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

User:   lacmarco@node028.cluster
Date:   Thu Mar 23 09:00:42 2023
Arch:   x86_64
Pid:    56656
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: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.84 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd            APd                
          Pd             Pd             Au        
                   Au     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          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 Au     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 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     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 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 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     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:04:53  -177.061319
iter:   2 09:06:12  -165.112590  -1.31  -1.21
iter:   3 09:07:28  -158.774419  -1.53  -1.27
iter:   4 09:08:50  -182.653229  -0.67  -1.31
iter:   5 09:10:04  -146.501057  -1.08  -1.37
iter:   6 09:11:16  -141.176296  -1.84  -1.78
iter:   7 09:12:30  -141.826371  -2.20  -1.79
iter:   8 09:13:43  -138.020543  -2.05  -1.85
iter:   9 09:14:56  -137.466381  -2.55  -1.97
iter:  10 09:16:09  -137.789940  -2.62  -2.04
iter:  11 09:17:25  -137.288539  -2.93  -2.11
iter:  12 09:19:30  -137.239946  -3.41  -2.23
iter:  13 09:20:50  -137.237400c -3.15  -2.29
iter:  14 09:21:56  -137.075425c -3.10  -2.36
iter:  15 09:23:03  -136.934419c -3.53  -2.46
iter:  16 09:24:13  -136.899609c -3.69  -2.69
iter:  17 09:25:26  -136.885445c -4.00  -2.82
iter:  18 09:26:52  -136.894204c -4.07  -2.94
iter:  19 09:28:21  -136.879083c -4.54  -2.96
iter:  20 09:29:39  -136.879669c -4.64  -3.13
iter:  21 09:30:58  -136.880326c -4.69  -3.24
iter:  22 09:32:08  -136.877536c -5.23  -3.27
iter:  23 09:33:24  -136.877112c -5.59  -3.51
iter:  24 09:34:58  -136.877907c -5.74  -3.61
iter:  25 09:36:16  -136.877098c -5.73  -3.64
iter:  26 09:37:13  -136.877282c -6.19  -3.79
iter:  27 09:38:15  -136.877164c -6.01  -3.86
iter:  28 09:39:16  -136.877096c -6.48  -3.87
iter:  29 09:40:31  -136.876894c -6.35  -4.05c
iter:  30 09:41:43  -136.876961c -6.71  -4.28c
iter:  31 09:42:46  -136.876826c -7.19  -4.37c
iter:  32 09:44:04  -136.876868c -7.16  -4.36c
iter:  33 09:45:23  -136.876864c -7.24  -4.54c
iter:  34 09:46:48  -136.876912c -7.57c -4.60c

Converged after 34 iterations.

Dipole moment: (-155.869140, 1.386859, -0.041168) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -221.535592
Potential:      +24.592824
External:        +0.000000
XC:             +64.572941
Entropy (-ST):   -2.524395
Local:           -3.244887
--------------------------
Free energy:   -138.139109
Extrapolated:  -136.876912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39265    1.58926
  0   355     -0.36049    1.47440
  0   356     -0.34356    1.40623
  0   357     -0.31087    1.26140

  1   354     -0.31265    1.26970
  1   355     -0.29626    1.19218
  1   356     -0.29037    1.16365
  1   357     -0.27087    1.06751


Fermi level: -0.25734

No gap

Forces in eV/Ang:
  0 Pd    0.09198    0.13284    0.27944
  1 Pd   -0.04651   -0.06924    0.45004
  2 Pd   -0.07428   -0.07108   -0.06244
  3 Au    0.08440   -0.05934   -0.34381
  4 Pd    0.11499   -0.19609   -0.32811
  5 Pd    0.05350    0.13598   -0.26955
  6 Pd   -0.14197    0.19121   -0.10398
  7 Pd   -0.03085    0.15751   -0.22647
  8 Pd    0.02568   -0.09585    0.18379
  9 Pd    0.07007    0.03408   -0.14560
 10 Pd   -0.09893   -0.11474    0.08955
 11 Pd    0.10471    0.28245    0.01530
 12 Au   -0.19207    0.12430   -0.38519
 13 Pd   -0.19711   -0.01158    0.02871
 14 Pd    0.37272    0.33779   -0.27776
 15 Pd   -0.08281   -0.01028    0.14217
 16 Pd    0.17679    0.08945    0.05529
 17 Pd   -0.26808   -0.05455   -0.02186
 18 Pd   -0.38519   -0.13674    0.41806
 19 Au    0.19465    0.14242    0.67880
 20 Au   -0.08897    0.10472    0.79055
 21 Pd    0.25386    0.07264   -0.04580
 22 Pd    0.12291    0.12812   -0.30945
 23 Pd   -0.16069   -0.04906   -0.41979
 24 Pd    0.05153    0.08457    0.42457
 25 Pd   -0.13766   -0.12318    0.24688
 26 Pd   -0.03076    0.04299    0.03998
 27 Au    0.31492   -0.10687   -0.68579
 28 Pd   -0.09412   -0.02320   -0.37023
 29 Pd    0.09007   -0.04937   -0.34971
 30 Au   -0.28879    0.41565   -0.03636
 31 Pd   -0.26922   -0.11908   -0.21039
 32 Pd    0.15698    0.08795    0.02573
 33 Au    0.01690   -0.36419    0.31973
 34 Au    0.05822   -0.22382   -0.30320
 35 Pd   -0.01660   -0.03315    0.05394
 36 Pd    0.10955   -0.10036    0.13380
 37 Pd    0.21907    0.04449   -0.21781
 38 Pd   -0.13433   -0.04378    0.13560
 39 Au   -0.45168   -0.16978   -0.09079
 40 Pd   -0.01829   -0.18027    0.09194
 41 Au    0.55016   -0.12446    0.24096
 42 Pd    0.26554   -0.09666    0.27514
 43 Pd    0.19931   -0.04906    0.26541
 44 Pd   -0.16456    0.02535   -0.20995
 45 Pd   -0.18257   -0.03016    0.02669
 46 Au   -0.12083    0.11032    0.16190
 47 Pd   -0.01919   -0.04095   -0.21095

