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

User:   lacmarco@node047.cluster
Date:   Thu Mar 23 00:24:08 2023
Arch:   x86_64
Pid:    76726
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: 222.47 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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 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 Au     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 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    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 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:26:55  -177.032922
iter:   2 00:27:52  -165.712063  -1.33  -1.21
iter:   3 00:28:49  -176.750702  -1.39  -1.27
iter:   4 00:29:46  -165.826407  -1.18  -1.24
iter:   5 00:30:44  -152.412343  -0.68  -1.33
iter:   6 00:31:42  -142.985026  -1.72  -1.70
iter:   7 00:32:59  -139.541681  -2.02  -1.80
iter:   8 00:34:06  -138.525207  -2.30  -1.83
iter:   9 00:35:23  -139.110571  -2.28  -1.93
iter:  10 00:36:41  -137.502486  -2.45  -1.97
iter:  11 00:37:57  -137.250567  -3.01  -2.13
iter:  12 00:39:13  -137.129132  -3.05  -2.19
iter:  13 00:40:30  -136.995590c -2.91  -2.28
iter:  14 00:41:45  -136.991775c -3.36  -2.37
iter:  15 00:43:02  -137.347200c -3.35  -2.48
iter:  16 00:44:18  -136.942079  -3.55  -2.33
iter:  17 00:45:34  -136.896518  -3.58  -2.55
iter:  18 00:46:50  -136.888265c -3.89  -2.73
iter:  19 00:48:07  -136.885451c -4.22  -2.84
iter:  20 00:49:23  -136.885122c -4.26  -2.91
iter:  21 00:50:40  -136.883208c -4.63  -3.03
iter:  22 00:51:57  -136.889725c -5.17  -3.10
iter:  23 00:53:14  -136.883053c -5.13  -3.07
iter:  24 00:54:31  -136.881317c -4.81  -3.19
iter:  25 00:55:48  -136.880788c -4.95  -3.28
iter:  26 00:57:05  -136.880530c -5.51  -3.47
iter:  27 00:58:22  -136.880231c -5.71  -3.64
iter:  28 00:59:39  -136.879929c -5.67  -3.88
iter:  29 01:00:56  -136.880112c -6.33  -3.93
iter:  30 01:02:14  -136.879800c -6.84  -4.00
iter:  31 01:03:29  -136.879832c -6.60  -4.12c
iter:  32 01:04:33  -136.879691c -6.53  -4.18c
iter:  33 01:05:44  -136.879637c -7.01  -4.30c
iter:  34 01:06:56  -136.879624c -7.28  -4.36c
iter:  35 01:08:06  -136.879608c -7.67c -4.53c

Converged after 35 iterations.

Dipole moment: (-156.726792, 0.481532, -0.061084) |e|*Ang

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

Kinetic:       -222.386729
Potential:      +22.077934
External:        +0.000000
XC:             +68.182982
Entropy (-ST):   -2.578774
Local:           -3.464409
--------------------------
Free energy:   -138.168995
Extrapolated:  -136.879608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38298    1.51759
  0   358     -0.37498    1.48772
  0   359     -0.34647    1.37182
  0   360     -0.32217    1.26268

  1   357     -0.31876    1.24676
  1   358     -0.29772    1.14569
  1   359     -0.28460    1.08097
  1   360     -0.26369    0.97659


