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

User:   lacmarco@node490.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    22165
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: -9864478.573103

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.64 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                APd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Pd      Au     Pd             
              Au      Pd     Au                   
        Pd             Au             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     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 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 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 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 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 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 14:22:48  -172.971327
iter:   2 14:24:15  -161.838212  -1.33  -1.21
iter:   3 14:25:42  -161.987319  -1.48  -1.27
iter:   4 14:27:10  -186.860721  -0.85  -1.28
iter:   5 14:28:38  -155.242048  -0.67  -1.28
iter:   6 14:30:07  -140.329283  -1.71  -1.73
iter:   7 14:31:36  -136.043445  -1.82  -1.82
iter:   8 14:33:05  -135.819455  -2.62  -1.84
iter:   9 14:34:35  -136.735110  -2.08  -1.91
iter:  10 14:36:03  -134.496249  -2.42  -1.96
iter:  11 14:37:32  -134.090108  -2.62  -2.11
iter:  12 14:39:01  -133.994324  -3.06  -2.24
iter:  13 14:40:30  -133.847005c -3.03  -2.28
iter:  14 14:42:01  -133.820077c -3.29  -2.34
iter:  15 14:43:34  -133.838769c -3.50  -2.38
iter:  16 14:45:07  -133.810376c -3.60  -2.44
iter:  17 14:46:38  -133.827105c -3.63  -2.49
iter:  18 14:48:11  -133.768409c -3.79  -2.50
iter:  19 14:49:43  -133.756927c -4.12  -2.67
iter:  20 14:51:14  -133.749262c -4.21  -2.74
iter:  21 14:52:46  -133.757158c -4.36  -2.87
iter:  22 14:54:18  -133.747932c -4.45  -2.93
iter:  23 14:55:51  -133.751578c -4.76  -3.08
iter:  24 14:57:23  -133.742405c -4.84  -3.08
iter:  25 14:58:53  -133.738136c -4.90  -3.25
iter:  26 15:00:24  -133.737050c -5.02  -3.45
iter:  27 15:01:55  -133.736498c -5.72  -3.51
iter:  28 15:03:26  -133.736217c -5.60  -3.63
iter:  29 15:04:57  -133.735992c -5.72  -3.62
iter:  30 15:06:27  -133.735663c -5.75  -3.67
iter:  31 15:08:00  -133.735277c -6.31  -3.89
iter:  32 15:09:34  -133.735252c -6.62  -4.10c
iter:  33 15:11:07  -133.735286c -6.51  -4.27c
iter:  34 15:12:41  -133.735277c -7.23  -4.32c
iter:  35 15:14:15  -133.735262c -7.49c -4.41c

Converged after 35 iterations.

Dipole moment: (-158.648439, -1.330363, 0.061472) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -216.470806
Potential:      +17.857093
External:        +0.000000
XC:             +69.828982
Entropy (-ST):   -2.668132
Local:           -3.616466
--------------------------
Free energy:   -135.069329
Extrapolated:  -133.735262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.43142    1.51909
  0   352     -0.40586    1.41964
  0   353     -0.38999    1.35219
  0   354     -0.37112    1.26694

  1   351     -0.36271    1.22747
  1   352     -0.35264    1.17922
  1   353     -0.33810    1.10808
  1   354     -0.32585    1.04718