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290084    0.013284   10.027944    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071421    2.191721   10.045004    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580678    4.023742   10.813143    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801360    1.826270   10.785005    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292385    3.644799   11.605962    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491049    1.479361   11.611819    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959468    3.317089   12.447762    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175394    1.115074   12.435513    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693082    2.921942   13.295926    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902335    0.736290   13.262987    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373400    2.553612   14.105888    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598578    0.394686   14.098463    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.056865    2.211075   14.877800    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261174   -0.001158   14.919191    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.830192    1.865984   15.707931    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579826    4.029821   15.749923    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503378    1.474708   16.560622    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.254077    3.658953   16.552907    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.139960    1.085648   17.416285    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993130    3.312209   17.442359    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886431    0.743354   18.272921    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715900    2.938791   18.189286    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600397    0.379253   18.982307    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367224    2.560180   18.971274    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876411    4.405747   10.042457    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.652679    6.583617   10.024688    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175403    8.432438   10.823384    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414785    6.218807   10.750808    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861846    8.059378   11.601750    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.085080    5.858116   11.603802    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.535159    7.736823   12.454524    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741929    5.484704   12.437121    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296584    7.337612   13.280119    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.487389    5.093753   13.309520    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.979487    6.939993   14.066613    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176819    4.760416   14.102327    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677400    6.585899   14.929700    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893165    4.401739   14.894539    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369860    6.225116   15.749266    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.133310    8.411161   15.726627    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074243    5.845026   16.564287    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.926274    8.049252   16.579189    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795405    5.486947   17.401993    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583968    7.690351   17.401021    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469244    5.132707   18.172871    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262629    7.325801   18.196535    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.166396    4.774763   19.029442    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971746    6.958281   18.992158    ( 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 09:49:23  -143.511168  -1.33
iter:   2 09:50:56  -139.361967  -1.79  -1.87
iter:   3 09:52:21  -138.365473  -2.43  -2.11
iter:   4 09:53:56  -139.624205  -2.64  -2.20
iter:   5 09:55:16  -137.478298  -3.01  -2.03
iter:   6 09:56:40  -137.334778  -3.07  -2.52
iter:   7 09:58:13  -137.292741c -3.62  -2.66
iter:   8 09:59:38  -137.277324c -3.57  -2.78
iter:   9 10:00:58  -137.272589c -4.27  -2.92
iter:  10 10:02:18  -137.269929c -4.52  -2.99
iter:  11 10:03:43  -137.274781c -4.49  -3.07
iter:  12 10:05:05  -137.265905c -4.70  -3.06
iter:  13 10:06:28  -137.266089c -4.99  -3.28
iter:  14 10:07:47  -137.265136c -5.21  -3.40
iter:  15 10:09:07  -137.264403c -5.11  -3.54
iter:  16 10:10:27  -137.264108c -5.30  -3.67
iter:  17 10:11:46  -137.264611c -5.78  -3.72
iter:  18 10:13:35  -137.263876c -6.31  -3.69
iter:  19 10:15:12  -137.263864c -6.35  -3.82
iter:  20 10:16:24  -137.263565c -6.02  -3.91
iter:  21 10:17:39  -137.263542c -6.45  -4.00c
iter:  22 10:19:01  -137.263528c -6.78  -4.09c
iter:  23 10:20:22  -137.263732c -6.67  -4.15c
iter:  24 10:21:52  -137.263569c -6.83  -4.16c
iter:  25 10:23:05  -137.263710c -6.96  -4.25c
iter:  26 10:24:20  -137.263657c -7.42c -4.50c

Converged after 26 iterations.

Dipole moment: (-156.429506, 1.209314, -0.041159) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -233.555939
Potential:      +34.945714
External:        +0.000000
XC:             +65.884173
Entropy (-ST):   -2.515489
Local:           -3.279861
--------------------------
Free energy:   -138.521402
Extrapolated:  -137.263657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40354    1.58667
  0   355     -0.37132    1.47108
  0   356     -0.35446    1.40293
  0   357     -0.32242    1.26077

  1   354     -0.32466    1.27119
  1   355     -0.30625    1.18398
  1   356     -0.30082    1.15761
  1   357     -0.28470    1.07819


