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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 13:39:35 2023
Arch:   x86_64
Pid:    62980
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: -10381091.531122

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: 224.75 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Au     Au                   
        Pd             Au             Pd          
                PPd            PPd                
          Au             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Au                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 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 Au     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 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 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 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 13:43:33  -178.060842
iter:   2 13:44:42  -169.033022  -1.29  -1.20
iter:   3 13:46:10  -180.966279  -1.46  -1.26
iter:   4 13:47:47  -159.879022  -1.45  -1.22
iter:   5 13:49:02  -148.178243  -0.70  -1.32
iter:   6 13:50:00  -143.554412  -1.58  -1.66
iter:   7 13:51:04  -140.724435  -2.16  -1.79
iter:   8 13:52:08  -140.318197  -1.89  -1.84
iter:   9 13:53:19  -138.402783  -2.60  -1.91
iter:  10 13:54:27  -137.975284  -2.54  -1.99
iter:  11 13:55:40  -137.791316  -2.81  -2.07
iter:  12 13:56:47  -137.629822c -3.10  -2.16
iter:  13 13:57:44  -137.890684c -3.14  -2.24
iter:  14 13:58:52  -137.688621c -3.12  -2.26
iter:  15 14:00:00  -137.586146c -3.38  -2.40
iter:  16 14:01:14  -137.454316c -3.62  -2.41
iter:  17 14:02:16  -137.363479c -3.71  -2.61
iter:  18 14:03:19  -137.342020c -3.87  -2.76
iter:  19 14:04:30  -137.360339c -4.15  -2.96
iter:  20 14:05:57  -137.336580c -4.21  -2.92
iter:  21 14:07:25  -137.336507c -4.77  -3.07
iter:  22 14:08:44  -137.331821c -4.65  -3.18
iter:  23 14:09:56  -137.329536c -4.94  -3.25
iter:  24 14:11:19  -137.329451c -5.25  -3.38
iter:  25 14:12:53  -137.330027c -5.74  -3.50
iter:  26 14:14:08  -137.329057c -6.04  -3.60
iter:  27 14:15:44  -137.329919c -5.45  -3.62
iter:  28 14:17:19  -137.329224c -6.34  -3.77
iter:  29 14:18:54  -137.329496c -6.14  -3.88
iter:  30 14:20:09  -137.329590c -6.18  -3.93
iter:  31 14:21:29  -137.329283c -6.44  -4.07c
iter:  32 14:22:54  -137.328974c -6.81  -4.32c
iter:  33 14:24:15  -137.329269c -7.33  -4.32c
iter:  34 14:25:39  -137.328919c -6.70  -4.36c
iter:  35 14:26:51  -137.328938c -7.50c -4.55c

Converged after 35 iterations.

Dipole moment: (-157.182022, -0.055109, 0.088511) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -225.225055
Potential:      +23.368639
External:        +0.000000
XC:             +69.299366
Entropy (-ST):   -2.642431
Local:           -3.450672
--------------------------
Free energy:   -138.650154
Extrapolated:  -137.328938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39163    1.49686
  0   358     -0.37591    1.43536
  0   359     -0.35626    1.35246
  0   360     -0.33445    1.25355

  1   357     -0.32717    1.21918
  1   358     -0.31260    1.14887
  1   359     -0.29659    1.06979
  1   360     -0.27592    0.96659


Fermi level: -0.28261

No gap

Forces in eV/Ang:
  0 Pd   -0.02984   -0.10281    0.43447
  1 Au   -0.10147   -0.11756   -0.06684
  2 Pd    0.14053   -0.01363    0.16624
  3 Pd    0.22764   -0.18173    0.19881
  4 Pd   -0.24076    0.03291   -0.28978
  5 Pd   -0.08368    0.01842   -0.19222
  6 Pd    0.01557   -0.01933    0.13021
  7 Pd   -0.18009    0.07972    0.01338
  8 Pd    0.13203    0.00062   -0.10820
  9 Pd    0.14445    0.01741   -0.12450
 10 Pd   -0.09240   -0.14274    0.04486
 11 Pd    0.13123   -0.10975   -0.01775
 12 Pd   -0.12689   -0.11397   -0.42218
 13 Pd   -0.27091    0.19029   -0.21788
 14 Au    0.14974   -0.09154   -0.15441
 15 Pd   -0.03249    0.04112   -0.02845
 16 Pd    0.05948   -0.03540    0.05623
 17 Pd   -0.25796   -0.26459    0.16956
 18 Au   -0.20387    0.00481    0.59410
 19 Au    0.11815    0.03113    0.85509
 20 Pd    0.27028   -0.11052    0.17992
 21 Pd    0.23378    0.01511    0.04676
 22 Pd   -0.11816    0.04166   -0.45121
 23 Pd   -0.21078    0.13911   -0.34841
 24 Au    0.09485    0.11165   -0.04695
 25 Pd    0.10705    0.03323    0.46651
 26 Pd    0.07927   -0.06745    0.04229
 27 Pd   -0.11438   -0.02253   -0.01171
 28 Pd   -0.01279    0.07426   -0.21959
 29 Pd    0.02053    0.14055   -0.39075
 30 Pd   -0.21812    0.04728   -0.15179
 31 Pd    0.05306    0.15101    0.06426
 32 Au    0.02667    0.28986   -0.30965
 33 Pd   -0.30668   -0.22481   -0.19441
 34 Pd    0.35977    0.16184   -0.05005
 35 Au    0.14114   -0.43358   -0.26041
 36 Pd   -0.16708    0.03940   -0.13126
 37 Pd    0.29476    0.11962   -0.34357
 38 Au   -0.60945   -0.05804    0.04139
 39 Pd    0.14143    0.23782   -0.17918
 40 Au    0.49876    0.06120    0.20279
 41 Pd    0.24407   -0.07314    0.09619
 42 Pd    0.30814    0.09378    0.30087
 43 Pd   -0.32254   -0.03986    0.27935
 44 Pd   -0.13474   -0.21499    0.02875
 45 Au   -0.08752    0.10847    0.77625
 46 Pd   -0.18323   -0.01829   -0.15920
 47 Pd    0.12011    0.16875   -0.28214