Fermi level: -0.31640

No gap

Forces in eV/Ang:
  0 Pd    0.07573   -0.11484    0.47998
  1 Pd    0.09731   -0.25290    0.22221
  2 Pd   -0.08239    0.10242   -0.05721
  3 Pd    0.02010   -0.14457   -0.11695
  4 Au   -0.38693   -0.10456   -0.70281
  5 Pd    0.01044   -0.11357   -0.49060
  6 Au    0.01931   -0.19536   -0.06026
  7 Pd   -0.09545   -0.24178   -0.01789
  8 Au    0.09131    0.04909   -0.21241
  9 Pd   -0.23239   -0.12091   -0.02353
 10 Pd    0.21180   -0.17651   -0.04110
 11 Au    0.24236   -0.04070    0.12428
 12 Pd    0.03363   -0.12651    0.01137
 13 Pd    0.14959   -0.02261   -0.07347
 14 Pd   -0.20851   -0.00829    0.07023
 15 Au   -0.16328    0.18233    0.16445
 16 Pd    0.09937   -0.25423    0.31644
 17 Au    0.39982    0.10262    0.53465
 18 Pd   -0.08011   -0.08181    0.22181
 19 Pd    0.11920    0.08799    0.01359
 20 Au   -0.10565    0.05088    0.37420
 21 Pd    0.06098    0.02394    0.03832
 22 Pd    0.06043    0.04889   -0.45082
 23 Pd   -0.30896   -0.18060   -0.43439
 24 Pd    0.23798   -0.03244    0.18613
 25 Pd    0.11257   -0.04002    0.48426
 26 Pd   -0.07607    0.14188    0.04675
 27 Pd   -0.20864    0.18976    0.01170
 28 Pd    0.05517    0.14274   -0.54156
 29 Au   -0.04848    0.34279   -0.90402
 30 Pd    0.05392   -0.03227   -0.17641
 31 Pd    0.26125    0.22910   -0.21044
 32 Pd   -0.24474    0.09079    0.09744
 33 Pd    0.05714    0.25758   -0.03266
 34 Au   -0.04869   -0.05019    0.24516
 35 Pd   -0.14739    0.04304    0.38466
 36 Pd    0.14901   -0.00039   -0.02882
 37 Pd   -0.15172    0.02192    0.22981
 38 Pd    0.04495    0.28151    0.00797
 39 Pd   -0.24093   -0.00039   -0.06395
 40 Pd    0.02945   -0.08221    0.37970
 41 Pd    0.16452   -0.17911    0.28734
 42 Pd   -0.12472    0.05289    0.31946
 43 Pd    0.10017   -0.04805    0.26405
 44 Pd   -0.01327    0.15063   -0.07699
 45 Pd   -0.05999   -0.10942   -0.27316
 46 Pd    0.06660    0.16668   -0.55844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288458   -0.011484   10.047998    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085803    2.173355   10.022221    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579868    4.041091   10.813665    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794930    1.817748   10.807691    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.242193    3.653952   11.568492    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486744    1.454407   11.589713    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.975596    3.278431   12.452134    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168934    1.075144   12.456371    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699644    2.936436   13.256305    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872088    0.720791   13.275194    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404473    2.547435   14.092823    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.612343    0.362371   14.109361    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079435    2.185994   14.917456    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295845   -0.002261   14.908973    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772070    1.831375   15.742730    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.571778    4.049082   15.752151    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495637    1.440340   16.586737    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.320868    3.674670   16.608558    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170468    1.091142   17.396661    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985585    3.306767   17.375839    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.884763    0.737970   18.231286    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696612    2.933921   18.197698    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594150    0.371330   18.968171    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352397    2.547025   18.969814    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895057    4.394046   10.018613    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677702    6.591933   10.048426    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170872    8.442327   10.824061    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.362429    6.248470   10.820556    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876776    8.075972   11.584617    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.071224    5.897332   11.548371    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569429    7.692031   12.440519    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794976    5.519523   12.437116    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256412    7.337895   13.287291    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491414    5.155930   13.274281    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.968796    6.957357   14.121449    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163740    4.768035   14.135399    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681345    6.595896   14.913438    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856087    4.399482   14.939301    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387788    6.257645   15.736503    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154386    8.428101   15.729311    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079017    5.854832   16.593063    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887710    8.043788   16.583827    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756379    5.501901   17.406426    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574054    7.690452   17.400885    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484372    5.145235   18.186167    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274886    7.317875   18.166550    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.980325    6.979044   18.957408    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:16:34  -143.992791  -1.29
iter:   2 15:18:11  -172.561446  -1.21  -1.77
iter:   3 15:19:47  -138.667463  -1.70  -1.47
iter:   4 15:21:23  -135.617553  -2.26  -1.97
iter:   5 15:22:58  -134.763327  -2.67  -2.16
iter:   6 15:24:34  -134.373636  -3.26  -2.30
iter:   7 15:26:09  -134.244885  -3.17  -2.50
iter:   8 15:27:45  -134.207830c -3.95  -2.65
iter:   9 15:29:22  -134.181067c -3.56  -2.75
iter:  10 15:30:59  -134.176449c -4.16  -2.94
iter:  11 15:32:35  -134.188305c -4.62  -3.02
iter:  12 15:34:13  -134.173816c -4.77  -2.95
iter:  13 15:35:41  -134.170666c -4.53  -3.13
iter:  14 15:37:18  -134.172011c -4.97  -3.33
iter:  15 15:39:01  -134.170605c -5.25  -3.34
iter:  16 15:40:45  -134.169627c -5.45  -3.50
iter:  17 15:42:15  -134.171630c -5.38  -3.62
iter:  18 15:43:43  -134.170025c -5.49  -3.49
iter:  19 15:45:16  -134.169363c -6.03  -3.68
iter:  20 15:47:10  -134.169269c -6.34  -3.90
iter:  21 15:48:57  -134.169341c -6.40  -3.99
iter:  22 15:50:35  -134.169143c -6.48  -4.00
iter:  23 15:52:21  -134.169161c -6.76  -4.12c
iter:  24 15:54:02  -134.169166c -7.07  -4.21c
iter:  25 15:55:31  -134.169122c -7.19  -4.18c
iter:  26 15:56:58  -134.169147c -7.09  -4.32c
iter:  27 15:58:25  -134.169204c -7.22  -4.38c
iter:  28 16:00:04  -134.169176c -7.39  -4.45c
iter:  29 16:01:37  -134.169222c -7.62c -4.54c

Converged after 29 iterations.

