gap

Forces in eV/Ang:
  0 Au   -0.00420   -0.00096    0.00955
  1 Au    0.00539   -0.00360   -0.01128
  2 Pd   -0.00239    0.00169    0.00618
  3 Pd    0.01839    0.00491    0.02613
  4 Au    0.02002   -0.01318   -0.03133
  5 Pd    0.00889    0.00116    0.00286
  6 Pd   -0.00251   -0.02103    0.01073
  7 Pd    0.01350    0.00986    0.00687
  8 Pd   -0.03176    0.00048    0.01335
  9 Pd   -0.01701    0.02723    0.01044
 10 Pd    0.00308   -0.00311   -0.04693
 11 Pd   -0.01760    0.00629   -0.03635
 12 Pd    0.03732   -0.01072    0.02104
 13 Pd    0.00489    0.01300    0.00751
 14 Au   -0.00796    0.00233    0.00806
 15 Pd    0.01417    0.00933    0.00558
 16 Au    0.00566    0.00756   -0.02823
 17 Pd   -0.00462   -0.02547   -0.05955
 18 Pd   -0.03221   -0.01136   -0.01893
 19 Pd   -0.00741    0.00759    0.02964
 20 Pd   -0.00239    0.00146    0.00110
 21 Au    0.01454    0.01223    0.00200
 22 Pd   -0.00780    0.02855   -0.01567
 23 Pd   -0.02622   -0.00296    0.01484
 24 Au   -0.00184    0.00001    0.02872
 25 Pd   -0.00001   -0.00686    0.00353
 26 Pd   -0.00151   -0.01531    0.00902
 27 Pd   -0.00553   -0.00341   -0.00358
 28 Pd    0.00038   -0.00470    0.03485
 29 Pd    0.00537   -0.01679    0.00833
 30 Pd    0.00393   -0.00753    0.01886
 31 Pd    0.00648   -0.00986    0.01831
 32 Pd   -0.01249    0.01486   -0.00641
 33 Au   -0.00722   -0.00009    0.01348
 34 Au   -0.01089   -0.00228   -0.02551
 35 Pd   -0.00079    0.00745   -0.04678
 36 Pd    0.01590   -0.02710    0.01717
 37 Pd   -0.01670   -0.01309    0.04329
 38 Pd    0.00538   -0.01649   -0.00085
 39 Pd    0.02051    0.00179    0.00680
 40 Pd    0.01475    0.01713   -0.03178
 41 Pd   -0.00624   -0.00436   -0.01132
 42 Pd    0.00517    0.02388    0.02999
 43 Pd   -0.00562    0.01600   -0.02212
 44 Pd   -0.00661   -0.00297    0.00959
 45 Pd    0.00859   -0.00902   -0.00219
 46 Au    0.00786    0.01643    0.01756