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.277902   -0.010281   10.043447    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.065925    2.186889    9.993316    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602160    4.029486   10.836011    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815685    1.814031   10.839268    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256810    3.667699   11.609795    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477332    1.467605   11.619551    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975222    3.296035   12.471181    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160470    1.107294   12.459498    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703717    2.931588   13.266727    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909773    0.734622   13.265097    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374052    2.550812   14.101419    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601230    0.355466   14.095158    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063383    2.187248   14.874102    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253795    0.019029   14.894531    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807894    1.823050   15.720265    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584858    4.034961   15.732861    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491648    1.462224   16.560716    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.255090    3.637949   16.572049    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.158092    1.099803   17.433889    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985480    3.301080   17.459989    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922355    0.721830   18.211858    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713892    2.933038   18.198543    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576291    0.370607   18.968132    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362214    2.578997   18.978412    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880743    4.408455    9.995305    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677150    6.599258   10.046651    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186406    8.421394   10.823616    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371855    6.227242   10.818216    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869979    8.069124   11.616814    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078125    5.877109   11.599698    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542225    7.699986   12.442981    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774157    5.511714   12.464586    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.283553    7.357803   13.246582    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.455032    5.107690   13.258106    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.009642    6.978560   14.091928    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.192593    4.720373   14.070892    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649736    6.599875   14.903194    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900734    4.409252   14.881962    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.322348    6.223690   15.739845    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.192622    8.451922   15.717788    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.125949    5.869173   16.575372    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895665    8.054385   16.564712    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799665    5.505991   17.404566    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.531783    7.691271   17.402415    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472226    5.108673   18.196741    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.272134    7.339663   18.271492    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.160156    4.761902   18.997333    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.985677    6.979250   18.985039    ( 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 14:29:16  -147.953523  -1.25
iter:   2 14:30:45  -183.002055  -1.20  -1.78
iter:   3 14:32:10  -141.987516  -1.80  -1.43
iter:   4 14:33:27  -138.572364  -2.18  -2.00
iter:   5 14:34:50  -138.014025  -2.85  -2.26
iter:   6 14:36:03  -138.087263  -2.73  -2.43
iter:   7 14:37:21  -138.056845c -3.31  -2.42
iter:   8 14:38:55  -137.754066c -3.55  -2.41
iter:   9 14:40:23  -137.735744c -3.86  -2.75
iter:  10 14:42:20  -137.723476c -4.04  -2.81
iter:  11 14:43:47  -137.718438c -4.67  -2.95
iter:  12 14:44:58  -137.713037c -4.42  -3.03
iter:  13 14:46:07  -137.712106c -4.45  -3.20
iter:  14 14:47:17  -137.713913c -5.01  -3.31
iter:  15 14:48:35  -137.713591c -5.17  -3.39
iter:  16 14:50:20  -137.712880c -5.21  -3.32
iter:  17 14:51:54  -137.710796c -5.29  -3.56
iter:  18 14:53:20  -137.710969c -5.63  -3.66
iter:  19 14:54:38  -137.710648c -6.01  -3.79
iter:  20 14:55:48  -137.711226c -6.14  -3.87
iter:  21 14:57:05  -137.710260c -6.28  -3.84
iter:  22 14:58:14  -137.710940c -6.35  -3.89
iter:  23 14:59:23  -137.710569c -6.73  -3.98
iter:  24 15:00:40  -137.710659c -6.83  -4.16c
iter:  25 15:01:59  -137.710500c -6.85  -4.18c
iter:  26 15:03:13  -137.710585c -7.03  -4.37c
iter:  27 15:04:25  -137.710299c -6.97  -4.38c
iter:  28 15:05:34  -137.710529c -7.57c -4.45c

Converged after 28 iterations.