Dipole moment: (-153.324025, -1.292510, 0.063152) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -226.040690
Potential:      +26.148936
External:        +0.000000
XC:             +70.595770
Entropy (-ST):   -2.655170
Local:           -3.545652
--------------------------
Free energy:   -135.496807
Extrapolated:  -134.169222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.43825    1.50557
  0   352     -0.41303    1.40585
  0   353     -0.39044    1.30743
  0   354     -0.38192    1.26835

  1   351     -0.37193    1.22142
  1   352     -0.36128    1.17020
  1   353     -0.34700    1.10016
  1   354     -0.33615    1.04619


Fermi level: -0.32690

No gap

Forces in eV/Ang:
  0 Pd    0.04347   -0.05694    0.17757
  1 Pd    0.06987   -0.16469    0.10930
  2 Pd   -0.05498    0.00214   -0.09861
  3 Pd    0.05615   -0.09584   -0.10244
  4 Au   -0.02757    0.04197   -0.30207
  5 Pd   -0.07673   -0.06772   -0.29078
  6 Au   -0.20586    0.19888    0.05383
  7 Pd   -0.10337    0.02040    0.04827
  8 Au    0.10533   -0.02240    0.01606
  9 Pd    0.06001   -0.12558    0.01240
 10 Pd    0.07527    0.04751    0.04190
 11 Au   -0.02007    0.00695   -0.02271
 12 Pd   -0.04461   -0.02014    0.03158
 13 Pd    0.01174    0.00921    0.04041
 14 Pd   -0.01788   -0.09636    0.00749
 15 Au    0.10625   -0.05487   -0.00625
 16 Pd    0.06373   -0.00832   -0.10452
 17 Au    0.05348    0.05170    0.21005
 18 Pd    0.03613   -0.07040    0.14579
 19 Pd    0.14948   -0.02746    0.11450
 20 Au   -0.13373    0.08598    0.15841
 21 Pd   -0.03620    0.03705    0.01189
 22 Pd    0.01589    0.00527   -0.17224
 23 Pd   -0.21911   -0.09607   -0.15791
 24 Pd    0.16144   -0.07520    0.10397
 25 Pd    0.06145    0.00786    0.14759
 26 Pd   -0.01703    0.08120   -0.00228
 27 Pd   -0.03650    0.05896   -0.01409
 28 Pd   -0.00549    0.11441   -0.20689
 29 Au   -0.04538    0.02828   -0.31661
 30 Pd   -0.08237    0.08556    0.07741
 31 Pd   -0.12000    0.10826    0.08458
 32 Pd    0.03307   -0.08617   -0.03234
 33 Pd    0.11472   -0.00383    0.04057
 34 Au   -0.03237   -0.04281   -0.09794
 35 Pd   -0.05528   -0.00327   -0.07818
 36 Pd    0.04201    0.02485    0.02704
 37 Pd   -0.04976    0.01492   -0.01272
 38 Pd   -0.00426    0.01740    0.02228
 39 Pd    0.01757    0.03371    0.08195
 40 Pd    0.00172   -0.00881    0.20218
 41 Pd    0.03448   -0.02979   -0.03826
 42 Pd    0.01022   -0.00301    0.22854
 43 Pd    0.08236   -0.07735    0.16003
 44 Pd   -0.02107    0.09455   -0.03200
 45 Pd   -0.01564   -0.03735   -0.11216
 46 Pd    0.01337    0.10176   -0.22330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296223   -0.022015   10.083650    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097719    2.144726   10.042475    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570358    4.043751   10.798697    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803166    1.801146   10.790815    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.229449    3.657348   11.510467    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476366    1.442413   11.538148    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947550    3.301448   12.458194    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152425    1.072387   12.462639    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.716329    2.934468   13.253626    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875031    0.700620   13.276367    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.419778    2.549937   14.097673    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.615158    0.362393   14.109085    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074036    2.180287   14.922089    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300921   -0.001509   14.912870    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764784    1.817848   15.745388    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.582715    4.045696   15.755082    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506750    1.433322   16.579574    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.337496    3.684193   16.649966    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173619    1.079510   17.421956    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009024    3.304996   17.392000    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.863817    0.751044   18.261845    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693009    2.939601   18.200227    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597744    0.373187   18.933930    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.314942    2.529561   18.937935    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.922892    4.382890   10.037297    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688804    6.592098   10.080028    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166760    8.456839   10.824825    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.352563    6.261010   10.818876    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877289    8.095100   11.543486    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.063824    5.909156   11.483689    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559273    7.703128   12.447161    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784397    5.539794   12.443966    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.255340    7.328065   13.285064    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508610    5.161344   13.279142    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.963193    6.950273   14.113552    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152689    4.768575   14.133455    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690598    6.599327   14.916515    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.845699    4.402053   14.942845    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388236    6.266550   15.739770    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151258    8.432757   15.739178    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079934    5.851715   16.629807    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896278    8.035531   16.585163    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.754916    5.502706   17.445428    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587764    7.678638   17.429126    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481149    5.161797   18.179961    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271338    7.310180   18.144723    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983712    6.996973   18.913617    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:03:49  -139.127270  -1.65
iter:   2 16:05:19  -166.432579  -1.38  -1.91
iter:   3 16:07:00  -137.224055  -1.92  -1.53
iter:   4 16:08:34  -134.881534  -2.45  -2.11
iter:   5 16:10:27  -134.440611  -3.08  -2.40
iter:   6 16:11:58  -134.448645  -3.72  -2.64
iter:   7 16:13:37  -134.332611c -3.62  -2.63
iter:   8 16:15:17  -134.324377c -4.37  -2.88
iter:   9 16:17:15  -134.313631c -4.03  -2.95
iter:  10 16:18:48  -134.312860c -4.49  -3.14
iter:  11 16:20:26  -134.310638c -4.92  -3.24
iter:  12 16:22:16  -134.314102c -4.66  -3.37
iter:  13 16:23:49  -134.310166c -5.38  -3.33
iter:  14 16:25:22  -134.309651c -5.59  -3.56
iter:  15 16:27:02  -134.309301c -5.64  -3.65
iter:  16 16:28:41  -134.308978c -5.85  -3.82
iter:  17 16:30:14  -134.309050c -5.93  -3.90
iter:  18 16:31:47  -134.309065c -6.34  -4.04c
iter:  19 16:33:20  -134.309272c -6.48  -4.11c
iter:  20 16:34:52  -134.309013c -6.83  -3.92
iter:  21 16:36:21  -134.309038c -6.88  -4.19c
iter:  22 16:38:02  -134.308946c -6.76  -4.28c
iter:  23 16:39:36  -134.309009c -7.26  -4.39c
iter:  24 16:41:04  -134.308997c -7.39  -4.46c
iter:  25 16:42:36  -134.309020c -7.47c -4.57c

Converged after 25 iterations.

