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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 16:48:04 2023
Arch:   x86_64
Pid:    58090
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: -10001714.413917

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.12 MiB
  Calculator: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 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 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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:51:59  -179.226195
iter:   2 16:53:21  -169.500459  -1.29  -1.20
iter:   3 16:54:42  -179.147300  -1.49  -1.26
iter:   4 16:56:05  -164.291420  -1.38  -1.23
iter:   5 16:57:28  -152.738960  -0.65  -1.31
iter:   6 16:58:48  -146.764767  -1.48  -1.65
iter:   7 17:00:03  -141.259533  -1.97  -1.79
iter:   8 17:01:23  -139.343808  -2.14  -1.83
iter:   9 17:02:43  -140.036391  -2.21  -1.94
iter:  10 17:04:02  -138.906295  -2.43  -1.99
iter:  11 17:05:22  -138.450727  -3.15  -2.11
iter:  12 17:06:41  -138.383212  -3.11  -2.17
iter:  13 17:08:00  -138.266097c -3.09  -2.24
iter:  14 17:09:19  -138.130765c -3.04  -2.29
iter:  15 17:10:40  -138.165600c -3.13  -2.41
iter:  16 17:12:01  -138.015878c -3.59  -2.49
iter:  17 17:13:22  -137.995107c -4.13  -2.67
iter:  18 17:14:41  -137.974425c -3.97  -2.76
iter:  19 17:16:00  -137.969831c -4.26  -2.90
iter:  20 17:17:18  -137.968595c -4.47  -2.92
iter:  21 17:18:36  -137.966201c -4.37  -2.98
iter:  22 17:19:55  -137.966517c -4.73  -3.12
iter:  23 17:21:13  -137.967238c -5.20  -3.30
iter:  24 17:22:32  -137.966536c -5.34  -3.32
iter:  25 17:23:45  -137.964333c -5.47  -3.48
iter:  26 17:25:18  -137.964244c -6.01  -3.86
iter:  27 17:26:48  -137.964268c -6.42  -3.93
iter:  28 17:28:13  -137.964240c -6.14  -3.99
iter:  29 17:29:23  -137.964262c -6.82  -4.06c
iter:  30 17:30:32  -137.964864c -6.83  -4.14c
iter:  31 17:31:40  -137.964325c -6.95  -3.94
iter:  32 17:32:46  -137.964443c -7.33  -4.19c
iter:  33 17:33:43  -137.964554c -7.07  -4.26c
iter:  34 17:34:45  -137.964451c -7.34  -4.33c
iter:  35 17:35:47  -137.964516c -7.28  -4.38c
iter:  36 17:36:48  -137.964670c -7.42c -4.49c

Converged after 36 iterations.

Dipole moment: (-157.091042, 0.214609, -0.056325) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -234.795158
Potential:      +27.956715
External:        +0.000000
XC:             +73.873717
Entropy (-ST):   -2.698901
Local:           -3.650493
--------------------------
Free energy:   -139.314120
Extrapolated:  -137.964670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39645    1.52233
  0   360     -0.37839    1.45361
  0   361     -0.36318    1.39115
  0   362     -0.34225    1.29909

  1   359     -0.32448    1.21621
  1   360     -0.31295    1.16064
  1   361     -0.30088    1.10131
  1   362     -0.29113    1.05289


Fermi level: -0.28054

No gap

Forces in eV/Ang:
  0 Pd    0.04834    0.01821    0.44616
  1 Pd    0.00784   -0.12045    0.29843
  2 Au   -0.10969   -0.04986   -0.47831
  3 Au    0.04073   -0.10956   -0.55319
  4 Au    0.14981   -0.28001   -0.72243
  5 Pd    0.09187   -0.25557   -0.16805
  6 Pd   -0.05023    0.15242   -0.21758
  7 Pd   -0.20529   -0.07477   -0.05002
  8 Pd    0.25002    0.01114    0.29504
  9 Au   -0.06582   -0.16333    0.22304
 10 Pd   -0.16119   -0.24892    0.29208
 11 Pd    0.23525    0.02736    0.00242
 12 Pd   -0.16013   -0.22706    0.10656
 13 Pd   -0.00386    0.01418   -0.08967
 14 Pd   -0.01398    0.09667    0.15068
 15 Pd    0.09297    0.01592    0.06222
 16 Pd    0.16234    0.10879    0.08158
 17 Pd   -0.04077   -0.08919    0.23355
 18 Pd    0.03849   -0.02799    0.21769
 19 Pd   -0.00828   -0.13315    0.35342
 20 Pd   -0.15083    0.22786   -0.07710
 21 Pd    0.06662   -0.01375   -0.11166
 22 Pd    0.07226    0.18333   -0.29176
 23 Pd   -0.06889    0.03942   -0.50928
 24 Pd   -0.03427    0.07351    0.39197
 25 Pd   -0.07328    0.06553    0.40021
 26 Pd   -0.08920   -0.04523   -0.02737
 27 Au    0.13223    0.25809   -0.46946
 28 Pd    0.12567   -0.19416   -0.28633
 29 Pd    0.24998    0.17658   -0.37686
 30 Pd   -0.18517    0.18936    0.08579
 31 Pd   -0.16546    0.23437   -0.07967
 32 Pd   -0.05879    0.09680    0.18219
 33 Pd   -0.20317    0.05230    0.41553
 34 Pd    0.04873    0.09304   -0.07388
 35 Au   -0.11324    0.12579    0.23675
 36 Pd    0.21840    0.05779   -0.18914
 37 Au    0.23242   -0.02934    0.01693
 38 Pd   -0.15754    0.13994    0.10005
 39 Pd   -0.28337    0.04702    0.09331
 40 Pd   -0.16678   -0.13906    0.18404
 41 Au    0.17675    0.09624   -0.07554
 42 Pd    0.24218   -0.21885    0.36804
 43 Pd    0.23698   -0.03122    0.24286
 44 Pd    0.04427   -0.01884   -0.17221
 45 Pd   -0.18565   -0.00643   -0.15753
 46 Pd   -0.11477   -0.03071   -0.44166
 47 Au   -0.08256   -0.10354    0.22907