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.278905   -0.019973   10.006386    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.150835    2.135090    9.980151    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571554    4.028346   10.827483    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820908    1.812279   10.851204    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278819    3.670654   11.469397    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451612    1.472521   11.579514    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953053    3.315176   12.491199    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161096    1.106492   12.483796    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684062    2.923928   13.277236    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888256    0.740601   13.264267    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399543    2.568315   14.067085    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598024    0.368798   14.059566    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049815    2.198753   14.932734    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305654   -0.023210   14.918008    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.775220    1.835550   15.732556    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589790    4.045172   15.751310    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.539017    1.443632   16.506600    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.336571    3.686063   16.588597    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211590    1.095829   17.446456    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959744    3.293825   17.417351    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.867510    0.744096   18.182319    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.634913    2.986274   18.345529    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569355    0.383696   18.908951    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341831    2.564896   18.891151    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.895740    4.397169   10.012511    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678064    6.585322   10.108858    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197520    8.398812   10.849806    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378308    6.250822   10.830049    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856701    8.079087   11.553465    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060308    5.886700   11.566673    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532542    7.728486   12.491924    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739083    5.512993   12.493185    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278910    7.333527   13.278365    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.482011    5.130906   13.279051    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.961020    6.962105   14.084793    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183515    4.745864   14.116729    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679029    6.602434   14.954251    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864407    4.405521   14.946475    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.400813    6.225511   15.729992    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154195    8.420759   15.731325    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072859    5.818027   16.618243    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882138    8.020742   16.531349    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773591    5.496904   17.439699    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599085    7.657675   17.444319    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.521361    5.132641   18.133748    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278531    7.321209   18.135327    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.962514    7.018506   18.995221    ( 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 20:58:18  -135.067518  -2.89
iter:   2 20:59:37  -135.880118  -3.19  -2.82
iter:   3 21:00:40  -135.011269  -3.53  -2.28
iter:   4 21:01:44  -135.005125  -4.50  -3.19
iter:   5 21:02:46  -135.004029c -4.97  -3.38
iter:   6 21:03:49  -135.003786c -5.08  -3.50
iter:   7 21:04:49  -135.003524c -5.33  -3.62
iter:   8 21:05:46  -135.003557c -5.60  -3.77
iter:   9 21:06:56  -135.003302c -5.74  -3.85
iter:  10 21:08:15  -135.003425c -6.08  -3.93
iter:  11 21:09:37  -135.003095c -6.17  -3.98
iter:  12 21:11:06  -135.003072c -6.55  -4.23c
iter:  13 21:12:36  -135.003037c -6.72  -4.33c
iter:  14 21:14:05  -135.003015c -6.93  -4.41c
iter:  15 21:15:35  -135.003018c -7.04  -4.56c
iter:  16 21:17:10  -135.003083c -7.41c -4.61c

Converged after 16 iterations.

Dipole moment: (-152.546514, 2.080273, 0.090829) |e|*Ang

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

Kinetic:       -236.526994
Potential:      +35.845514
External:        +0.000000
XC:             +70.283324
Entropy (-ST):   -2.581697
Local:           -3.314078
--------------------------
Free energy:   -136.293931
Extrapolated:  -135.003083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.54169    1.48361
  0   350     -0.53233    1.44692
  0   351     -0.48853    1.25604
  0   352     -0.46596    1.14792

  1   349     -0.48094    1.22024
  1   350     -0.46317    1.13424
  1   351     -0.43829    1.01064
  1   352     -0.42816    0.96001


Fermi level: -0.43616

No gap

Forces in eV/Ang:
  0 Au   -0.00696   -0.00364    0.00984
  1 Au   -0.00858    0.00496   -0.01602
  2 Pd    0.01730   -0.00599    0.00750
  3 Pd    0.00400   -0.01269    0.01350
  4 Au   -0.00650    0.00441   -0.01095
  5 Pd    0.00096   -0.00420    0.01335
  6 Pd    0.01639   -0.00996    0.00892
  7 Pd    0.01677   -0.01492    0.00697
  8 Pd   -0.00452    0.00786    0.01289
  9 Pd   -0.00978   -0.01087    0.00506
 10 Pd   -0.00106   -0.02021   -0.00254
 11 Pd    0.00243   -0.00291    0.01284
 12 Pd   -0.00115    0.00907   -0.00503
 13 Pd    0.00144    0.00146   -0.01954
 14 Au   -0.00106   -0.00887    0.00353
 15 Pd    0.00617    0.02125   -0.01258
 16 Au    0.00108    0.00248   -0.00572
 17 Pd   -0.00593   -0.00485   -0.02599
 18 Pd   -0.00641   -0.00012   -0.01481
 19 Pd   -0.02658    0.01382    0.02104
 20 Pd   -0.02368   -0.00514    0.01025
 21 Au   -0.00190    0.02222   -0.01660
 22 Pd    0.00249   -0.00027    0.01177
 23 Pd    0.01345    0.00006    0.00857
 24 Au   -0.00428    0.00405    0.01428
 25 Pd   -0.01077    0.00668   -0.00321
 26 Pd    0.01050   -0.00061    0.00480
 27 Pd    0.00693   -0.01777   -0.00385
 28 Pd    0.00775   -0.00520    0.03056
 29 Pd   -0.00505    0.00112    0.00915
 30 Pd    0.00647   -0.01291   -0.01003
 31 Pd    0.01234   -0.01292   -0.00192
 32 Pd   -0.00539    0.01184    0.01057
 33 Au    0.00232    0.00109    0.00442
 34 Au    0.00607    0.00116   -0.00146
 35 Pd    0.00484   -0.00037   -0.00810
 36 Pd   -0.01388    0.00448   -0.00573
 37 Pd   -0.01045    0.00527    0.00770
 38 Pd    0.01233    0.00896    0.02356
 39 Pd   -0.01101   -0.01011    0.00945
 40 Pd   -0.00917    0.00305   -0.02136
 41 Pd    0.00634    0.00581    0.00976
 42 Pd   -0.00066    0.01452    0.01565
 43 Pd    0.00068    0.00453   -0.02613
 44 Pd    0.00437    0.01638    0.00548
 45 Pd   -0.00268   -0.00740   -0.00344
 46 Au    0.01267    0.00147   -0.00030