Dipole moment: (-152.393932, -1.074812, 0.061650) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -227.334029
Potential:      +27.024075
External:        +0.000000
XC:             +70.908712
Entropy (-ST):   -2.635486
Local:           -3.590035
--------------------------
Free energy:   -135.626763
Extrapolated:  -134.309020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.44563    1.48771
  0   352     -0.42379    1.40020
  0   353     -0.39707    1.28238
  0   354     -0.39302    1.26365

  1   351     -0.38555    1.22856
  1   352     -0.37113    1.15920
  1   353     -0.35733    1.09131
  1   354     -0.34861    1.04793


Fermi level: -0.33902

No gap

Forces in eV/Ang:
  0 Pd    0.01983   -0.01720   -0.02987
  1 Pd    0.05215   -0.03936    0.04254
  2 Pd   -0.00067   -0.02526    0.01384
  3 Pd   -0.01817    0.05837    0.03138
  4 Au   -0.02219    0.00699   -0.13424
  5 Pd   -0.04894    0.06539   -0.09676
  6 Au   -0.00570    0.03027    0.06555
  7 Pd   -0.01372    0.11232    0.11514
  8 Au   -0.05527    0.00731   -0.04650
  9 Pd    0.02975    0.08213   -0.02946
 10 Pd    0.00132    0.06360   -0.03655
 11 Au   -0.04610    0.01950   -0.07951
 12 Pd   -0.00979    0.03667    0.07006
 13 Pd   -0.01235   -0.01022    0.07828
 14 Pd    0.04460   -0.03102    0.00322
 15 Au    0.01309   -0.04583   -0.01386
 16 Pd    0.03428    0.01514   -0.23210
 17 Au    0.06958    0.02266    0.01434
 18 Pd    0.00606    0.00759    0.06446
 19 Pd    0.05799   -0.01996    0.05950
 20 Au   -0.02880    0.04976    0.07681
 21 Pd   -0.05442    0.01307   -0.03127
 22 Pd   -0.05873   -0.01986   -0.03257
 23 Pd   -0.10625   -0.02408    0.05449
 24 Pd    0.06406   -0.08722    0.05012
 25 Pd    0.01150    0.01549   -0.00901
 26 Pd    0.02447   -0.02266    0.01374
 27 Pd    0.02171   -0.02879    0.00745
 28 Pd   -0.04327   -0.00897   -0.05031
 29 Au   -0.00358    0.01138   -0.14088
 30 Pd   -0.05974    0.02615    0.19181
 31 Pd   -0.09320   -0.02780    0.14836
 32 Pd    0.06873   -0.02369   -0.03789
 33 Pd   -0.01833   -0.06933   -0.03624
 34 Au   -0.04152   -0.03708   -0.05952
 35 Pd    0.00210    0.00319   -0.03328
 36 Pd   -0.02934   -0.02422    0.08718
 37 Pd    0.04810   -0.00570    0.03359
 38 Pd    0.02005   -0.07348   -0.02790
 39 Pd    0.10315   -0.01353    0.03503
 40 Pd    0.01220   -0.05986   -0.09479
 41 Pd    0.00248    0.02959   -0.20802
 42 Pd    0.09594   -0.04691    0.04085
 43 Pd   -0.01299   -0.00039    0.04941
 44 Pd   -0.02464   -0.01266    0.03562
 45 Pd    0.02734    0.00687    0.06021
 46 Pd   -0.02280    0.09477    0.09181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301084   -0.027540   10.092503    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107638    2.131095   10.054255    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567338    4.042196   10.796351    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803088    1.803049   10.789630    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.220510    3.658113   11.474670    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468103    1.446511   11.510181    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.940404    3.308887   12.467021    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146070    1.083245   12.477849    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.714372    2.935297   13.245600    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877357    0.704744   13.272894    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.425332    2.556710   14.094065    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.612303    0.364407   14.100479    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071864    2.182296   14.931725    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301890   -0.002754   14.922609    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766686    1.810844   15.746994    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.585502    4.040904   15.755486    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514343    1.431352   16.552561    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.353175    3.690036   16.665969    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174421    1.076992   17.437566    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.022552    3.302911   17.403103    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.854511    0.760558   18.281468    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686109    2.942719   18.197377    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592020    0.371642   18.918127    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.290691    2.521015   18.933325    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.939189    4.369468   10.049317    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693759    6.593668   10.090476    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168099    8.458726   10.827055    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.351096    6.262096   10.819476    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872657    8.099735   11.523154    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.061237    5.916203   11.443829    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550126    7.708629   12.470371    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772860    5.543155   12.461700    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.261315    7.323652   13.280789    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510941    5.156429   13.275645    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.956454    6.943708   14.106574    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.149093    4.769449   14.132220    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690499    6.597213   14.927510    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847769    4.402157   14.949664    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391138    6.262162   15.737245    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160929    8.432222   15.745193    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081869    5.843071   16.630247    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899984    8.035643   16.562816    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765089    5.497684   17.462248    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590277    7.675398   17.443972    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477306    5.165448   18.182144    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273291    7.308271   18.144531    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.982324    7.014034   18.909650    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:44:49  -134.833766  -2.29
iter:   2 16:46:15  -139.900380  -2.36  -2.41
iter:   3 16:47:44  -134.615339  -2.71  -1.93
iter:   4 16:49:19  -134.375301  -3.43  -2.57
iter:   5 16:50:46  -134.374643c -4.02  -3.05
iter:   6 16:52:14  -134.366129c -4.58  -3.05
iter:   7 16:54:04  -134.363048c -4.78  -3.19
iter:   8 16:55:34  -134.360913c -4.72  -3.32
iter:   9 16:57:03  -134.360764c -5.18  -3.53
iter:  10 16:58:32  -134.360170c -5.43  -3.61
iter:  11 17:00:00  -134.360139c -5.60  -3.62
iter:  12 17:01:26  -134.359765c -5.70  -3.80
iter:  13 17:02:59  -134.360164c -6.01  -3.90
iter:  14 17:04:33  -134.359668c -6.35  -3.85
iter:  15 17:06:11  -134.359720c -6.45  -4.08c
iter:  16 17:07:42  -134.359626c -6.57  -4.21c
iter:  17 17:09:12  -134.359706c -6.63  -4.26c
iter:  18 17:10:44  -134.359656c -7.18  -4.41c
iter:  19 17:12:14  -134.359702c -7.32  -4.48c
iter:  20 17:13:51  -134.359668c -7.46c -4.46c