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285720    0.001821   10.044616    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076857    2.186600   10.029843    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.577138    4.025863   10.771556    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.796994    1.821248   10.764067    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.295867    3.636407   11.566530    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494886    1.440206   11.621968    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968642    3.313210   12.436401    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157950    1.091846   12.453158    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715516    2.932640   13.307050    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888746    0.716549   13.299850    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367174    2.540194   14.126141    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611632    0.369176   14.097175    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060059    2.175939   14.926975    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280500    0.001418   14.907353    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791523    1.841871   15.750774    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597403    4.032441   15.741929    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501934    1.476642   16.563251    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276809    3.655490   16.578447    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182328    1.096524   17.396249    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972837    3.284653   17.409822    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880245    0.755667   18.186156    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697176    2.930151   18.182700    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595333    0.384774   18.984077    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376404    2.569027   18.962325    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867831    4.404642   10.039197    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659116    6.602488   10.040021    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169559    8.423616   10.816650    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.396515    6.255303   10.772441    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.883825    8.042282   11.610140    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.101071    5.880711   11.601088    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545520    7.714193   12.466739    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752305    5.520049   12.450192    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275007    7.338497   13.295766    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.465383    5.135402   13.319100    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978538    6.971680   14.089545    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.167155    4.776310   14.120608    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688284    6.601714   14.897405    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.894500    4.394356   14.918013    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367539    6.243488   15.745711    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150142    8.432841   15.745037    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.059394    5.849147   16.573497    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.888933    8.071322   16.547539    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.793070    5.474727   17.411283    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587735    7.692135   17.398766    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490127    5.128288   18.176646    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262320    7.328173   18.178113    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167002    4.760660   18.969087    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.965409    6.952022   19.036159    ( 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 17:38:39  -145.826101  -1.40
iter:   2 17:40:03  -180.822845  -1.23  -1.82
iter:   3 17:41:26  -142.279818  -1.82  -1.47
iter:   4 17:42:52  -138.914522  -2.20  -2.02
iter:   5 17:44:17  -138.591085  -3.03  -2.35
iter:   6 17:45:40  -138.686376c -3.03  -2.46
iter:   7 17:47:03  -138.417850c -3.52  -2.37
iter:   8 17:48:27  -138.327955c -3.54  -2.59
iter:   9 17:49:51  -138.307088c -3.92  -2.80
iter:  10 17:51:13  -138.309607c -4.13  -2.95
iter:  11 17:52:49  -138.301747c -4.76  -3.01
iter:  12 17:54:33  -138.305454c -4.88  -3.10
iter:  13 17:55:59  -138.303290c -4.67  -3.13
iter:  14 17:57:21  -138.298735c -4.70  -3.15
iter:  15 17:58:46  -138.298790c -5.24  -3.45
iter:  16 18:00:10  -138.298549c -5.47  -3.51
iter:  17 18:01:35  -138.298727c -5.57  -3.65
iter:  18 18:03:04  -138.298323c -5.46  -3.54
iter:  19 18:04:31  -138.297352c -5.96  -3.74
iter:  20 18:05:56  -138.297456c -6.14  -3.84
iter:  21 18:07:20  -138.297238c -6.43  -3.98
iter:  22 18:08:43  -138.297309c -6.31  -4.07c
iter:  23 18:10:08  -138.297106c -6.76  -4.13c
iter:  24 18:11:31  -138.297258c -6.89  -4.20c
iter:  25 18:12:48  -138.297048c -7.09  -4.19c
iter:  26 18:14:05  -138.297159c -7.30  -4.29c
iter:  27 18:15:21  -138.297116c -7.18  -4.37c
iter:  28 18:16:38  -138.297162c -7.37  -4.50c
iter:  29 18:17:54  -138.297118c -7.38  -4.60c
iter:  30 18:19:10  -138.297197c -7.83c -4.60c

Converged after 30 iterations.