Dipole moment: (-158.079365, -0.577767, 0.077752) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -234.932077
Potential:      +31.716181
External:        +0.000000
XC:             +70.265528
Entropy (-ST):   -2.640881
Local:           -3.439721
--------------------------
Free energy:   -139.030969
Extrapolated:  -137.710529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39678    1.48898
  0   358     -0.38130    1.42789
  0   359     -0.36308    1.35066
  0   360     -0.33904    1.24117

  1   357     -0.33443    1.21935
  1   358     -0.31625    1.13131
  1   359     -0.30178    1.05963
  1   360     -0.28205    0.96108


Fermi level: -0.28984

No gap

Forces in eV/Ang:
  0 Pd    0.00884   -0.05318    0.24472
  1 Au    0.03866   -0.03818    0.03720
  2 Pd   -0.00871   -0.04171   -0.01258
  3 Pd    0.03455   -0.01129    0.03100
  4 Pd   -0.06986    0.00865   -0.22194
  5 Pd   -0.04244    0.02147   -0.13368
  6 Pd    0.07295   -0.01547   -0.20211
  7 Pd   -0.10917    0.12043   -0.07466
  8 Pd    0.05098   -0.06756   -0.04472
  9 Pd    0.12199    0.03398   -0.09429
 10 Pd   -0.12314   -0.01679   -0.02396
 11 Pd    0.03168   -0.00098   -0.06513
 12 Pd    0.03398   -0.07263    0.14672
 13 Pd   -0.04105   -0.00565    0.04957
 14 Au   -0.05569    0.10012    0.03086
 15 Pd   -0.09389   -0.07047   -0.04382
 16 Pd    0.00596   -0.06419   -0.09018
 17 Pd    0.11393    0.01912   -0.11433
 18 Au    0.11335   -0.13030    0.24609
 19 Au    0.13174   -0.10335    0.29356
 20 Pd    0.05545   -0.01517    0.00384
 21 Pd    0.04273   -0.00028   -0.02848
 22 Pd   -0.03676    0.05798   -0.18092
 23 Pd   -0.17146    0.08691   -0.04666
 24 Au    0.07645   -0.04949    0.05649
 25 Pd    0.04168   -0.01217    0.23233
 26 Pd    0.06010    0.03295   -0.08076
 27 Pd   -0.01791   -0.03356   -0.00732
 28 Pd   -0.03365    0.03393   -0.18001
 29 Pd    0.00462    0.03797   -0.20209
 30 Pd   -0.07507    0.02896    0.05904
 31 Pd   -0.08107    0.04161   -0.05800
 32 Au   -0.00363   -0.14839    0.11093
 33 Pd    0.02605   -0.00133   -0.00467
 34 Pd   -0.03400    0.02395   -0.06388
 35 Au   -0.10346    0.19846    0.05929
 36 Pd   -0.04217    0.04791   -0.03410
 37 Pd    0.07526   -0.05446    0.04779
 38 Au    0.15478    0.11530   -0.00912
 39 Pd   -0.12197   -0.05919    0.07787
 40 Au   -0.11131   -0.04699   -0.18008
 41 Pd    0.10603    0.01982   -0.10459
 42 Pd    0.20822   -0.05275    0.17793
 43 Pd    0.00729   -0.04407    0.19026
 44 Pd   -0.03572    0.01132    0.07113
 45 Au   -0.11117    0.02358    0.22189
 46 Pd   -0.18055    0.04857   -0.09175
 47 Pd    0.09433    0.09149   -0.06649

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278225   -0.018955   10.082441    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.068034    2.179621    9.996079    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604487    4.024279   10.838497    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825150    1.808382   10.847631    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242899    3.669495   11.576913    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470371    1.470557   11.599324    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.984132    3.293764   12.450622    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143402    1.123291   12.451076    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712828    2.923695   13.258915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.927493    0.739015   13.251094    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357437    2.545448   14.099683    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608064    0.352737   14.087111    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064339    2.176031   14.881224    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.242538    0.022899   14.895146    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804941    1.832591   15.720201    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573093    4.027691   15.727054    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493762    1.453867   16.551498    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.262284    3.633887   16.562702    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.166506    1.084664   17.476845    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.003717    3.289723   17.514716    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.935282    0.717422   18.216592    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724461    2.933366   18.196322    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569174    0.378386   18.936208    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337123    2.592484   18.964653    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.891951    4.405320   10.000800    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684579    6.598625   10.084958    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.195329    8.423646   10.815169    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367035    6.222776   10.817080    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865735    8.074864   11.590512    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079154    5.884901   11.566735    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528243    7.704502   12.446277    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765930    5.520181   12.459327    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.283763    7.347335   13.252194    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.450779    5.102182   13.252929    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.014230    6.985217   14.083259    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.183843    4.733281   14.071632    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.640820    6.606422   14.896076    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.916563    4.405725   14.879376    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.325954    6.235805   15.739763    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181712    8.450656   15.722637    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.124795    5.865130   16.559119    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913889    8.054963   16.554759    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.831378    5.502049   17.432560    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.524956    7.685163   17.431340    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464837    5.104879   18.205753    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.257037    7.345006   18.315952    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.134656    4.767152   18.982801    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.999579    6.993979   18.970536    ( 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 15:07:24  -141.620668  -1.79
iter:   2 15:08:44  -161.014007  -1.55  -1.98
iter:   3 15:09:50  -139.743387  -2.06  -1.62
iter:   4 15:10:48  -138.025613  -2.59  -2.19
iter:   5 15:11:47  -137.890056  -3.32  -2.59
iter:   6 15:12:52  -137.895321c -3.46  -2.74
iter:   7 15:14:00  -137.844629c -4.15  -2.76
iter:   8 15:15:13  -137.828417c -4.25  -2.92
iter:   9 15:16:24  -137.826742c -4.38  -3.11
iter:  10 15:18:00  -137.827203c -4.88  -3.24
iter:  11 15:19:31  -137.824626c -5.19  -3.30
iter:  12 15:20:36  -137.823626c -4.86  -3.36
iter:  13 15:21:45  -137.823050c -5.42  -3.57
iter:  14 15:23:11  -137.824015c -5.58  -3.60
iter:  15 15:24:23  -137.822717c -5.83  -3.70
iter:  16 15:25:40  -137.823134c -5.88  -3.83
iter:  17 15:27:02  -137.822802c -6.05  -3.94
iter:  18 15:28:38  -137.823043c -6.27  -4.04c
iter:  19 15:30:15  -137.822545c -6.68  -4.05c
iter:  20 15:31:43  -137.822783c -6.91  -4.22c
iter:  21 15:33:22  -137.822523c -6.85  -4.27c
iter:  22 15:34:41  -137.822702c -7.21  -4.43c
iter:  23 15:36:02  -137.822642c -7.40c -4.49c