Converged after 20 iterations.

Dipole moment: (-151.869758, -0.352547, 0.062478) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.134239
Potential:      +28.444741
External:        +0.000000
XC:             +71.218172
Entropy (-ST):   -2.625556
Local:           -3.575563
--------------------------
Free energy:   -135.672446
Extrapolated:  -134.359668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.45326    1.47957
  0   352     -0.43247    1.39566
  0   353     -0.40624    1.27968
  0   354     -0.40146    1.25751

  1   351     -0.39557    1.22978
  1   352     -0.38219    1.16554
  1   353     -0.36562    1.08402
  1   354     -0.35894    1.05081


Fermi level: -0.34877

No gap

Forces in eV/Ang:
  0 Pd    0.00787   -0.00119   -0.01008
  1 Pd    0.02221    0.01189    0.01075
  2 Pd    0.00853    0.01507    0.00720
  3 Pd   -0.02818    0.04346    0.01914
  4 Au    0.05644   -0.00477   -0.05465
  5 Pd   -0.00062    0.03162   -0.02636
  6 Au   -0.03228    0.03455    0.03896
  7 Pd   -0.00272    0.05233    0.05241
  8 Au   -0.03968    0.00635    0.00785
  9 Pd   -0.00111    0.06817   -0.00496
 10 Pd   -0.03724    0.05954   -0.06359
 11 Au   -0.04855    0.02682   -0.12605
 12 Pd    0.02078    0.02786    0.08209
 13 Pd    0.02533   -0.02309    0.06081
 14 Pd    0.03433    0.00868   -0.00499
 15 Au    0.02944   -0.03748   -0.02868
 16 Pd    0.03106    0.04391   -0.08878
 17 Au   -0.02067   -0.03736    0.00888
 18 Pd   -0.02281    0.02888    0.03187
 19 Pd    0.00551    0.00299    0.03363
 20 Au    0.01208    0.01503    0.02954
 21 Pd   -0.01509   -0.02536   -0.02428
 22 Pd   -0.06260   -0.00528   -0.04450
 23 Pd   -0.05417   -0.00995    0.03669
 24 Pd    0.00503   -0.04390    0.01679
 25 Pd   -0.00576   -0.00198    0.00858
 26 Pd    0.00092   -0.02009    0.00912
 27 Pd   -0.00505   -0.01945    0.00969
 28 Pd   -0.01511   -0.03463    0.00416
 29 Au    0.03673   -0.06642   -0.06395
 30 Pd    0.00281   -0.00196    0.07524
 31 Pd   -0.04194   -0.02785    0.05699
 32 Pd    0.02817    0.02409   -0.02255
 33 Pd   -0.04465   -0.04785   -0.03661
 34 Au   -0.03180    0.00475   -0.07944
 35 Pd    0.01719   -0.02011   -0.06410
 36 Pd   -0.02597   -0.03068    0.07418
 37 Pd    0.04679   -0.02976    0.04952
 38 Pd    0.00976   -0.05114   -0.01047
 39 Pd    0.05279   -0.01360    0.01241
 40 Pd    0.07368    0.00670   -0.06915
 41 Pd   -0.02524   -0.00685   -0.07408
 42 Pd    0.01795    0.02222    0.00705
 43 Pd   -0.02643    0.02641    0.01113
 44 Pd    0.01196   -0.05238    0.03651
 45 Pd    0.03371   -0.00046    0.06118
 46 Pd    0.00010    0.05086    0.04522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305350   -0.031450   10.100241    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116647    2.123717   10.063581    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566196    4.044838   10.794780    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799462    1.808340   10.789936    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.223153    3.657486   11.443012    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463888    1.451333   11.487710    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.929620    3.318771   12.476967    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141059    1.094303   12.492563    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709429    2.936657   13.242606    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877243    0.714597   13.270817    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.423990    2.568300   14.082736    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.604827    0.369311   14.077409    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074016    2.186345   14.949157    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307613   -0.006988   14.936144    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771186    1.808177   15.747397    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.591699    4.033559   15.752080    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523852    1.435785   16.528910    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.359304    3.687642   16.680302    