Dipole moment: (-154.658107, -0.049167, -0.043370) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -238.913709
Potential:      +31.109841
External:        +0.000000
XC:             +74.488916
Entropy (-ST):   -2.695170
Local:           -3.634660
--------------------------
Free energy:   -139.644782
Extrapolated:  -138.297197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40634    1.52668
  0   360     -0.38636    1.45073
  0   361     -0.36664    1.36880
  0   362     -0.34772    1.28438

  1   359     -0.33087    1.20523
  1   360     -0.32031    1.15413
  1   361     -0.30676    1.08738
  1   362     -0.30020    1.05478


Fermi level: -0.28924

No gap

Forces in eV/Ang:
  0 Pd   -0.00634    0.03745    0.19242
  1 Pd    0.08642   -0.16187    0.06187
  2 Au    0.09529   -0.02608   -0.09631
  3 Au    0.08436   -0.15682   -0.13078
  4 Au   -0.17240    0.14492   -0.22532
  5 Pd   -0.12427    0.00755   -0.12369
  6 Pd    0.01963    0.00080    0.09730
  7 Pd   -0.02690    0.02582    0.11967
  8 Pd    0.05921   -0.06040   -0.10842
  9 Au    0.08945    0.10695   -0.07906
 10 Pd    0.04934    0.02560   -0.01233
 11 Pd   -0.00134    0.02025   -0.01766
 12 Pd   -0.06846    0.04321    0.02025
 13 Pd   -0.02988   -0.00656    0.04933
 14 Pd   -0.01596    0.00313    0.05379
 15 Pd    0.06452    0.02588    0.09738
 16 Pd    0.08885   -0.04372   -0.03928
 17 Pd    0.04886   -0.05030   -0.05858
 18 Pd    0.00950   -0.03645    0.18330
 19 Pd    0.00455   -0.02339    0.17451
 20 Pd   -0.04867    0.00838   -0.01369
 21 Pd    0.01183    0.00019   -0.03326
 22 Pd   -0.00103    0.08664   -0.18621
 23 Pd   -0.03635    0.02000   -0.20335
 24 Pd   -0.04281    0.05033    0.14965
 25 Pd   -0.01554    0.06038    0.19496
 26 Pd    0.06527    0.01809    0.04287
 27 Au    0.05806   -0.09914   -0.06565
 28 Pd   -0.07065    0.08563   -0.18202
 29 Pd   -0.06062    0.10854   -0.15424
 30 Pd    0.00366   -0.03490    0.06148
 31 Pd    0.01125    0.00503    0.06693
 32 Pd   -0.08409   -0.07113   -0.02369
 33 Pd    0.03768   -0.05230   -0.15099
 34 Pd    0.02408   -0.00533    0.03967
 35 Au   -0.05458   -0.07414   -0.10013
 36 Pd    0.00879    0.05114    0.04696
 37 Au   -0.03623    0.03082    0.06741
 38 Pd   -0.06045    0.05949    0.05945
 39 Pd   -0.04169   -0.03396    0.12173
 40 Pd    0.09374   -0.00437    0.03852
 41 Au    0.03373   -0.12456    0.00621
 42 Pd    0.05608   -0.02359    0.18839
 43 Pd    0.05349    0.00558    0.14375
 44 Pd    0.00085    0.01457   -0.05058
 45 Pd   -0.03171    0.03162   -0.00915
 46 Pd   -0.08579   -0.01655   -0.16866
 47 Au   -0.04969    0.03285    0.01729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285938    0.006672   10.076669    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087360    2.164789   10.043283    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.586328    4.021734   10.750358    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.807916    1.800261   10.737229    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278258    3.648095   11.524954    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481868    1.435944   11.603764    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969977    3.316387   12.443651    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150580    1.093424   12.466472    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727657    2.925636   13.300036    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898124    0.726050   13.294896    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369822    2.538226   14.130569    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616227    0.372154   14.095110    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048627    2.176522   14.931554    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276845    0.000919   14.911445    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789330    1.844200   15.760260    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607007    4.035860   15.754843    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515851    1.473607   16.560199    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281833    3.647665   16.576156    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184243    1.091595   17.422592    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973214    3.279161   17.437856    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871370    0.761276   18.182959    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699938    2.929896   18.176462    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596670    0.398851   18.955889    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370661    2.572219   18.927687    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862014    4.412152   10.065035    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655775    6.611040   10.071449    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175570    8.424868   10.821228    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.406138    6.248652   10.755092    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877908    8.048607   11.582563    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.098867    5.897274   11.575006    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542215    7.713843   12.475832    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750307    5.525389   12.456594    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263753    7.331939   13.296612    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.465787    5.130199   13.309424    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982406    6.972922   14.092800    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.158333    4.769978   14.113408    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.693751    6.609004   14.899203    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.894862    4.397451   14.926425    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357117    6.253438   15.754850    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.139424    8.429727   15.761496    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067244    5.845813   16.581829    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.896544    8.058356   16.546756    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804679    5.467479   17.441274    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.598929    7.692172   17.420883    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491124    5.129651   18.167109    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254771    7.331829   18.173833    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.154412    4.758059   18.939969    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.957791    6.953861   19.042860    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:21:12  -140.608738  -1.96
iter:   2 18:22:34  -156.335772  -1.72  -2.08
iter:   3 18:24:01  -139.645708  -2.21  -1.68
iter:   4 18:25:28  -138.473179  -2.78  -2.27
iter:   5 18:26:54  -138.421699  -3.55  -2.78
iter:   6 18:28:27  -138.403004c -3.75  -2.86
iter:   7 18:29:54  -138.399698c -4.57  -3.00
iter:   8 18:31:21  -138.394670c -4.22  -3.03
iter:   9 18:32:48  -138.395275c -4.90  -3.20
iter:  10 18:34:14  -138.389781c -5.05  -3.19
iter:  11 18:35:41  -138.389598c -5.41  -3.38
iter:  12 18:37:13  -138.388614c -4.86  -3.45
iter:  13 18:38:39  -138.388816c -5.46  -3.63
iter:  14 18:40:07  -138.388489c -5.88  -3.73
iter:  15 18:41:33  -138.388491c -5.70  -3.85
iter:  16 18:42:57  -138.388326c -6.19  -4.05c
iter:  17 18:44:19  -138.388127c -6.34  -3.82
iter:  18 18:45:40  -138.388140c -6.71  -4.17c
iter:  19 18:46:58  -138.388067c -6.97  -4.21c
iter:  20 18:48:15  -138.388082c -7.02  -4.28c
iter:  21 18:49:45  -138.388091c -7.08  -4.38c
iter:  22 18:51:12  -138.388020c -7.10  -4.49c
iter:  23 18:52:38  -138.388112c -7.51c -4.36c

Converged after 23 iterations.