Fermi level: -0.26903

No gap

Forces in eV/Ang:
  0 Pd    0.05163    0.02050    0.11990
  1 Pd    0.03183   -0.02722    0.16999
  2 Pd    0.04694    0.01651    0.04085
  3 Au    0.07517   -0.02519   -0.18388
  4 Pd   -0.08378    0.05411   -0.18387
  5 Pd   -0.07271    0.17835   -0.21172
  6 Pd    0.00523    0.03779   -0.01139
  7 Pd   -0.02940    0.00995    0.02567
  8 Pd   -0.04187   -0.04447   -0.14339
  9 Pd    0.07726    0.02379   -0.02906
 10 Pd   -0.03056   -0.07198   -0.03515
 11 Pd   -0.08533   -0.00826    0.01338
 12 Au    0.07762    0.01694    0.18716
 13 Pd   -0.09602   -0.00905    0.00387
 14 Pd   -0.13135   -0.09855    0.12434
 15 Pd   -0.03386    0.00664    0.08102
 16 Pd    0.05799   -0.02498   -0.07590
 17 Pd    0.09364   -0.02887    0.00024
 18 Pd    0.03391    0.00519    0.17952
 19 Au    0.03733   -0.10478    0.21712
 20 Au   -0.08192    0.02435    0.16251
 21 Pd    0.07081   -0.02487    0.01160
 22 Pd    0.08914    0.10085   -0.10226
 23 Pd   -0.06643    0.04549   -0.14240
 24 Pd    0.01938   -0.00519    0.13469
 25 Pd    0.00745   -0.07506    0.16914
 26 Pd    0.00908   -0.01424    0.00251
 27 Au    0.02856   -0.10034   -0.16134
 28 Pd   -0.09382    0.04905   -0.24470
 29 Pd   -0.10348    0.02151   -0.26442
 30 Au    0.03037   -0.15839    0.02495
 31 Pd    0.11397    0.01135   -0.00465
 32 Pd   -0.14867   -0.09158   -0.18884
 33 Au    0.03060    0.11309   -0.20326
 34 Au    0.07928    0.10118    0.05399
 35 Pd   -0.04340    0.04162   -0.01408
 36 Pd    0.02122   -0.02118   -0.05365
 37 Pd    0.01515   -0.02124    0.05767
 38 Pd   -0.04879   -0.05384    0.01546
 39 Au    0.17584    0.15446    0.18899
 40 Pd    0.08656   -0.05432   -0.04568
 41 Au   -0.12937    0.02923   -0.12378
 42 Pd    0.08191   -0.05559    0.17491
 43 Pd    0.16121   -0.03784    0.23953
 44 Pd   -0.02069    0.03113   -0.00285
 45 Pd   -0.02632    0.00979    0.06324
 46 Au   -0.18822    0.06743    0.11284
 47 Pd   -0.04595   -0.02026   -0.13976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298001    0.018656   10.047853    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073914    2.187066   10.074476    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584224    4.023949   10.816279    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.811741    1.822073   10.756433    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285650    3.646330   11.577754    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484135    1.502505   11.581843    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956769    3.325750   12.444079    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171385    1.119834   12.433151    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688981    2.914738   13.284100    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912619    0.739745   13.256360    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367684    2.542887   14.104019    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591432    0.400294   14.100317    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.061125    2.215850   14.889875    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.245848   -0.002441   14.920288    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.824087    1.862749   15.715447    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574114    4.030328   15.762297    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513971    1.473977   16.553391    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.258375    3.654454   16.552428    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.134851    1.083066   17.446086    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.001818    3.303755   17.482408    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.875187    0.748507   18.309432    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729712    2.937682   18.189528    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.613236    0.393525   18.963683    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356058    2.564145   18.945595    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879776    4.407121   10.067382    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650330    6.572351   10.049364    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175709    8.431835   10.824591    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.425273    6.205084   10.716851    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849150    8.064341   11.565748    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075561    5.859386   11.566063    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.531883    7.728679   12.456481    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748480    5.483222   12.431732    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283545    7.329378   13.259541    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.491211    5.098008   13.294126    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.989724    6.946160   14.065652    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171569    4.764316   14.101996    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682313    6.581201   14.926780    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.899932    4.400387   14.895966    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361281    6.218066   15.754136    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.142577    8.424553   15.745717    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.083526    5.834765   16.561291    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.924497    8.049650   16.570886    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.810732    5.478478   17.427970    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.606655    7.684974   17.434019    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463117    5.136784   18.167694    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255454    7.326201   18.204243    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.142496    4.784877   19.045840    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966151    6.955062   18.971607    ( 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 10:26:19  -140.450609  -1.84
iter:   2 10:27:57  -147.209702  -1.78  -2.01
iter:   3 10:29:34  -139.675152  -2.12  -1.82
iter:   4 10:31:12  -137.651026  -2.89  -2.13
iter:   5 10:32:42  -137.433374  -3.35  -2.57
iter:   6 10:33:55  -137.400124c -3.95  -2.78
iter:   7 10:35:28  -137.390775c -4.14  -2.94
iter:   8 10:36:39  -137.384881c -4.24  -3.04
iter:   9 10:37:44  -137.382976c -4.67  -3.17
iter:  10 10:39:10  -137.382321c -5.16  -3.27
iter:  11 10:40:18  -137.383557c -5.03  -3.36
iter:  12 10:41:16  -137.381310c -5.25  -3.37
iter:  13 10:42:18  -137.381036c -5.60  -3.62
iter:  14 10:43:17  -137.380811c -5.86  -3.74
iter:  15 10:44:07  -137.380888c -5.78  -3.84
iter:  16 10:45:05  -137.380647c -6.23  -3.99
iter:  17 10:46:04  -137.380789c -6.19  -4.06c
iter:  18 10:46:53  -137.380647c -6.74  -4.09c
iter:  19 10:47:47  -137.380694c -6.80  -4.18c
iter:  20 10:48:49  -137.380608c -6.85  -4.21c
iter:  21 10:50:00  -137.380566c -6.98  -4.38c
iter:  22 10:51:16  -137.380572c -7.24  -4.49c
iter:  23 10:52:40  -137.380581c -7.42c -4.58c

Converged after 23 iterations.