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170972    1.079112   17.452271    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031523    3.302856   17.414459    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.850287    0.768154   18.298569    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681015    2.940479   18.192837    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580420    0.370646   18.899254    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.267457    2.513512   18.932094    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.950142    4.356034   10.059371    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696380    6.593754   10.101419    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167941    8.458393   10.829664    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.347686    6.261586   10.821147    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868810    8.098556   11.509331    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.065218    5.910932   11.407487    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546371    7.711378   12.491030    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761904    5.543138   12.477233    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.266813    7.325310   13.275776    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506669    5.148656   13.268776    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.947972    6.941054   14.091431    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148668    4.766773   14.122990    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687948    6.591820   14.943802    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854293    4.397745   14.961695    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394056    6.254536   15.734999    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171586    8.430313   15.750180    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094777    5.840236   16.624929    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898959    8.032836   16.544044    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771012    5.499771   17.475303    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588861    7.676993   17.455547    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477417    5.160788   18.187843    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278818    7.306146   18.150751    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.982506    7.031306   18.908176    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:16:30  -134.785302  -2.29
iter:   2 17:18:09  -136.547228  -2.58  -2.46
iter:   3 17:19:53  -134.903059  -2.86  -2.12
iter:   4 17:21:19  -134.402546  -3.60  -2.40
iter:   5 17:22:48  -134.396152  -4.13  -3.03
iter:   6 17:24:32  -134.389595c -4.65  -3.10
iter:   7 17:26:27  -134.387697c -4.75  -3.20
iter:   8 17:28:13  -134.385954c -4.70  -3.32
iter:   9 17:29:58  -134.386162c -5.21  -3.52
iter:  10 17:31:53  -134.385808c -5.44  -3.57
iter:  11 17:33:24  -134.384936c -5.41  -3.56
iter:  12 17:34:54  -134.384736c -5.68  -3.85
iter:  13 17:36:25  -134.384808c -6.13  -3.89
iter:  14 17:37:55  -134.384699c -6.27  -4.02c
iter:  15 17:39:25  -134.384680c -6.32  -4.12c
iter:  16 17:40:54  -134.384763c -6.61  -4.22c
iter:  17 17:42:23  -134.384641c -6.87  -4.19c
iter:  18 17:43:55  -134.384646c -7.02  -4.26c
iter:  19 17:45:26  -134.384662c -7.21  -4.38c
iter:  20 17:46:56  -134.384594c -7.23  -4.44c
iter:  21 17:48:30  -134.384651c -7.46c -4.50c

Converged after 21 iterations.

Dipole moment: (-151.511982, 0.448311, 0.063038) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.223398
Potential:      +29.288951
External:        +0.000000
XC:             +71.424111
Entropy (-ST):   -2.618290
Local:           -3.565170
--------------------------
Free energy:   -135.693796
Extrapolated:  -134.384651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.45926    1.47343
  0   352     -0.43866    1.38971
  0   353     -0.41491    1.28464
  0   354     -0.40717    1.24870

  1   351     -0.40291    1.22861
  1   352     -0.38954    1.16436
  1   353     -0.37256    1.08076
  1   354     -0.36676    1.05193