Dipole moment: (-155.247032, -0.197836, -0.038884) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -239.427051
Potential:      +31.420498
External:        +0.000000
XC:             +74.617361
Entropy (-ST):   -2.684324
Local:           -3.656758
--------------------------
Free energy:   -139.730274
Extrapolated:  -138.388112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41434    1.53127
  0   360     -0.39214    1.44697
  0   361     -0.37245    1.36484
  0   362     -0.35264    1.27605

  1   359     -0.33693    1.20207
  1   360     -0.32526    1.14550
  1   361     -0.31440    1.09194
  1   362     -0.30775    1.05891


Fermi level: -0.29596

No gap

Forces in eV/Ang:
  0 Pd    0.01122   -0.00745    0.08647
  1 Pd    0.06358   -0.07655    0.06521
  2 Au   -0.05465   -0.01575   -0.07194
  3 Au    0.04002    0.02657   -0.08609
  4 Au    0.02510    0.00395   -0.07594
  5 Pd   -0.04607    0.04961   -0.04216
  6 Pd   -0.03183   -0.01289    0.06977
  7 Pd    0.00529    0.09645    0.10916
  8 Pd   -0.01908    0.01792   -0.07873
  9 Au    0.00508    0.02773    0.01500
 10 Pd    0.02436    0.05990   -0.11214
 11 Pd   -0.05967    0.00554   -0.00708
 12 Pd    0.05038    0.01757    0.04002
 13 Pd    0.00654    0.00175    0.07699
 14 Pd   -0.00577   -0.03041   -0.03023
 15 Pd   -0.01447    0.00831   -0.05054
 16 Pd   -0.00821   -0.08310   -0.13643
 17 Pd    0.07912    0.01771   -0.16589
 18 Pd    0.01117   -0.00656    0.09679
 19 Pd    0.01396    0.01246    0.05406
 20 Pd    0.02737   -0.06212    0.02827
 21 Pd   -0.02109   -0.00505    0.00521
 22 Pd   -0.04108    0.02874   -0.07550
 23 Pd   -0.02219    0.02221   -0.00705
 24 Pd    0.01466   -0.03126    0.07525
 25 Pd    0.03519    0.01007    0.07040
 26 Pd    0.00304   -0.00481    0.04722
 27 Au   -0.00789   -0.00604   -0.04774
 28 Pd   -0.05915    0.04147   -0.03646
 29 Pd   -0.05793    0.02553    0.00300
 30 Pd    0.02221   -0.04154    0.05916
 31 Pd    0.01244   -0.04604    0.10806
 32 Pd    0.01738   -0.01334   -0.01235
 33 Pd    0.01296   -0.04498   -0.11338
 34 Pd   -0.05741    0.00645   -0.01356
 35 Au    0.00426    0.00175   -0.10047
 36 Pd   -0.02011   -0.03667    0.08483
 37 Au   -0.00279   -0.00618    0.08486
 38 Pd    0.04070   -0.04031   -0.04631
 39 Pd    0.05469    0.00780   -0.04231
 40 Pd    0.07093    0.00088   -0.07709
 41 Au   -0.00744   -0.06796    0.00259
 42 Pd   -0.02032    0.02745    0.08487
 43 Pd   -0.04189    0.01383    0.08156
 44 Pd    0.00616    0.02310    0.03300
 45 Pd    0.04847    0.00001    0.08344
 46 Pd   -0.05905    0.01640   -0.00675
 47 Au   -0.04240    0.06075   -0.01078