Dipole moment: (-156.487424, 1.070136, -0.041170) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -237.848407
Potential:      +38.428400
External:        +0.000000
XC:             +66.537751
Entropy (-ST):   -2.502341
Local:           -3.247154
--------------------------
Free energy:   -138.631752
Extrapolated:  -137.380581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41208    1.58466
  0   355     -0.37835    1.46280
  0   356     -0.36394    1.40434
  0   357     -0.33139    1.25997

  1   354     -0.33234    1.26441
  1   355     -0.31551    1.18455
  1   356     -0.30713    1.14377
  1   357     -0.29468    1.08234


Fermi level: -0.27818

No gap

Forces in eV/Ang:
  0 Pd    0.01252   -0.03530    0.06057
  1 Pd    0.06076   -0.00796    0.02718
  2 Pd    0.02678    0.02078   -0.02987
  3 Au    0.00360   -0.00339   -0.12783
  4 Pd   -0.04088    0.05018   -0.06448
  5 Pd   -0.00673   -0.01374   -0.07965
  6 Pd   -0.01129   -0.00205    0.10060
  7 Pd   -0.03688    0.00108    0.18201
  8 Pd   -0.02162    0.01529   -0.05884
  9 Pd   -0.04016    0.00246   -0.01547
 10 Pd    0.00151    0.04408   -0.08050
 11 Pd   -0.02978   -0.03889   -0.09463
 12 Au    0.03154   -0.01776    0.12121
 13 Pd    0.07900   -0.03065    0.04071
 14 Pd   -0.08042   -0.04391    0.12189
 15 Pd    0.01765   -0.02765   -0.08941
 16 Pd   -0.00946   -0.07038   -0.11234
 17 Pd    0.12278    0.01915   -0.01453
 18 Pd    0.07535    0.00310    0.07835
 19 Au   -0.03683    0.00686    0.13734
 20 Au    0.00830   -0.02431    0.12003
 21 Pd   -0.02470   -0.05152    0.03095
 22 Pd    0.02154    0.02010   -0.06903
 23 Pd   -0.00637    0.06882   -0.00163
 24 Pd    0.01082   -0.03855   -0.00878
 25 Pd    0.04740   -0.02350    0.03508
 26 Pd   -0.00127   -0.01090   -0.02098
 27 Au   -0.03444   -0.01622   -0.14222
 28 Pd   -0.00701    0.00922   -0.09618
 29 Pd   -0.02629    0.03746   -0.07509
 30 Au   -0.03038    0.01061    0.00365
 31 Pd   -0.00235    0.04582    0.12817
 32 Pd   -0.00453    0.00026    0.00181
 33 Au    0.02007   -0.00346   -0.07758
 34 Au   -0.06048    0.03720   -0.08355
 35 Pd    0.00013    0.02449   -0.06099
 36 Pd    0.00020   -0.01380    0.03692
 37 Pd   -0.01588   -0.01477    0.07610
 38 Pd    0.06084    0.03673   -0.05150
 39 Au    0.01411    0.01308    0.02025
 40 Pd    0.03517   -0.06359   -0.02407
 41 Au   -0.00504   -0.00206   -0.02220
 42 Pd   -0.02329    0.03485    0.07083
 43 Pd   -0.03536    0.00398    0.09836
 44 Pd    0.04069    0.00815    0.06858
 45 Pd    0.05228    0.00190    0.04260
 46 Au   -0.11428    0.03645    0.02298
 47 Pd   -0.02726   -0.00131   -0.08429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303422    0.016912   10.065890    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082790    2.183668   10.092897    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588583    4.026279   10.812800    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.816780    1.819555   10.725411    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278523    3.652129   11.555706    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481113    1.510306   11.557554    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953019    3.330283   12.455666    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164576    1.123074   12.455377    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684714    2.913369   13.273209    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911486    0.741646   13.250555    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364945    2.544017   14.093024    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585591    0.399411   14.088124    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065403    2.216223   14.907723    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249381   -0.007225   14.926533    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813942    1.858384   15.732617    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573731    4.026628   15.755777    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518075    1.464791   16.535752    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274562    3.654965   16.550070    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.140058    1.081381   17.471391    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.001611    3.302787   17.521810    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871427    0.747955   18.346098    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.733564    2.930807   18.193482    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.621974    0.402637   18.944703    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349702    2.574650   18.932341    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882942    4.403047   10.078968    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654810    6.563922   10.065380    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175387    8.430479   10.822492    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.427077    6.196886   10.678967    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842705    8.067243   11.536111    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069201    5.864584   11.538858    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.524051    7.730656   12.457395    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748291    5.487964   12.445576    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279444    7.327122   13.252417    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.495522    5.096015   13.280495    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.985680    6.951651   14.051244    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169509    4.768840   14.093949    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685082    6.576722   14.931912    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.902103    4.398235   14.905106    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365341    6.220143   15.750004    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.144105    8.429851   15.754772    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091629    5.820712   16.557657    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.927812    8.048460   16.566813    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.815436    5.479325   17.449620    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.611852    7.683121   17.461959    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465055    5.139623   18.173431    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258445    7.326355   18.213167    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.116949    4.794552   19.056419    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960177    6.953347   18.950653    ( 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 10:54:43  -138.583138  -2.12
iter:   2 10:55:57  -139.983191  -2.23  -2.20
iter:   3 10:57:14  -139.058176  -2.56  -2.12
iter:   4 10:58:49  -137.485297  -3.26  -2.18
iter:   5 11:00:20  -137.456766  -3.97  -2.91
iter:   6 11:01:58  -137.445280c -4.17  -3.01
iter:   7 11:03:24  -137.441235c -4.34  -3.14
iter:   8 11:04:35  -137.440304c -4.73  -3.28
iter:   9 11:05:41  -137.439333c -5.18  -3.38
iter:  10 11:06:51  -137.446228c -5.06  -3.50
iter:  11 11:08:07  -137.440592c -5.21  -3.31
iter:  12 11:09:22  -137.438783c -5.71  -3.53
iter:  13 11:10:33  -137.438866c -6.17  -3.77
iter:  14 11:11:51  -137.438660c -6.20  -3.87
iter:  15 11:13:03  -137.438525c -6.09  -3.95
iter:  16 11:14:02  -137.438755c -6.30  -4.15c
iter:  17 11:16:07  -137.438566c -6.76  -4.13c
iter:  18 11:17:04  -137.438548c -7.04  -4.20c
iter:  19 11:17:59  -137.438668c -6.89  -4.34c
iter:  20 11:18:52  -137.438626c -7.17  -4.45c
iter:  21 11:19:50  -137.438634c -7.48c -4.59c