Fermi level: -0.35637

No gap

Forces in eV/Ang:
  0 Pd   -0.00612    0.00591    0.02677
  1 Pd   -0.00466    0.02411   -0.01153
  2 Pd    0.03068    0.02029    0.01581
  3 Pd   -0.00959   -0.00278    0.02250
  4 Au    0.03416    0.00085    0.00962
  5 Pd    0.03242   -0.00079    0.02931
  6 Au   -0.00803   -0.00647    0.02631
  7 Pd    0.00480   -0.01415    0.00575
  8 Au   -0.03519    0.02289   -0.00459
  9 Pd   -0.05043    0.03088    0.01435
 10 Pd   -0.00409   -0.00299   -0.05003
 11 Au    0.01890   -0.01315   -0.03025
 12 Pd   -0.00985    0.00151    0.03364
 13 Pd   -0.00213    0.00359    0.00489
 14 Pd    0.02680   -0.00753    0.00661
 15 Au    0.03424    0.01232    0.00713
 16 Pd   -0.00879   -0.01356   -0.00996
 17 Au   -0.01602    0.00987   -0.03659
 18 Pd   -0.00306   -0.00790    0.01120
 19 Pd   -0.04327    0.01885    0.01871
 20 Au   -0.01626   -0.00785   -0.02967
 21 Pd    0.01089   -0.01108   -0.02191
 22 Pd   -0.02637    0.01174   -0.03935
 23 Pd   -0.00256   -0.00835    0.03732
 24 Pd   -0.02394    0.00143   -0.02561
 25 Pd   -0.01710   -0.00051    0.02747
 26 Pd   -0.01367   -0.03420    0.02019
 27 Pd    0.00632   -0.00189    0.02265
 28 Pd    0.00421   -0.02731    0.03156
 29 Au    0.00572   -0.03442    0.00059
 30 Pd    0.04678   -0.02993   -0.02061
 31 Pd    0.02672   -0.01133   -0.01362
 32 Pd   -0.02739    0.00947   -0.00272
 33 Pd   -0.01089    0.02561   -0.01436
 34 Au   -0.00243    0.01313   -0.05004
 35 Pd   -0.00830    0.00176   -0.01302
 36 Pd   -0.01443    0.01355    0.00100
 37 Pd    0.00630    0.00482    0.01664
 38 Pd    0.03170   -0.02491    0.00988
 39 Pd   -0.00854   -0.01483    0.00807
 40 Pd    0.01018    0.01494   -0.05172
 41 Pd   -0.01001    0.01931   -0.01894
 42 Pd    0.00728    0.03372   -0.00903
 43 Pd    0.00804    0.01328   -0.01907
 44 Pd    0.01813   -0.02724    0.00452
 45 Pd    0.01227   -0.00736    0.00264
 46 Pd    0.00607   -0.00650    0.01246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304999   -0.031038   10.102898    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116880    2.125888   10.062938    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569418    4.046945   10.796477    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798077    1.808858   10.792595    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.227225    3.657635   11.442070    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466805    1.452002   11.489412    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.928072    3.319017   12.480710    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141296    1.094293   12.494662    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705043    2.939131   13.241938    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872294    0.719037   13.272065    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.423215    2.569228   14.076577    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.605841    0.368412   14.072158    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073104    2.187076   14.954170    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307608   -0.006945   14.937989    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774693    1.807146   15.748052    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.595869    4.033980   15.752360    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523626    1.435015   16.525011    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.357913    3.688446   16.676939    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170482    1.078597   17.454449    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.027687    3.304668   17.417382    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.848360    0.767980   18.296554    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681531    2.939164   18.190060    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576534    0.371668   18.894204    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.265526    2.512238   18.936621    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.948360    4.354947   10.057382    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694686    6.593800   10.104476    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166684    8.454533   10.831963    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.348406    6.261020   10.823652    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868753    8.095383   11.512078    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.066168    5.906644   11.405448    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550735    7.708544   12.491251    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763340    5.541559   12.477673    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264848    7.326288   13.274905    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505029    5.150235   13.266651    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.947009    6.942163   14.084698    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.147960    4.766730   14.120491    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685975    6.592730   14.945442    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855789    4.397872   14.964212    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.397604    6.250814   15.735737    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172097    8.428558   15.751534    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096799    5.841447   16.618301    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897666    8.034948   16.539650    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772683    5.503207   17.475020    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589398    7.678584   17.454238    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479246    5.157357   18.188961    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280672    7.305381   18.152047    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.982991    7.032024   18.910400    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:50:43  -134.407790  -3.42
iter:   2 17:52:18  -134.438821  -3.91  -3.05
iter:   3 17:54:09  -134.463167c -4.18  -2.91
iter:   4 17:56:02  -134.390027c -4.64  -2.81
iter:   5 17:57:33  -134.389576c -5.35  -3.55
iter:   6 17:59:03  -134.389278c -5.48  -3.69
iter:   7 18:00:40  -134.389166c -5.77  -3.83
iter:   8 18:02:15  -134.389236c -6.07  -3.95
iter:   9 18:03:52  -134.389442c -6.22  -4.04c
iter:  10 18:05:22  -134.389144c -6.49  -3.93
iter:  11 18:06:53  -134.389321c -6.60  -4.11c
iter:  12 18:08:26  -134.389237c -6.76  -4.26c
iter:  13 18:10:05  -134.389238c -7.20  -4.38c
iter:  14 18:11:47  -134.389228c -7.35  -4.49c
iter:  15 18:13:28  -134.389203c -7.42c -4.64c

Converged after 15 iterations.

Dipole moment: (-151.608900, 0.508147, 0.061324) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.924593
Potential:      +29.033183
External:        +0.000000
XC:             +71.374956
Entropy (-ST):   -2.618443
Local:           -3.563528
--------------------------
Free energy:   -135.698424
Extrapolated:  -134.389203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.45964    1.47441
  0   352     -0.43855    1.38871
  0   353     -0.41498    1.28438
  0   354     -0.40696    1.24711

  1   351     -0.40233    1.22525
  1   352     -0.38944    1.16327
  1   353     -0.37273    1.08099
  1   354     -0.36669    1.05094