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287895    0.007437   10.102341    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099251    2.146527   10.058798    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.581222    4.017883   10.729894    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817118    1.795947   10.712419    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277044    3.650098   11.495218    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472296    1.438931   11.590818    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965799    3.317014   12.453394    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147130    1.106022   12.484806    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731234    2.925790   13.289841    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901319    0.731450   13.297121    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372545    2.543378   14.119704    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611853    0.374092   14.093520    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050165    2.177119   14.939227    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276475    0.001104   14.922179    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787733    1.841771   15.760659    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609036    4.038212   15.752949    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520706    1.462577   16.541906    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293565    3.646680   16.555511    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186667    1.088876   17.445826    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975108    3.277880   17.457159    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870792    0.756851   18.184986    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698627    2.929030   18.174161    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592305    0.408803   18.934230    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365272    2.576524   18.911100    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861747    4.411118   10.086731    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658698    6.615726   10.094412    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177193    8.424264   10.828723    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.409370    6.247843   10.739156    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869228    8.054514   11.566294    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.092613    5.907562   11.563667    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542498    7.709848   12.487334    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749898    5.523048   12.472264    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.261853    7.328842   13.296796    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.465918    5.123003   13.294805    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976522    6.974962   14.091461    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.155045    4.769187   14.099797    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.694735    6.607053   14.909380    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.896569    4.397407   14.940511    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357733    6.252571   15.752592    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.140725    8.430128   15.762111    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077765    5.843664   16.575956    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.899551    8.045955   16.546204    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807852    5.466875   17.465401    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599079    7.693745   17.440935    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492636    5.132984   18.166877    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257117    7.332976   18.182097    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.141531    4.759107   18.925802    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.949009    6.961599   19.045567    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:54:40  -138.590668  -2.30
iter:   2 18:56:11  -139.298126  -2.89  -2.66
iter:   3 18:57:37  -138.585581  -3.24  -2.31
iter:   4 18:59:04  -138.447797  -3.84  -2.66
iter:   5 19:00:30  -138.440275c -4.28  -3.09
iter:   6 19:01:52  -138.437923c -4.58  -3.21
iter:   7 19:03:17  -138.436785c -4.64  -3.29
iter:   8 19:04:44  -138.436061c -5.05  -3.45
iter:   9 19:06:09  -138.435742c -5.15  -3.59
iter:  10 19:07:55  -138.435455c -5.45  -3.80
iter:  11 19:09:21  -138.435398c -5.73  -3.67
iter:  12 19:10:36  -138.435127c -6.08  -3.94
iter:  13 19:11:50  -138.435136c -6.14  -3.97
iter:  14 19:13:03  -138.435159c -6.32  -4.09c
iter:  15 19:14:17  -138.435156c -6.59  -4.21c
iter:  16 19:15:30  -138.435062c -6.82  -4.31c
iter:  17 19:16:44  -138.435201c -6.93  -4.37c
iter:  18 19:17:59  -138.435057c -7.06  -4.34c
iter:  19 19:19:13  -138.435108c -7.39  -4.52c
iter:  20 19:20:29  -138.435122c -7.53c -4.64c

Converged after 20 iterations.

Dipole moment: (-155.966190, -0.314499, -0.036680) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -240.204440
Potential:      +32.011333
External:        +0.000000
XC:             +74.724134
Entropy (-ST):   -2.674389
Local:           -3.628955
--------------------------
Free energy:   -139.772317
Extrapolated:  -138.435122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42323    1.53341
  0   360     -0.39889    1.44077
  0   361     -0.38011    1.36211
  0   362     -0.36044    1.27380

  1   359     -0.34641    1.20775
  1   360     -0.33231    1.13939
  1   361     -0.32305    1.09374
  1   362     -0.31487    1.05307