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.906    33.905   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    129.132   129.132   1.3% ||
Hamiltonian:                                23.293     0.097   0.0% |
 Atomic:                                     5.665     4.721   0.0% |
  XC Correction:                             0.944     0.944   0.0% |
 Calculate atomic Hamiltonians:             12.192    12.192   0.1% |
 Communicate:                                0.033     0.033   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 5.264     5.264   0.1% |
LCAO initialization:                       112.730     0.362   0.0% |
 LCAO eigensolver:                           9.823     0.002   0.0% |
  Calculate projections:                     0.098     0.098   0.0% |
  DenseAtomicCorrection:                     0.069     0.069   0.0% |
  Distribute overlap matrix:                 0.022     0.022   0.0% |
  Orbital Layouts:                           0.789     0.789   0.0% |
  Potential matrix:                          8.769     8.769   0.1% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             100.682   100.682   1.0% |
 Set positions (LCAO WFS):                   1.864     0.381   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.023     1.023   0.0% |
  ST tci:                                    0.365     0.365   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.781     0.781   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                9287.237  1442.102  15.0% |-----|
 Davidson:                                6647.295  1280.229  13.3% |----|
  Apply H:                                 693.646   682.693   7.1% |--|
   HMM T:                                   10.953    10.953   0.1% |
  Subspace diag:                          1163.055     0.030   0.0% |
   calc_h_matrix:                          867.643   182.537   1.9% ||
    Apply H:                               685.106   673.647   7.0% |--|
     HMM T:                                 11.459    11.459   0.1% |
   diagonalize:                             40.585    40.585   0.4% |
   rotate_psi:                             254.797   254.797   2.6% ||
  calc. matrices:                         2549.632  1188.359  12.3% |----|
   Apply H:                               1361.273  1339.204  13.9% |-----|
    HMM T:                                  22.070    22.070   0.2% |
  diagonalize:                             464.417   464.417   4.8% |-|
  rotate_psi:                              496.315   496.315   5.1% |-|
 Density:                                  721.266     0.005   0.0% |
  Atomic density matrices:                   3.552     3.552   0.0% |
  Mix:                                     269.307   269.307   2.8% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          448.286   448.281   4.7% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              451.183     1.737   0.0% |
  Atomic:                                  114.308    94.897   1.0% |
   XC Correction:                           19.410    19.410   0.2% |
  Calculate atomic Hamiltonians:           231.172   231.172   2.4% ||
  Communicate:                               1.894     1.894   0.0% |
  Poisson:                                   0.985     0.985   0.0% |
  XC 3D grid:                              101.087   101.087   1.0% |
 Orthonormalize:                            25.391     0.003   0.0% |
  calc_s_matrix:                             4.144     4.144   0.0% |
  inverse-cholesky:                          1.025     1.025   0.0% |
  projections:                              14.620    14.620   0.2% |
  rotate_psi_s:                              5.600     5.600   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      51.535    51.535   0.5% |
-------------------------------------------------------------------
Total:                                              9638.643 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 21:17:37 2023