Converged after 23 iterations.

Dipole moment: (-158.186436, -0.299909, 0.069409) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -237.192774
Potential:      +33.494458
External:        +0.000000
XC:             +70.640381
Entropy (-ST):   -2.628606
Local:           -3.450403
--------------------------
Free energy:   -139.136945
Extrapolated:  -137.822642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40275    1.48024
  0   358     -0.38713    1.41795
  0   359     -0.36688    1.33100
  0   360     -0.34757    1.24246

  1   357     -0.34252    1.21854
  1   358     -0.32059    1.11199
  1   359     -0.31125    1.06570
  1   360     -0.28690    0.94406


Fermi level: -0.29809

No gap

Forces in eV/Ang:
  0 Pd    0.02935   -0.03572    0.06399
  1 Au    0.05601   -0.01875   -0.01790
  2 Pd   -0.04721   -0.02654   -0.06555
  3 Pd   -0.01062    0.03303   -0.10526
  4 Pd    0.04360    0.03212   -0.06861
  5 Pd   -0.01569    0.00613   -0.08929
  6 Pd   -0.06745    0.05091    0.00246
  7 Pd    0.01876    0.03751    0.08129
  8 Pd   -0.01906   -0.01092   -0.01150
  9 Pd   -0.04146   -0.02779    0.01976
 10 Pd    0.02587    0.06464   -0.05508
 11 Pd   -0.06299    0.03586   -0.06988
 12 Pd    0.00821    0.04611    0.09800
 13 Pd    0.05303   -0.02774    0.08890
 14 Au   -0.08726   -0.02973    0.02376
 15 Pd    0.06555    0.04537   -0.01317
 16 Pd    0.08059   -0.00969   -0.09163
 17 Pd    0.11789   -0.02303   -0.09554
 18 Au    0.02857    0.00299    0.11956
 19 Au    0.00578    0.03523    0.13050
 20 Pd   -0.01787   -0.03117   -0.03275
 21 Pd   -0.02351   -0.00797   -0.01557
 22 Pd    0.01830    0.05641   -0.01219
 23 Pd   -0.05568    0.02329   -0.00854
 24 Au    0.06374   -0.06505   -0.02056
 25 Pd    0.01452   -0.02976    0.02462
 26 Pd   -0.01234    0.01032   -0.01495
 27 Pd    0.04207   -0.00655    0.02230
 28 Pd   -0.02389    0.00366   -0.11505
 29 Pd   -0.03900   -0.01289   -0.07840
 30 Pd    0.03229    0.01951    0.17517
 31 Pd   -0.08505   -0.03605    0.02967
 32 Au   -0.01063    0.03631   -0.01951
 33 Pd    0.02667    0.04224    0.04543
 34 Pd   -0.09408   -0.00005   -0.06607
 35 Au    0.02903   -0.02691   -0.10252
 36 Pd    0.06602   -0.02617    0.05213
 37 Pd   -0.09593   -0.03517    0.06507
 38 Au    0.02412    0.03818    0.10588
 39 Pd   -0.03904   -0.04341    0.09470
 40 Au    0.01527   -0.05175   -0.00670
 41 Pd   -0.05159   -0.03974   -0.16087
 42 Pd   -0.04929   -0.03362    0.05521
 43 Pd    0.11537   -0.04441    0.09478
 44 Pd    0.04289    0.07983   -0.00718
 45 Au   -0.00844   -0.04249    0.10068
 46 Pd   -0.08590    0.05337   -0.08840
 47 Pd    0.02136   -0.01158   -0.09854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281794   -0.027049   10.106642    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075075    2.174026    9.994379    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600321    4.019094   10.832272    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.828556    1.809374   10.838707    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241972    3.674319   11.555174    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465482    1.472456   11.580009    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978922    3.299185   12.444665    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138688    1.133987   12.458361    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714451    2.919615   13.254095    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929383    0.737189   13.247918    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.354325    2.550716   14.092524    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603433    0.355550   14.075532    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064876    2.177161   14.893160    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.243508    0.022006   14.905012    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794033    1.831602   15.722143    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576973    4.031085   15.723229    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504892    1.449550   16.537285    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277770    3.627925   16.548685    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.171656    1.079841   17.510346    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.011488    3.290380   17.555313    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939256    0.711317   18.215309    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726687    2.932584   18.193920    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568234    0.388351   18.920780    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.320188    2.600927   18.956608    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.904352    4.396867    9.999839    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689635    6.594921   10.104232    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197384    8.425273   10.810666    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369868    6.220275   10.819385    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861218    8.077777   11.565722    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074793    5.886890   11.543106    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526032    7.708790   12.468218    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752856    5.519590   12.461612    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.282684    7.350093   13.249721    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.450659    5.104090   13.255543    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.006423    6.988547   14.071731    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.185336    4.731612   14.057474    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.644879    6.605681   14.899258    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.911992    4.400902   14.884369    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.326291    6.244361   15.753163    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173999    8.446347   15.734935    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.129492    5.857692   16.553976    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915331    8.049754   16.531940    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.838173    5.497111   17.451016    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.534874    7.677278   17.454899    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466754    5.112115   18.208156    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.250214    7.342264   18.348792    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.114001    4.775482   18.965775    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.007804    6.998706   18.951471    ( 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 15:38:20  -138.412080  -2.22
iter:   2 15:39:58  -138.950470  -2.53  -2.37
iter:   3 15:41:15  -138.929124  -2.86  -2.28
iter:   4 15:42:35  -137.893192  -3.45  -2.27
iter:   5 15:43:59  -137.887273  -4.10  -3.04
iter:   6 15:45:30  -137.881190c -4.44  -3.09
iter:   7 15:47:01  -137.879205c -4.56  -3.22
iter:   8 15:48:21  -137.878378c -4.92  -3.35
iter:   9 15:49:34  -137.877337c -5.12  -3.45
iter:  10 15:50:52  -137.884013c -5.23  -3.54
iter:  11 15:52:37  -137.877314c -5.38  -3.37
iter:  12 15:54:02  -137.876906c -5.76  -3.75
iter:  13 15:55:49  -137.876982c -6.10  -3.82
iter:  14 15:57:11  -137.876902c -6.11  -3.94
iter:  15 15:58:34  -137.876865c -6.25  -4.10c
iter:  16 16:00:01  -137.877623c -6.37  -4.23c
iter:  17 16:01:34  -137.876844c -6.77  -3.99
iter:  18 16:03:07  -137.876827c -6.86  -4.36c
iter:  19 16:04:23  -137.876900c -7.10  -4.41c
iter:  20 16:05:35  -137.876874c -7.24  -4.53c
iter:  21 16:07:13  -137.876872c -7.59c -4.64c