Fermi level: -0.30425

No gap

Forces in eV/Ang:
  0 Pd    0.00960    0.00031    0.03782
  1 Pd    0.03147   -0.02930    0.02463
  2 Au   -0.00761    0.01832   -0.04020
  3 Au   -0.00675    0.02845   -0.02619
  4 Au    0.03325   -0.01222   -0.03694
  5 Pd    0.01443    0.01905    0.00313
  6 Pd   -0.00670   -0.00692    0.04814
  7 Pd   -0.00247    0.02816    0.06815
  8 Pd   -0.05525    0.02026   -0.04293
  9 Au   -0.01664    0.01847   -0.02925
 10 Pd   -0.01014    0.02665   -0.09664
 11 Pd   -0.02292   -0.01844   -0.03543
 12 Pd    0.05615    0.00826    0.05829
 13 Pd    0.01920   -0.00593    0.05129
 14 Pd    0.02080   -0.02017   -0.01286
 15 Pd   -0.00553   -0.02242   -0.04053
 16 Pd   -0.01357    0.00792   -0.08599
 17 Pd    0.00930    0.00371   -0.07813
 18 Pd    0.00460    0.00800    0.03724
 19 Pd    0.00833    0.00374    0.01927
 20 Pd    0.02575   -0.03701    0.02042
 21 Pd   -0.00942    0.00511   -0.01587
 22 Pd   -0.02843    0.01576    0.00457
 23 Pd   -0.01668    0.02014   -0.01243
 24 Pd   -0.00952   -0.01810    0.02162
 25 Pd    0.01880   -0.00498    0.01472
 26 Pd   -0.01275    0.00098    0.04462
 27 Au   -0.02413   -0.01256   -0.01659
 28 Pd   -0.01116    0.00027    0.03541
 29 Pd   -0.01186   -0.02480    0.03548
 30 Pd    0.00849    0.00812    0.07273
 31 Pd   -0.02170   -0.01106    0.07572
 32 Pd   -0.00398    0.03162   -0.02036
 33 Pd    0.00980   -0.00580   -0.08360
 34 Pd   -0.02018   -0.00821   -0.03588
 35 Au    0.04231    0.01814   -0.08848
 36 Pd   -0.00349   -0.03469    0.06098
 37 Au   -0.00493   -0.02268    0.05374
 38 Pd    0.04899   -0.03219   -0.02099
 39 Pd    0.02928   -0.00195   -0.01666
 40 Pd    0.00823    0.00587   -0.04596
 41 Au   -0.02596   -0.02125   -0.01749
 42 Pd   -0.02353    0.02010    0.04976
 43 Pd   -0.00802   -0.00642    0.03706
 44 Pd    0.00319    0.00636    0.00466
 45 Pd    0.02825   -0.00772    0.03546
 46 Pd   -0.02607    0.01745    0.01994
 47 Au   -0.02794    0.02836   -0.00325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290364    0.008789   10.125103    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110571    2.130826   10.071745    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579785    4.018733   10.710504    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821302    1.794711   10.692593    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279218    3.650071   11.468384    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469334    1.441346   11.582884    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963418    3.317228   12.465390    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143377    1.114894   12.504777    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726382    2.927880   13.278905    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901207    0.737677   13.292653    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371674    2.548267   14.101780    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608334    0.372295   14.086595    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057271    2.178029   14.952874    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278848    0.000107   14.934832    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790247    1.838392   15.761076    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611038    4.035922   15.748331    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523380    1.460143   16.521134    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299788    3.645079   16.536005    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188751    1.088253   17.465737    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977175    3.276513   17.473587    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872625    0.751109   18.188171    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697410    2.929518   18.169067    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586616    0.418187   18.921270    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359301    2.582109   18.894804    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858740    4.409513   10.104012    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661879    6.618363   10.112102    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176467    8.424334   10.839525    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408750    6.245007   10.726036    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863786    8.057064   11.560433    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.089029    5.910666   11.559384    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542700    7.710537   12.505506    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745101    5.522339   12.491146    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.258064    7.332206   13.294221    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.466986    5.118833   13.275439    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972178    6.974807   14.085357    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.158957    4.771156   14.079804    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.696345    6.602243   14.922677    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.897174    4.394080   14.955913    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363547    6.249363   15.750530    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.142917    8.429455   15.763175    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.083550    5.842799   16.568635    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898295    8.036067   16.542638    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808107    5.467834   17.488994    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600889    7.693059   17.459019    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.494021    5.135343   18.165037    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260459    7.332760   18.189327    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.130007    4.761761   18.917131    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.939610    6.968897   19.048059    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:22:13  -138.619916  -2.36
iter:   2 19:23:15  -140.614825  -2.77  -2.64
iter:   3 19:24:16  -138.497755  -3.15  -2.11
iter:   4 19:25:18  -138.464928  -3.86  -2.92
iter:   5 19:26:14  -138.461239c -4.41  -3.17
iter:   6 19:27:15  -138.459616c -4.60  -3.23
iter:   7 19:28:17  -138.458628c -4.76  -3.34
iter:   8 19:29:18  -138.460094c -5.04  -3.49
iter:   9 19:30:20  -138.458694c -5.32  -3.44
iter:  10 19:31:16  -138.457573c -5.42  -3.67
iter:  11 19:32:17  -138.457657c -5.62  -3.81
iter:  12 19:33:19  -138.457533c -5.98  -3.92
iter:  13 19:34:20  -138.457496c -6.12  -4.00
iter:  14 19:35:21  -138.457504c -6.30  -4.15c
iter:  15 19:36:33  -138.457325c -6.45  -4.25c
iter:  16 19:37:54  -138.457453c -6.86  -4.11c
iter:  17 19:39:13  -138.457396c -7.05  -4.29c
iter:  18 19:40:35  -138.457346c -7.17  -4.38c
iter:  19 19:41:55  -138.457379c -7.24  -4.43c
iter:  20 19:43:16  -138.457409c -7.42c -4.55c

Converged after 20 iterations.

Dipole moment: (-156.441484, -0.352839, -0.034109) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -240.344939
Potential:      +32.085239
External:        +0.000000
XC:             +74.758239
Entropy (-ST):   -2.667373
Local:           -3.622262
--------------------------
Free energy:   -139.791095
Extrapolated:  -138.457409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.43092    1.53368
  0   360     -0.40450    1.43264
  0   361     -0.38769    1.36194
  0   362     -0.36773    1.27228

  1   359     -0.35551    1.21484
  1   360     -0.33889    1.13431
  1   361     -0.33123    1.09651
  1   362     -0.32049    1.04309