Converged after 21 iterations.

Dipole moment: (-156.490216, 1.416427, -0.039216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -241.448414
Potential:      +41.331796
External:        +0.000000
XC:             +67.159993
Entropy (-ST):   -2.491867
Local:           -3.236075
--------------------------
Free energy:   -138.684568
Extrapolated:  -137.438634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42349    1.58299
  0   355     -0.38816    1.45446
  0   356     -0.37758    1.41151
  0   357     -0.34383    1.26238

  1   354     -0.34288    1.25797
  1   355     -0.32701    1.18251
  1   356     -0.31767    1.13703
  1   357     -0.30425    1.07064


Fermi level: -0.29010

No gap

Forces in eV/Ang:
  0 Pd    0.01390   -0.01488    0.01729
  1 Pd    0.01724   -0.00827    0.01047
  2 Pd   -0.01718    0.00466   -0.05193
  3 Au   -0.00187    0.00543   -0.04040
  4 Pd    0.01964    0.00740   -0.03143
  5 Pd    0.01071   -0.04717   -0.03133
  6 Pd   -0.01007   -0.00702    0.06760
  7 Pd   -0.02126    0.01567    0.10207
  8 Pd   -0.03112   -0.00119   -0.02573
  9 Pd   -0.04550    0.02391   -0.01614
 10 Pd    0.02430    0.03598   -0.05178
 11 Pd   -0.02271   -0.02150   -0.07324
 12 Au    0.00127    0.00453    0.08695
 13 Pd    0.04973   -0.02132    0.05016
 14 Pd   -0.02417   -0.02519    0.06274
 15 Pd    0.05090   -0.02789   -0.03097
 16 Pd    0.02044    0.00061   -0.07728
 17 Pd    0.01895    0.00761   -0.01230
 18 Pd    0.04387    0.00250    0.03734
 19 Au   -0.03099    0.02214    0.10197
 20 Au    0.02048   -0.01785    0.05422
 21 Pd   -0.04120   -0.00083   -0.00435
 22 Pd    0.00319   -0.00638   -0.00314
 23 Pd    0.01497    0.03428    0.01135
 24 Pd    0.01519   -0.01810   -0.01546
 25 Pd    0.02172   -0.01665   -0.03189
 26 Pd   -0.02301   -0.00113   -0.01936
 27 Au   -0.02497    0.02791   -0.06197
 28 Pd    0.01670   -0.00835   -0.03369
 29 Pd    0.00848    0.00851   -0.01733
 30 Au   -0.00126    0.00960    0.03047
 31 Pd   -0.03022    0.01799    0.07519
 32 Pd   -0.00767    0.01191   -0.01617
 33 Au   -0.00811    0.03507   -0.04405
 34 Au   -0.05781    0.01721   -0.03585
 35 Pd    0.02826   -0.01351   -0.06253
 36 Pd   -0.00474    0.00640    0.04996
 37 Pd   -0.02565   -0.00115    0.08093
 38 Pd    0.04556    0.01163   -0.00642
 39 Au    0.03685   -0.04932    0.01785
 40 Pd    0.00828    0.00072   -0.03190
 41 Au   -0.02148   -0.02086   -0.06489
 42 Pd   -0.00656    0.00181    0.00913
 43 Pd   -0.03062    0.00170    0.01163
 44 Pd    0.00401   -0.00754   -0.00055
 45 Pd    0.03675    0.01630    0.00127
 46 Au   -0.02514    0.01574    0.01414
 47 Pd   -0.01559   -0.00996    0.00040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309373    0.015399   10.079503    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088865    2.180036   10.107988    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587620    4.027616   10.803509    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820470    1.818603   10.701821    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278483    3.654905   11.536619    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480683    1.510133   11.537590    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949138    3.332950   12.469524    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157946    1.128186   12.478251    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677432    2.910962   13.263626    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905891    0.747032   13.244197    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366614    2.547801   14.080807    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578830    0.397606   14.072481    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067240    2.218461   14.929099    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255022   -0.012597   14.937173    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806623    1.853230   15.749183    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580619    4.020884   15.751508    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525502    1.462071   16.515969    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282932    3.655303   16.547105    