Converged after 21 iterations.

Dipole moment: (-157.628769, -0.033716, 0.064641) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.034818
Potential:      +34.952478
External:        +0.000000
XC:             +70.946775
Entropy (-ST):   -2.616945
Local:           -3.432834
--------------------------
Free energy:   -139.185344
Extrapolated:  -137.876872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40896    1.47097
  0   358     -0.39535    1.41635
  0   359     -0.37124    1.31198
  0   360     -0.35684    1.24557

  1   357     -0.35042    1.21518
  1   358     -0.32620    1.09719
  1   359     -0.32074    1.07009
  1   360     -0.29350    0.93413


Fermi level: -0.30670

No gap

Forces in eV/Ang:
  0 Pd    0.02605   -0.02313    0.00519
  1 Au    0.03346   -0.01569   -0.01874
  2 Pd   -0.00000    0.00642   -0.02713
  3 Pd   -0.03767    0.01522   -0.09135
  4 Pd    0.03218    0.00486   -0.02691
  5 Pd    0.01773   -0.00598   -0.03650
  6 Pd   -0.03797   -0.00115    0.02933
  7 Pd    0.04589    0.02151    0.08419
  8 Pd   -0.06128    0.02446    0.00927
  9 Pd   -0.08474    0.00665    0.02284
 10 Pd    0.04824    0.03023   -0.07124
 11 Pd   -0.04755    0.03475   -0.04525
 12 Pd    0.00329    0.02174    0.06179
 13 Pd    0.05646    0.00775    0.08140
 14 Au   -0.00420   -0.01582    0.01962
 15 Pd    0.04657    0.00766    0.01877
 16 Pd    0.02053    0.00760   -0.05272
 17 Pd    0.05180   -0.01526   -0.03924
 18 Au   -0.00170    0.04785    0.06049
 19 Au   -0.03560    0.02998    0.05810
 20 Pd   -0.03357   -0.02240   -0.02179
 21 Pd   -0.02503   -0.00014   -0.04426
 22 Pd    0.02929    0.01258   -0.01045
 23 Pd    0.01670    0.01168   -0.01249
 24 Au    0.01966   -0.03757   -0.04729
 25 Pd    0.02271   -0.01939   -0.01425
 26 Pd   -0.02216    0.00959   -0.00278
 27 Pd    0.01663   -0.00465    0.02522
 28 Pd    0.00418   -0.01186   -0.04668
 29 Pd   -0.01959   -0.01621   -0.04111
 30 Pd    0.01759   -0.00483    0.09795
 31 Pd   -0.03086   -0.03257    0.05451
 32 Au   -0.01168    0.03790    0.00800
 33 Pd    0.01328    0.04341    0.00968
 34 Pd   -0.05713   -0.02828   -0.05416
 35 Au   -0.00129    0.01410   -0.07454
 36 Pd    0.01006   -0.03780    0.06596
 37 Pd   -0.05591   -0.01450    0.05557
 38 Au    0.07487   -0.02626    0.04387
 39 Pd   -0.02039   -0.03692    0.06100
 40 Au   -0.00112   -0.03140   -0.01769
 41 Pd   -0.00735   -0.01473   -0.08453
 42 Pd   -0.07040   -0.00675   -0.01515
 43 Pd    0.02045    0.01492    0.04418
 44 Pd    0.00929    0.02195   -0.01932
 45 Au    0.04702    0.00982    0.04989
 46 Pd   -0.01845    0.00191   -0.01502
 47 Pd    0.00665   -0.02841   -0.05521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287223   -0.035402   10.123963    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.083014    2.167935    9.991174    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599846    4.017470   10.826739    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825785    1.810637   10.822951    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243622    3.677041   11.536571    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465315    1.472694   11.563407    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972912    3.300122   12.443716    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140942    1.144346   12.472870    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706922    2.920801   13.252306    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919857    0.738701   13.247558    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357741    2.555924   14.078208    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595816    0.361389   14.062749    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065516    2.178531   14.907670    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.250272    0.024248   14.921237    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789724    1.830468   15.725657    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583377    4.031956   15.723918    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512265    1.447679   16.522370    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292060    3.622151   16.536294    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.174262    