Fermi level: -0.31187

No gap

Forces in eV/Ang:
  0 Pd    0.00733   -0.00987   -0.00557
  1 Pd   -0.00529    0.01317   -0.01002
  2 Au   -0.00504    0.00576   -0.00732
  3 Au    0.01030    0.02281    0.01490
  4 Au    0.03241   -0.02658   -0.01029
  5 Pd    0.01311    0.01406    0.01465
  6 Pd    0.00899   -0.01506   -0.00159
  7 Pd    0.00723   -0.00023    0.01105
  8 Pd   -0.03993    0.01966   -0.02155
  9 Au   -0.01391    0.00012    0.00130
 10 Pd   -0.01261    0.01361   -0.04336
 11 Pd   -0.01019   -0.01150   -0.01036
 12 Pd    0.01919   -0.00428    0.03503
 13 Pd    0.01317    0.00181    0.03801
 14 Pd    0.02729   -0.03238   -0.01630
 15 Pd    0.00324   -0.00486   -0.04446
 16 Pd   -0.02184    0.01101   -0.00933
 17 Pd   -0.01129    0.01564   -0.01999
 18 Pd   -0.00555    0.00970   -0.01144
 19 Pd   -0.00973    0.00357   -0.00006
 20 Pd    0.01614   -0.00067    0.00269
 21 Pd   -0.00139    0.00858   -0.01545
 22 Pd   -0.00567    0.00110    0.01739
 23 Pd   -0.01314    0.01056   -0.00445
 24 Pd   -0.00478   -0.00710   -0.01265
 25 Pd   -0.00588   -0.00573   -0.00202
 26 Pd   -0.01657   -0.02125    0.00765
 27 Au   -0.00931    0.00990    0.00462
 28 Pd    0.02456   -0.01427    0.04909
 29 Pd    0.00287   -0.03161    0.02428
 30 Pd   -0.00203    0.00179    0.02272
 31 Pd    0.00008    0.00251    0.00075
 32 Pd   -0.00922    0.02448   -0.00066
 33 Pd    0.00081    0.01962   -0.01520
 34 Pd   -0.00359    0.01053   -0.00928
 35 Au    0.00498    0.01066   -0.01878
 36 Pd    0.01729   -0.02979    0.03615
 37 Au    0.00508   -0.01164    0.03606
 38 Pd    0.03328   -0.03245   -0.02959
 39 Pd    0.01869   -0.00217   -0.01448
 40 Pd   -0.03490   -0.00631   -0.01008
 41 Au    0.00291    0.02708   -0.01020
 42 Pd   -0.02337    0.01743    0.00325
 43 Pd   -0.01124    0.00647   -0.01237
 44 Pd   -0.00650   -0.00589   -0.02029
 45 Pd    0.00021   -0.00418   -0.00401
 46 Pd    0.00601    0.00505    0.01731
 47 Au   -0.00319   -0.00294   -0.00196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291447    0.007925   10.127613    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111638    2.129928   10.072195    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579396    4.019389   10.707297    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823325    1.796686   10.691783    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282472    3.647731   11.463631    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469908    1.443477   11.583239    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964250    3.315415   12.467131    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143811    1.116132   12.508912    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721315    2.930160   13.274511    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899988    0.738927   13.291905    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370444    2.550701   14.094434    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606549    0.370847   14.084559    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060156    2.177955   14.958497    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280522    0.000176   14.940966    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793605    1.834199   15.759328    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611815    4.035218   15.742969    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521406    1.460786   16.517370    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299506    3.646584   16.530946    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188374    1.089165   17.467360    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976322    3.276772   17.475967    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874618    0.750217   18.188861    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697095    2.930561   18.166662    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585232    0.419632   18.921156    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356989    2.584032   18.891960    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857730    4.408630   10.104948    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661582    6.618211   10.114476    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174787    8.421978   10.841849    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.407755    6.245299   10.725048    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865584    8.056205   11.564830    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088503    5.907734   11.561311    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542635    7.710515   12.510409    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744737    5.522374   12.493776    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256310    7.335045   13.293653    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.467474    5.120334   13.270568    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971268    6.975944   14.083793    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.159811    4.772243   14.074768    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.698403    6.598394   14.928724    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.897555    4.392500   14.962152    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367931    6.245367   15.747000    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.145385    8.428983   15.761988    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080728    5.842034   16.566605    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898521    8.037457   16.541140    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805501    5.470017   17.492636    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599810    7.693791   17.460140    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493411    5.135025   18.162438    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260899    7.332383   18.189835    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.129066    4.762611   18.917736    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.937994    6.969637   19.048035    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:45:10  -138.476217  -3.40
iter:   2 19:46:35  -138.523855  -3.96  -3.12
iter:   3 19:47:56  -138.512019c -4.18  -2.83
iter:   4 19:49:16  -138.461998c -4.76  -2.91
iter:   5 19:50:38  -138.461366c -5.49  -3.57
iter:   6 19:51:58  -138.461021c -5.53  -3.69
iter:   7 19:53:18  -138.460933c -5.67  -3.84
iter:   8 19:54:38  -138.460981c -6.11  -3.99
iter:   9 19:55:59  -138.461002c -6.21  -4.05c
iter:  10 19:57:19  -138.460786c -6.54  -4.23c
iter:  11 19:58:40  -138.460988c -6.59  -4.08c
iter:  12 20:00:00  -138.460884c -6.95  -4.34c
iter:  13 20:01:15  -138.460857c -7.25  -4.54c
iter:  14 20:02:20  -138.460822c -7.30  -4.68c
iter:  15 20:03:29  -138.460818c -7.56c -4.79c

Converged after 15 iterations.

Dipole moment: (-156.511233, -0.241773, -0.034924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -239.980257
Potential:      +31.757044
External:        +0.000000
XC:             +74.717983
Entropy (-ST):   -2.667950
Local:           -3.621614
--------------------------
Free energy:   -139.794793
Extrapolated:  -138.460818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.43083    1.53179
  0   360     -0.40458    1.43121
  0   361     -0.38865    1.36424
  0   362     -0.36802    1.27159

  1   359     -0.35626    1.21634
  1   360     -0.33921    1.13373
  1   361     -0.33151    1.09573
  1   362     -0.32047    1.04081