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.146736    1.080290   17.493120    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998794    3.304885   17.561707    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871043    0.746200   18.376840    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.731592    2.928462   18.193938    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.628316    0.407823   18.933296    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347355    2.584364   18.923396    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887328    4.399284   10.086556    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658937    6.555766   10.071053    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171433    8.429871   10.818980    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.426657    6.195744   10.647402    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840519    8.067727   11.512486    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066914    5.867770   11.518442    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.519727    7.732564   12.463019    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743689    5.491791   12.460730    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274710    7.326981   13.243350    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.496398    5.100881   13.266705    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977059    6.956805   14.039492    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172411    4.768743   14.081099    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686536    6.575063   14.941682    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900626    4.397219   14.921055    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372030    6.221169   15.749031    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.151137    8.425557   15.764229    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097436    5.813643   16.550886    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.926724    8.044301   16.553835    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.819826    5.477871   17.464261    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.613694    7.681558   17.480434    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464574    5.140198   18.173466    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263459    7.329090   18.217902    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.099314    4.802684   19.066017    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.954472    6.950360   18.939121    ( 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 11:21:09  -138.062274  -2.27
iter:   2 11:22:10  -137.871022  -2.58  -2.34
iter:   3 11:23:15  -137.575942  -3.34  -2.50
iter:   4 11:24:20  -137.489213  -3.90  -2.68
iter:   5 11:25:26  -137.468706c -4.31  -2.94
iter:   6 11:26:36  -137.463631c -4.34  -3.15
iter:   7 11:27:48  -137.462028c -4.65  -3.30
iter:   8 11:29:05  -137.461873c -5.12  -3.41
iter:   9 11:30:25  -137.461073c -5.14  -3.49
iter:  10 11:31:39  -137.464716c -5.18  -3.57
iter:  11 11:32:53  -137.460937c -5.63  -3.45
iter:  12 11:34:00  -137.460810c -6.09  -3.86
iter:  13 11:35:26  -137.460768c -6.05  -3.95
iter:  14 11:36:48  -137.460729c -6.13  -4.12c
iter:  15 11:38:10  -137.460658c -6.61  -4.27c
iter:  16 11:39:26  -137.460707c -6.76  -4.35c
iter:  17 11:40:42  -137.460613c -6.92  -4.42c
iter:  18 11:41:47  -137.460664c -7.20  -4.35c
iter:  19 11:43:03  -137.460666c -7.43c -4.43c

Converged after 19 iterations.

Dipole moment: (-156.276088, 1.830813, -0.036478) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.496321
Potential:      +43.803605
External:        +0.000000
XC:             +67.708572
Entropy (-ST):   -2.483652
Local:           -3.234697
--------------------------
Free energy:   -138.702493
Extrapolated:  -137.460666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43164    1.57689
  0   355     -0.39729    1.45107
  0   356     -0.38788    1.41281
  0   357     -0.35442    1.26518

  1   354     -0.35149    1.25150
  1   355     -0.33613    1.17830
  1   356     -0.32644    1.13102
  1   357     -0.31202    1.05958