1.083190   17.540882    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.011991    3.293263   17.590634    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.938158    0.704569   18.212666    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.725907    2.932425   18.185449    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571086    0.395193   18.906693    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.312117    2.608564   18.948450    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.913948    4.387621    9.992715    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696744    6.590502   10.116743    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196354    8.427694   10.807156    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372243    6.217756   10.824025    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859627    8.078047   11.544428    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070463    5.886728   11.521328    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524893    7.710334   12.491572    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742132    5.516081   12.470428    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280511    7.355676   13.250815    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.451286    5.110267   13.256447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996264    6.986587   14.057279    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.184044    4.735231   14.040345    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.645560    6.600613   14.909445    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.905235    4.396538   14.893868    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.338320    6.244997   15.764616    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166275    8.439131   15.749468    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.131561    5.849484   16.546495    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.918889    8.045680   16.509042    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.835812    5.493861   17.460609    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.539169    7.676005   17.476081    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467046    5.116713   18.207615    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.252627    7.344422   18.378068    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.098915    4.779391   18.954714    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.014582    6.998856   18.932833    ( 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 16:09:01  -138.259405  -2.28
iter:   2 16:10:04  -139.767239  -2.62  -2.46
iter:   3 16:11:18  -138.296478  -2.92  -2.17
iter:   4 16:12:29  -137.926067  -3.65  -2.46
iter:   5 16:13:49  -137.916850  -4.11  -3.03
iter:   6 16:15:06  -137.911458c -4.55  -3.06
iter:   7 16:16:29  -137.906692c -4.63  -3.19
iter:   8 16:17:39  -137.905096c -4.87  -3.36
iter:   9 16:18:47  -137.905359c -5.22  -3.47
iter:  10 16:19:54  -137.904204c -5.25  -3.61
iter:  11 16:21:02  -137.904648c -5.67  -3.66
iter:  12 16:22:08  -137.904546c -5.83  -3.84
iter:  13 16:23:19  -137.904266c -6.22  -3.91
iter:  14 16:24:27  -137.904357c -6.23  -3.99
iter:  15 16:25:39  -137.904362c -6.31  -4.14c
iter:  16 16:26:49  -137.904132c -6.65  -4.30c
iter:  17 16:28:04  -137.904321c -6.90  -4.31c
iter:  18 16:29:13  -137.904204c -7.23  -4.37c
iter:  19 16:30:21  -137.904158c -7.24  -4.45c
iter:  20 16:31:30  -137.904228c -7.37  -4.48c
iter:  21 16:32:38  -137.904243c -7.55c -4.60c

Converged after 21 iterations.

Dipole moment: (-157.099408, 0.236211, 0.062801) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.616585
Potential:      +36.213001
External:        +0.000000
XC:             +71.227689
Entropy (-ST):   -2.607307
Local:           -3.424695
--------------------------
Free energy:   -139.207897
Extrapolated:  -137.904243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41432    1.46197
  0   358     -0.40299    1.41627
  0   359     -0.37571    1.29750
  0   360     -0.36504    1.24812

  1   357     -0.35785    1.21409
  1   358     -0.33223    1.08909
  1   359     -0.32846    1.07040
  1   360     -0.29862    0.92145