Fermi level: -0.35649

No gap

Forces in eV/Ang:
  0 Pd   -0.00460    0.00743    0.01151
  1 Pd    0.00608    0.00185    0.00273
  2 Pd    0.01210   -0.00116    0.00626
  3 Pd   -0.00016   -0.01187    0.02550
  4 Au    0.01042   -0.00197    0.00518
  5 Pd    0.00398    0.00715    0.01705
  6 Au    0.00066   -0.00552    0.00640
  7 Pd    0.01046   -0.00479    0.00072
  8 Au   -0.00580    0.00310    0.01237
  9 Pd   -0.02293    0.01214    0.02088
 10 Pd   -0.01318    0.00005   -0.03239
 11 Au    0.00480    0.00658   -0.01911
 12 Pd   -0.00182   -0.00156    0.03166
 13 Pd    0.00482   -0.00302    0.00643
 14 Pd    0.00621    0.01073    0.00014
 15 Au    0.00142    0.01152   -0.00828
 16 Pd    0.00603    0.00132    0.00268
 17 Au   -0.01172   -0.01618   -0.00300
 18 Pd   -0.01432    0.00299    0.01416
 19 Pd   -0.01337    0.01644    0.01821
 20 Au   -0.01119   -0.00135   -0.01834
 21 Pd   -0.00890    0.00046   -0.01961
 22 Pd   -0.02057    0.00731   -0.02430
 23 Pd    0.00328   -0.00955    0.00455
 24 Pd   -0.00260   -0.00955   -0.00676
 25 Pd   -0.01209    0.00113    0.01095
 26 Pd    0.00090   -0.00725    0.01344
 27 Pd    0.00783   -0.00486   -0.00280
 28 Pd   -0.00646    0.00016    0.01383
 29 Au    0.00538   -0.01458    0.00033
 30 Pd    0.01626   -0.01187   -0.00413
 31 Pd    0.00879   -0.01298   -0.00851
 32 Pd   -0.00582    0.00220    0.01824
 33 Pd   -0.00299    0.00194    0.01233
 34 Au   -0.00452    0.00889   -0.02743
 35 Pd   -0.00298    0.00509   -0.01183
 36 Pd    0.00226   -0.00139   -0.00031
 37 Pd    0.00962    0.00380    0.02329
 38 Pd    0.00575    0.00688    0.00723
 39 Pd   -0.00909   -0.00439   -0.00117
 40 Pd    0.01982    0.02128   -0.01984
 41 Pd   -0.01617    0.00028   -0.00680
 42 Pd    0.00319    0.01690   -0.00363
 43 Pd    0.01374   -0.00456   -0.00732
 44 Pd    0.00870   -0.00716    0.00935
 45 Pd    0.00758   -0.01112    0.00095
 46 Pd    0.00653   -0.00568   -0.01032

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.951    36.950   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    165.163   165.163   1.2% |
Hamiltonian:                                23.380     0.104   0.0% |
 Atomic:                                     4.897     3.924   0.0% |
  XC Correction:                             0.973     0.973   0.0% |
 Calculate atomic Hamiltonians:             12.578    12.578   0.1% |
 Communicate:                                0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 5.715     5.715   0.0% |
LCAO initialization:                       140.980     0.413   0.0% |
 LCAO eigensolver:                           8.310     0.002   0.0% |
  Calculate projections:                     0.094     0.094   0.0% |
  DenseAtomicCorrection:                     0.084     0.084   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.870     0.870   0.0% |
  Potential matrix:                          7.203     7.203   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                             130.375   130.375   0.9% |
 Set positions (LCAO WFS):                   1.882     0.435   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.992     0.992   0.0% |
  ST tci:                                    0.361     0.361   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.696     0.696   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               13687.625   663.020   4.7% |-|
 Davidson:                               11543.620  2379.452  16.9% |------|
  Apply H:                                1021.846  1005.316   7.1% |--|
   HMM T:                                   16.531    16.531   0.1% |
  Subspace diag:                          1959.242     0.039   0.0% |
   calc_h_matrix:                         1381.631   341.228   2.4% ||
    Apply H:                              1040.403  1022.140   7.2% |--|
     HMM T:                                 18.263    18.263   0.1% |
   diagonalize:                             36.114    36.114   0.3% |
   rotate_psi:                             541.457   541.457   3.8% |-|
  calc. matrices:                         4200.056  2227.830  15.8% |-----|
   Apply H:                               1972.226  1939.871  13.7% |----|
    HMM T:                                  32.356    32.356   0.2% |
  diagonalize:                             884.870   884.870   6.3% |--|
  rotate_psi:                             1098.153  1098.153   7.8% |--|
 Density:                                  914.009     0.008   0.0% |
  Atomic density matrices:                   4.657     4.657   0.0% |
  Mix:                                     329.669   329.669   2.3% ||
  Multipole moments:                         0.148     0.148   0.0% |
  Pseudo density:                          579.527   579.520   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              524.539     2.630   0.0% |
  Atomic:                                   90.346    67.467   0.5% |
   XC Correction:                           22.878    22.878   0.2% |
  Calculate atomic Hamiltonians:           295.837   295.837   2.1% ||
  Communicate:                               1.153     1.153   0.0% |
  Poisson:                                   1.506     1.506   0.0% |
  XC 3D grid:                              133.067   133.067   0.9% |
 Orthonormalize:                            42.437     0.003   0.0% |
  calc_s_matrix:                             7.046     7.046   0.0% |
  inverse-cholesky:                          0.544     0.544   0.0% |
  projections:                              23.386    23.386   0.2% |
  rotate_psi_s:                             11.458    11.458   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      59.253    59.253   0.4% |
-------------------------------------------------------------------
Total:                                             14114.097 100.0%

Memory usage: 1.33 GiB
Date: Wed Mar 22 18:13:57 2023