Fermi level: -0.30009

No gap

Forces in eV/Ang:
  0 Pd    0.00121   -0.00045   -0.00852
  1 Pd   -0.00447   -0.00590   -0.00294
  2 Pd   -0.01141   -0.01047   -0.01991
  3 Au   -0.00747   -0.00982    0.02649
  4 Pd    0.01472    0.00263    0.00772
  5 Pd    0.01253   -0.03478    0.01954
  6 Pd    0.00756   -0.01373    0.01391
  7 Pd    0.00461    0.00529    0.01141
  8 Pd   -0.00150    0.01519    0.02183
  9 Pd   -0.04308    0.01790    0.00396
 10 Pd    0.00250    0.02907   -0.02920
 11 Pd   -0.00023    0.01790   -0.02016
 12 Au    0.00467   -0.01994    0.05567
 13 Pd    0.02899   -0.00536    0.02541
 14 Pd    0.01854    0.00289   -0.00696
 15 Pd    0.02499   -0.00611   -0.03818
 16 Pd   -0.00455    0.00685    0.00425
 17 Pd   -0.01800    0.02110   -0.00314
 18 Pd    0.01037    0.00215   -0.01160
 19 Au   -0.03111    0.02509    0.04751
 20 Au    0.03512   -0.00497   -0.00241
 21 Pd   -0.01394    0.00450   -0.01613
 22 Pd   -0.02116   -0.01886   -0.01275
 23 Pd    0.00648   -0.00892    0.01256
 24 Pd   -0.00216   -0.00665   -0.00600
 25 Pd    0.00202    0.00904   -0.03654
 26 Pd   -0.00656    0.01324   -0.00253
 27 Au   -0.00425    0.01706    0.00808
 28 Pd    0.01725   -0.01221    0.02558
 29 Pd    0.01298   -0.00833    0.02460
 30 Au    0.00893   -0.00102    0.01281
 31 Pd   -0.02097   -0.00808    0.01308
 32 Pd   -0.00149    0.01639    0.00321
 33 Au   -0.01814    0.01374   -0.00101
 34 Au   -0.03342   -0.00486   -0.02448
 35 Pd   -0.00359   -0.00894   -0.02274
 36 Pd    0.00697   -0.00891    0.02302
 37 Pd    0.00530   -0.00023    0.05255
 38 Pd    0.02115   -0.01976   -0.01888
 39 Au    0.00652   -0.02037   -0.01978
 40 Pd   -0.01939    0.00062    0.00239
 41 Au    0.01242    0.00727    0.00894
 42 Pd   -0.01872    0.00098   -0.03954
 43 Pd   -0.02970    0.01176   -0.05229
 44 Pd   -0.00400   -0.00493   -0.02766
 45 Pd    0.00443    0.00411   -0.01375
 46 Au    0.02789    0.01078   -0.00393
 47 Pd    0.01521   -0.00642    0.02492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309709    0.015157   10.078932    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088717    2.179331   10.107927    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586510    4.026707   10.801169    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819851    1.817623   10.703858    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279803    3.655590   11.536817    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481788    1.506578   11.538855    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949955    3.331432   12.471645    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158149    1.128766   12.480672    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676831    2.912448   13.264996    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901243    0.749129   13.244485    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367088    2.550985   14.077143    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578231    0.398953   14.069754    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068145    2.216410   14.936536    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258329   -0.013366   14.940229    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807541    1.852679   15.749708    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583616    4.020025   15.747439    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525254    1.462612   16.515380    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281814    3.657488   16.546687    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.148659    1.080670   17.492490    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995269    3.307202   17.567613    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874643    0.745507   18.376930    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729778    2.928766   18.192331    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.626360    0.406044   18.931909    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348089    2.583968   18.924706    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887266    4.398341   10.085847    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659496    6.556403   10.067340    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170602    8.431128   10.818510    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.425799    6.197524   10.647727    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842225    8.066577   11.514329    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067913    5.867115   11.520261    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.520973    7.731689   12.464724    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741858    5.491280   12.462955    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273881    7.328402   13.242911    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.494553    5.103287   13.265262    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973296    6.956988   14.037084    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172188    4.767866   14.078092    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687174    6.574234   14.944220    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900779    4.397078   14.927559    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374588    6.219135   15.746967    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.153098    8.423650   15.763052    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095825    5.813695   16.550604    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.926901    8.045048   16.553536    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.817875    5.477902   17.460623    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.610701    7.682699   17.475733    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464287    5.139700   18.170820    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264339    7.329720   18.216689    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.101430    4.804050   19.065963    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955748    6.949583   18.941407    ( 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 11:44:38  -137.496644  -3.61
iter:   2 11:45:46  -137.982915  -3.52  -2.96
iter:   3 11:46:46  -137.472631  -3.84  -2.39
iter:   4 11:47:48  -137.464748  -4.96  -3.27
iter:   5 11:48:57  -137.464220c -5.65  -3.61
iter:   6 11:50:30  -137.463959c -5.86  -3.77
iter:   7 11:52:26  -137.463758c -5.88  -3.88
iter:   8 11:54:16  -137.463892c -6.18  -4.05c
iter:   9 11:55:33  -137.463886c -6.44  -4.14c
iter:  10 11:56:55  -137.463869c -6.73  -3.99
iter:  11 11:58:24  -137.463932c -6.83  -4.31c
iter:  12 11:59:57  -137.463850c -6.95  -4.41c
iter:  13 12:01:24  -137.463825c -7.34  -4.53c
iter:  14 12:02:55  -137.463802c -7.45c -4.68c

Converged after 14 iterations.

Dipole moment: (-156.208366, 1.909196, -0.035891) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.801107
Potential:      +44.083656
External:        +0.000000
XC:             +67.731254
Entropy (-ST):   -2.484643
Local:           -3.235283
--------------------------
Free energy:   -138.706123
Extrapolated:  -137.463802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43211    1.57765
  0   355     -0.39755    1.45113
  0   356     -0.38774    1.41122
  0   357     -0.35455    1.26469

  1   354     -0.35157    1.25076
  1   355     -0.33581    1.17559
  1   356     -0.32665    1.13086
  1   357     -0.31216    1.05910