Fermi level: -0.31436

No gap

Forces in eV/Ang:
  0 Pd    0.01801   -0.00468   -0.00063
  1 Au   -0.01035   -0.00939   -0.00835
  2 Pd    0.01147    0.00842    0.01574
  3 Pd   -0.00872   -0.00801   -0.01722
  4 Pd    0.02049   -0.02293   -0.00501
  5 Pd    0.00826   -0.00697    0.00905
  6 Pd   -0.00178   -0.00642    0.01615
  7 Pd    0.02423   -0.01767    0.00853
  8 Pd   -0.03220    0.02918   -0.00017
  9 Pd   -0.03798    0.01597    0.01605
 10 Pd    0.00556    0.00837   -0.03605
 11 Pd   -0.00935    0.00881   -0.02278
 12 Pd    0.01245    0.01892    0.03438
 13 Pd    0.00827   -0.00277    0.04836
 14 Au    0.00813   -0.01508   -0.00117
 15 Pd    0.02961   -0.00621   -0.00983
 16 Pd   -0.00537    0.02725   -0.01364
 17 Pd   -0.01790   -0.00561   -0.00443
 18 Au   -0.01986    0.02686    0.01181
 19 Au   -0.02960    0.00338   -0.00492
 20 Pd    0.00112    0.00354   -0.00601
 21 Pd   -0.00945   -0.00505   -0.02676
 22 Pd    0.00336   -0.00540   -0.01019
 23 Pd    0.02575    0.00189   -0.01166
 24 Au   -0.00625    0.00858   -0.02160
 25 Pd    0.01399   -0.01593   -0.00649
 26 Pd   -0.01235   -0.00889    0.01448
 27 Pd    0.00051    0.00676    0.01355
 28 Pd    0.00895   -0.00439    0.01879
 29 Pd    0.01548   -0.01405   -0.01496
 30 Pd   -0.00229   -0.00455    0.00728
 31 Pd    0.01218   -0.01976    0.00550
 32 Au   -0.01625    0.03098    0.01137
 33 Pd   -0.01897    0.00917    0.00569
 34 Pd   -0.00146   -0.00333   -0.02115
 35 Au   -0.00252   -0.00102   -0.03553
 36 Pd    0.01792   -0.01696    0.04150
 37 Pd   -0.01472   -0.01495    0.02986
 38 Au    0.01104   -0.03259    0.01390
 39 Pd    0.02525    0.00280    0.02035
 40 Au   -0.00333    0.00317   -0.00598
 41 Pd   -0.01553    0.00866   -0.00186
 42 Pd   -0.03778    0.00816   -0.05019
 43 Pd    0.00719    0.01721   -0.02346
 44 Pd   -0.01642    0.00329   -0.02717
 45 Au    0.02622    0.02847   -0.00154
 46 Pd    0.02259   -0.01134    0.03305
 47 Pd    0.00056   -0.02103   -0.01736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289885   -0.036876   10.126111    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.082873    2.166232    9.990030    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600811    4.018058   10.827691    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824531    1.810017   10.819271    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246189    3.674790   11.533664    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466078    1.472003   11.562400    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972145    3.299659   12.444815    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143717    1.143644   12.475116    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702663    2.923972   13.252000    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914892    0.740615   13.249221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358420    2.557602   14.072616    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593899    0.363064   14.058623    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067192    2.180845   14.913836    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251983    0.023873   14.928702    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789669    1.828865   15.726072    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587295    4.031288   15.722658    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512595    1.450424   16.518912    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292142    3.621127   16.533944    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.172767    1.086131   17.545677    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.009027    3.293703   17.593970    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.938173    0.704304   18.211553    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724686    2.931789   18.181545    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571714    0.395535   18.904007    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.313733    2.609694   18.946447    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.914475    4.387377    9.989790    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699049    6.588142   10.117609    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194955    8.427044   10.808200    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372678    6.218209   10.826024    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860316    8.077656   11.543919    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071721    5.885102   11.517096    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524556    7.710096   12.495293    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742018    5.513439   12.471671    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278409    7.359238   13.252591    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.449503    5.112088   13.257453    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.994603    6.986058   14.053246    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.183408    4.736076   14.034763    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647918    6.598287   14.915184    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.902679    4.394099   14.898630    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.341378    6.241880   15.767550    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167941    8.438399   15.753694    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.130847    5.848794   16.544548    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.917367    8.046262   16.505925    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.831586    5.494179   17.456290    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.541035    7.677547   17.475956    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465338    5.117952   18.204637    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.255467    7.347676   18.380992    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.099442    4.778807   18.957007    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.015515    6.996617   18.928850    ( 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 16:34:43  -137.985339  -3.37
iter:   2 16:35:55  -139.616757  -3.04  -2.76
iter:   3 16:37:11  -137.916905  -3.43  -2.16
iter:   4 16:38:19  -137.910421  -4.40  -3.35
iter:   5 16:39:29  -137.909016c -5.31  -3.53
iter:   6 16:40:39  -137.908480c -5.52  -3.67
iter:   7 16:42:00  -137.908309c -5.62  -3.78
iter:   8 16:43:26  -137.907999c -6.09  -3.95
iter:   9 16:45:02  -137.908789c -6.35  -3.91
iter:  10 16:46:26  -137.908279c -6.39  -3.97
iter:  11 16:47:34  -137.908316c -6.58  -4.25c
iter:  12 16:48:42  -137.908336c -6.82  -4.33c
iter:  13 16:49:52  -137.908331c -7.25  -4.41c
iter:  14 16:50:58  -137.908166c -7.42c -4.46c

Converged after 14 iterations.

Dipole moment: (-156.747563, 0.414768, 0.062042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.963926
Potential:      +36.514200
External:        +0.000000
XC:             +71.262753
Entropy (-ST):   -2.606924
Local:           -3.417731
--------------------------
Free energy:   -139.211628
Extrapolated:  -137.908166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41557    1.45962
  0   358     -0.40491    1.41656
  0   359     -0.37772    1.29825
  0   360     -0.36694    1.24838

  1   357     -0.35972    1.21419
  1   358     -0.33435    1.09046
  1   359     -0.32982    1.06796
  1   360     -0.29987    0.91849