Fermi level: -0.31230

No gap

Forces in eV/Ang:
  0 Pd   -0.00041   -0.00318    0.00863
  1 Pd    0.00923   -0.00085   -0.00005
  2 Au    0.00846    0.00668    0.00318
  3 Au   -0.00359   -0.00536    0.02008
  4 Au    0.00555   -0.00516   -0.00385
  5 Pd    0.01137    0.00287    0.00983
  6 Pd    0.00775   -0.00660   -0.00101
  7 Pd    0.00338   -0.00594    0.00114
  8 Pd   -0.01540    0.01055   -0.00947
  9 Au   -0.00833   -0.00523   -0.00480
 10 Pd   -0.00590   -0.00105   -0.01364
 11 Pd    0.01024    0.00122   -0.00439
 12 Pd    0.00122    0.00054    0.01212
 13 Pd    0.00132    0.00520    0.01458
 14 Pd    0.00894   -0.00394   -0.00994
 15 Pd    0.00148   -0.00874   -0.02271
 16 Pd   -0.00107    0.01778   -0.00156
 17 Pd   -0.01063   -0.00062   -0.00311
 18 Pd   -0.00168    0.00542   -0.00843
 19 Pd   -0.00620   -0.00217    0.00202
 20 Pd    0.00083    0.00362   -0.00530
 21 Pd   -0.00559    0.01110   -0.02107
 22 Pd   -0.00239   -0.00210    0.00838
 23 Pd   -0.00564    0.00777   -0.01232
 24 Pd   -0.00145   -0.00687   -0.00171
 25 Pd   -0.00491   -0.00154    0.00679
 26 Pd    0.00677   -0.00070    0.01193
 27 Au   -0.00343   -0.00639    0.01403
 28 Pd    0.00511    0.00259    0.03365
 29 Pd    0.00133   -0.01571    0.01715
 30 Pd    0.00124    0.00770    0.01170
 31 Pd   -0.00272   -0.00326    0.00468
 32 Pd   -0.00243    0.01212    0.00340
 33 Pd    0.00148    0.00821   -0.01469
 34 Pd    0.00232   -0.00527    0.00620
 35 Au    0.00991   -0.00500   -0.00835
 36 Pd    0.00878   -0.00807    0.01265
 37 Au   -0.00491   -0.00275    0.00907
 38 Pd    0.01185   -0.00367   -0.01154
 39 Pd    0.00537   -0.00435    0.00189
 40 Pd   -0.01617    0.00476    0.00202
 41 Au   -0.00048    0.00207    0.00364
 42 Pd   -0.01540    0.00947    0.00119
 43 Pd    0.00199    0.00142   -0.01275
 44 Pd   -0.00607    0.00129   -0.02747
 45 Pd   -0.00683    0.00123   -0.01569
 46 Pd    0.00403    0.00240    0.00268
 47 Au    0.00026   -0.00509   -0.00700

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.656    34.655   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    128.513   128.513   1.1% |
Hamiltonian:                                25.305     0.095   0.0% |
 Atomic:                                     8.311     6.628   0.1% |
  XC Correction:                             1.683     1.683   0.0% |
 Calculate atomic Hamiltonians:             11.548    11.548   0.1% |
 Communicate:                                0.019     0.019   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.074     0.074   0.0% |
 XC 3D grid:                                 5.254     5.254   0.0% |
LCAO initialization:                       132.825     1.821   0.0% |
 LCAO eigensolver:                           8.813     0.003   0.0% |
  Calculate projections:                     0.089     0.089   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           0.799     0.799   0.0% |
  Potential matrix:                          7.793     7.793   0.1% |
  Sum over cells:                            0.063     0.063   0.0% |
 LCAO to grid:                             119.122   119.122   1.0% |
 Set positions (LCAO WFS):                   3.070     0.506   0.0% |
  Basic WFS set positions:                   0.007     0.007   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.581     1.581   0.0% |
  ST tci:                                    0.750     0.750   0.0% |
  mktci:                                     0.225     0.225   0.0% |
PWDescriptor:                                0.918     0.918   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                               11373.603   813.356   6.9% |--|
 Davidson:                                9107.011  1601.959  13.6% |----|
  Apply H:                                 955.064   938.439   8.0% |--|
   HMM T:                                   16.624    16.624   0.1% |
  Subspace diag:                          1604.048     0.040   0.0% |
   calc_h_matrix:                         1227.331   254.374   2.2% ||
    Apply H:                               972.957   955.798   8.1% |--|
     HMM T:                                 17.159    17.159   0.1% |
   diagonalize:                             34.615    34.615   0.3% |
   rotate_psi:                             342.062   342.062   2.9% ||
  calc. matrices:                         3399.681  1499.306  12.8% |----|
   Apply H:                               1900.375  1867.195  15.9% |-----|
    HMM T:                                  33.180    33.180   0.3% |
  diagonalize:                             897.279   897.279   7.6% |--|
  rotate_psi:                              648.981   648.981   5.5% |-|
 Density:                                  937.560     0.008   0.0% |
  Atomic density matrices:                   3.764     3.764   0.0% |
  Mix:                                     347.265   347.265   3.0% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          586.395   586.387   5.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              482.742     2.408   0.0% |
  Atomic:                                   78.096    48.246   0.4% |
   XC Correction:                           29.850    29.850   0.3% |
  Calculate atomic Hamiltonians:           276.055   276.055   2.4% ||
  Communicate:                               0.051     0.051   0.0% |
  Poisson:                                   1.238     1.238   0.0% |
  XC 3D grid:                              124.895   124.895   1.1% |
 Orthonormalize:                            32.934     0.003   0.0% |
  calc_s_matrix:                             5.021     5.021   0.0% |
  inverse-cholesky:                          0.619     0.619   0.0% |
  projections:                              20.251    20.251   0.2% |
  rotate_psi_s:                              7.040     7.040   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.789    47.789   0.4% |
-------------------------------------------------------------------
Total:                                             11743.645 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 20:03:47 2023