Fermi level: -0.30032

No gap

Forces in eV/Ang:
  0 Pd    0.00022    0.00014   -0.00321
  1 Pd   -0.00305   -0.00007    0.00052
  2 Pd   -0.00234   -0.00991   -0.00839
  3 Au    0.00187   -0.00653    0.02583
  4 Pd    0.00177    0.00428   -0.00381
  5 Pd   -0.00010   -0.00919    0.00976
  6 Pd    0.00424   -0.00790    0.01763
  7 Pd    0.00080    0.00785    0.00816
  8 Pd   -0.00249    0.00707    0.00907
  9 Pd   -0.01300    0.01332    0.00582
 10 Pd    0.00732    0.00153   -0.00568
 11 Pd    0.00268    0.01035   -0.00033
 12 Au   -0.00295    0.00736    0.02266
 13 Pd   -0.00053    0.00512    0.00404
 14 Pd    0.01346    0.00782   -0.00527
 15 Pd    0.00786   -0.00899   -0.01512
 16 Pd    0.00513    0.01204   -0.00203
 17 Pd   -0.01482    0.00241    0.00061
 18 Pd    0.00261   -0.00258    0.00175
 19 Au   -0.00462   -0.00090    0.03593
 20 Au    0.01004    0.00352   -0.01075
 21 Pd   -0.00020    0.00540   -0.01626
 22 Pd   -0.00244   -0.00449   -0.00461
 23 Pd   -0.00018   -0.00427   -0.00095
 24 Pd   -0.00161   -0.00679    0.00468
 25 Pd   -0.00074    0.00307   -0.00872
 26 Pd    0.00334   -0.00147   -0.00305
 27 Au    0.00459    0.00287    0.00625
 28 Pd    0.00631   -0.00405    0.01484
 29 Pd   -0.00198   -0.00471    0.00079
 30 Au   -0.00067    0.00049    0.00261
 31 Pd   -0.00902   -0.00876   -0.00224
 32 Pd   -0.00484    0.00856   -0.00190
 33 Au   -0.00983    0.00253   -0.01026
 34 Au    0.00209   -0.00409   -0.00162
 35 Pd    0.00244   -0.01728   -0.00485
 36 Pd   -0.00573    0.00254    0.00093
 37 Pd   -0.00516   -0.00324    0.02010
 38 Pd    0.00912   -0.00478   -0.01397
 39 Au    0.00754   -0.01311   -0.00344
 40 Pd   -0.00767    0.00454    0.00209
 41 Au    0.00093    0.00161   -0.00784
 42 Pd   -0.00422   -0.00534   -0.02215
 43 Pd    0.00134    0.00165   -0.03047
 44 Pd   -0.00195   -0.00021   -0.01779
 45 Pd   -0.00610    0.00420   -0.00969
 46 Au    0.00164    0.01066    0.00832
 47 Pd    0.01235   -0.00316    0.01209

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    41.213    41.213   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    129.587   129.587   1.2% |
Hamiltonian:                                26.689     0.109   0.0% |
 Atomic:                                     8.942     7.780   0.1% |
  XC Correction:                             1.162     1.162   0.0% |
 Calculate atomic Hamiltonians:             11.450    11.450   0.1% |
 Communicate:                                0.087     0.087   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 6.041     6.041   0.1% |
LCAO initialization:                       136.509     0.323   0.0% |
 LCAO eigensolver:                           6.329     0.003   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.436     0.436   0.0% |
  Potential matrix:                          5.721     5.721   0.1% |
  Sum over cells:                            0.066     0.066   0.0% |
 LCAO to grid:                             128.512   128.512   1.2% |
 Set positions (LCAO WFS):                   1.344     0.284   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.764     0.764   0.0% |
  ST tci:                                    0.235     0.235   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.921     0.921   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               10558.084   221.456   2.0% ||
 Davidson:                                8996.565  1736.415  15.8% |-----|
  Apply H:                                 946.167   929.967   8.5% |--|
   HMM T:                                   16.201    16.201   0.1% |
  Subspace diag:                          1549.508     0.041   0.0% |
   calc_h_matrix:                         1159.021   245.218   2.2% ||
    Apply H:                               913.803   895.660   8.2% |--|
     HMM T:                                 18.143    18.143   0.2% |
   diagonalize:                             43.870    43.870   0.4% |
   rotate_psi:                             346.575   346.575   3.2% ||
  calc. matrices:                         3309.632  1501.985  13.7% |----|
   Apply H:                               1807.647  1775.516  16.2% |-----|
    HMM T:                                  32.131    32.131   0.3% |
  diagonalize:                             864.741   864.741   7.9% |--|
  rotate_psi:                              590.102   590.102   5.4% |-|
 Density:                                  834.760     0.008   0.0% |
  Atomic density matrices:                   1.805     1.805   0.0% |
  Mix:                                     321.110   321.110   2.9% ||
  Multipole moments:                         0.135     0.135   0.0% |
  Pseudo density:                          511.703   511.696   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              466.117     2.484   0.0% |
  Atomic:                                   69.716    41.398   0.4% |
   XC Correction:                           28.318    28.318   0.3% |
  Calculate atomic Hamiltonians:           259.970   259.970   2.4% ||
  Communicate:                               0.727     0.727   0.0% |
  Poisson:                                   1.278     1.278   0.0% |
  XC 3D grid:                              131.942   131.942   1.2% |
 Orthonormalize:                            39.186     0.003   0.0% |
  calc_s_matrix:                             6.878     6.878   0.1% |
  inverse-cholesky:                          0.622     0.622   0.0% |
  projections:                              21.940    21.940   0.2% |
  rotate_psi_s:                              9.743     9.743   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      63.090    63.090   0.6% |
-------------------------------------------------------------------
Total:                                             10956.137 100.0%

Memory usage: 1.33 GiB
Date: Thu Mar 23 12:03:18 2023