Fermi level: -0.31620

No gap

Forces in eV/Ang:
  0 Pd   -0.00252   -0.00766   -0.00547
  1 Au   -0.00899   -0.00124   -0.00656
  2 Pd    0.00686   -0.00388    0.01552
  3 Pd    0.00536   -0.00741    0.00715
  4 Pd    0.00243   -0.01694   -0.00742
  5 Pd   -0.00354   -0.00931    0.01545
  6 Pd    0.01140   -0.00462   -0.00706
  7 Pd   -0.00406   -0.00539    0.01517
  8 Pd   -0.00914   -0.00044   -0.00581
  9 Pd    0.00338    0.00431    0.00220
 10 Pd    0.00013   -0.01672   -0.02197
 11 Pd    0.00667   -0.00429   -0.01056
 12 Pd   -0.01360    0.00877    0.02189
 13 Pd   -0.01003    0.00574    0.02456
 14 Au    0.01881    0.00101   -0.00795
 15 Pd   -0.00023   -0.01732   -0.01461
 16 Pd   -0.00838    0.00519   -0.01326
 17 Pd   -0.00885    0.00602   -0.00131
 18 Au   -0.01205   -0.00210   -0.00034
 19 Au   -0.00436    0.00122   -0.00291
 20 Pd    0.01250    0.01095    0.01678
 21 Pd   -0.00275    0.00323   -0.00202
 22 Pd    0.00368   -0.00433    0.00457
 23 Pd   -0.00776    0.00829    0.01160
 24 Au   -0.00472    0.00714   -0.00398
 25 Pd    0.00874   -0.00311    0.00028
 26 Pd    0.00870   -0.01532    0.01369
 27 Pd    0.00395   -0.00224    0.01242
 28 Pd    0.00999   -0.00151    0.02637
 29 Pd    0.01420    0.00209   -0.00354
 30 Pd   -0.01997    0.00288    0.01107
 31 Pd    0.00233    0.00144    0.00715
 32 Au   -0.00255   -0.00258    0.01907
 33 Pd   -0.00556    0.00745    0.00101
 34 Pd    0.01605    0.00127   -0.01441
 35 Au   -0.00320    0.00840   -0.01406
 36 Pd   -0.00363    0.01269    0.00160
 37 Pd   -0.00435    0.00124    0.00989
 38 Au    0.01360   -0.00264   -0.00044
 39 Pd    0.00182   -0.00043    0.01061
 40 Au   -0.01593    0.00238   -0.00353
 41 Pd    0.00819    0.00576   -0.00553
 42 Pd   -0.01071   -0.00176   -0.02437
 43 Pd    0.00185    0.01726   -0.01158
 44 Pd   -0.00689    0.00411    0.00584
 45 Au    0.00469    0.00133   -0.00035
 46 Pd    0.00062    0.01202    0.02707
 47 Pd    0.00957   -0.01088    0.00741

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    48.632    48.632   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    135.029   135.029   1.2% |
Hamiltonian:                                30.382     0.110   0.0% |
 Atomic:                                    13.275    11.888   0.1% |
  XC Correction:                             1.387     1.387   0.0% |
 Calculate atomic Hamiltonians:             10.826    10.826   0.1% |
 Communicate:                                0.117     0.117   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.982     5.982   0.1% |
LCAO initialization:                       104.063     0.331   0.0% |
 LCAO eigensolver:                           6.417     0.002   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.480     0.480   0.0% |
  Potential matrix:                          5.794     5.794   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              96.010    96.010   0.8% |
 Set positions (LCAO WFS):                   1.304     0.285   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.715     0.715   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.695     0.695   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                               11125.325  1380.639  12.0% |----|
 Davidson:                                8365.127  1578.891  13.7% |----|
  Apply H:                                 827.607   812.783   7.1% |--|
   HMM T:                                   14.824    14.824   0.1% |
  Subspace diag:                          1418.818     0.038   0.0% |
   calc_h_matrix:                         1037.621   229.167   2.0% ||
    Apply H:                               808.453   793.315   6.9% |--|
     HMM T:                                 15.139    15.139   0.1% |
   diagonalize:                             37.384    37.384   0.3% |
   rotate_psi:                             343.774   343.774   3.0% ||
  calc. matrices:                         3049.305  1442.237  12.5% |----|
   Apply H:                               1607.067  1578.137  13.7% |----|
    HMM T:                                  28.930    28.930   0.3% |
  diagonalize:                             773.142   773.142   6.7% |--|
  rotate_psi:                              717.366   717.366   6.2% |-|
 Density:                                  827.561     0.008   0.0% |
  Atomic density matrices:                   3.373     3.373   0.0% |
  Mix:                                     305.001   305.001   2.7% ||
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                          519.040   519.032   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              523.501     2.113   0.0% |
  Atomic:                                  151.354   121.550   1.1% |
   XC Correction:                           29.804    29.804   0.3% |
  Calculate atomic Hamiltonians:           245.056   245.056   2.1% ||
  Communicate:                               1.056     1.056   0.0% |
  Poisson:                                   1.087     1.087   0.0% |
  XC 3D grid:                              122.835   122.835   1.1% |
 Orthonormalize:                            28.496     0.003   0.0% |
  calc_s_matrix:                             4.905     4.905   0.0% |
  inverse-cholesky:                          0.482     0.482   0.0% |
  projections:                              16.374    16.374   0.1% |
  rotate_psi_s:                              6.732     6.732   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      58.719    58.719   0.5% |
-------------------------------------------------------------------
Total:                                             11502.882 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 16:51:17 2023