Fermi level: -0.26837

No gap

Forces in eV/Ang:
  0 Pd    0.05792   -0.04747    0.16887
  1 Pd    0.13586    0.03285    0.33927
  2 Pd   -0.02433    0.00638    0.13228
  3 Pd    0.00032    0.02405    0.14537
  4 Pd   -0.08346    0.15888   -0.29076
  5 Pd   -0.28281    0.22390   -0.33514
  6 Pd    0.03352    0.14766   -0.08241
  7 Au    0.02852    0.45349   -0.19519
  8 Pd    0.09616   -0.00931   -0.16211
  9 Pd    0.23401    0.18267   -0.14597
 10 Pd   -0.07738    0.08664    0.16900
 11 Pd    0.03545    0.30776    0.03343
 12 Pd   -0.10896    0.11936    0.02482
 13 Pd   -0.05146    0.40234    0.32696
 14 Au   -0.13500   -0.05411   -0.22570
 15 Pd    0.00420   -0.12633   -0.33045
 16 Pd    0.35233   -0.17444   -0.02270
 17 Pd    0.20022   -0.42435   -0.18761
 18 Pd    0.01296   -0.05632    0.22056
 19 Pd   -0.10504    0.00469    0.24726
 20 Pd   -0.09593   -0.18676    0.00194
 21 Au   -0.12842    0.03231    0.58255
 22 Pd   -0.02101   -0.05743   -0.42132
 23 Pd    0.04558   -0.14099   -0.33391
 24 Pd    0.06994   -0.07359    0.49139
 25 Pd    0.00527   -0.13670    0.34184
 26 Pd    0.12913    0.01809   -0.12441
 27 Pd    0.00754   -0.15950   -0.11235
 28 Pd   -0.13797    0.12595   -0.45605
 29 Pd    0.02942   -0.14263   -0.48293
 30 Au   -0.34320   -0.02048   -0.42799
 31 Pd   -0.09118   -0.24490   -0.34751
 32 Au    0.22726   -0.16185   -0.16127
 33 Pd    0.05670   -0.50572   -0.22106
 34 Au   -0.00132   -0.03147    0.03847
 35 Pd    0.05323   -0.36396    0.01655
 36 Au   -0.13022   -0.07708    0.16614
 37 Pd   -0.14159   -0.15096   -0.12488
 38 Au    0.16961    0.02812    0.05321
 39 Pd   -0.08648    0.19871    0.25727
 40 Pd    0.27943   -0.03470    0.13359
 41 Pd    0.04004   -0.07988    0.37963
 42 Pd   -0.15915    0.08753    0.32852
 43 Pd   -0.08399    0.26466    0.43988
 44 Au   -0.28699    0.14356    0.56348
 45 Pd    0.09000    0.30130    0.00842
 46 Au    0.18134   -0.02539    0.09187
 47 Pd    0.00173    0.13433   -0.44069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286678   -0.004747   10.016887    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089658    2.201930   10.033927    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585674    4.031488   10.832615    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792953    1.834610   10.833924    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272540    3.680297   11.609697    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457419    1.488153   11.605259    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977018    3.312734   12.449919    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.181331    1.144672   12.438641    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700129    2.930596   13.261336    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918728    0.751148   13.262949    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375555    2.573750   14.113833    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591651    0.397216   14.100276    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065176    2.210581   14.918802    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275740    0.040234   14.949016    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779420    1.826793   15.713136    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588527    4.018216   15.702662    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520933    1.448319   16.552823    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300907    3.621973   16.536332    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179775    1.093690   17.396535    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963161    3.298436   17.399206    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885735    0.714206   18.194060    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.677672    2.934757   18.252122    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586005    0.360698   18.971121    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387851    2.550987   18.979861    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878253    4.389931   10.049139    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666971    6.582265   10.034184    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191392    8.429948   10.806945    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384047    6.213545   10.808151    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857461    8.074294   11.593169    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079014    5.848790   11.590480    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.529718    7.693209   12.415361    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759733    5.472123   12.423408    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.303612    7.312632   13.261420    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491370    5.079600   13.255440    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973533    6.959229   14.100780    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183802    4.727335   14.098588    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.653422    6.588228   14.932934    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857099    4.382194   14.903832    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.400254    6.232306   15.741027    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169831    8.448010   15.761434    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104015    5.859583   16.568452    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875262    8.053710   16.593055    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.752936    5.505365   17.407332    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.555639    7.721724   17.418467    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.457001    5.144528   18.250214    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289885    7.358946   18.194708    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.196613    4.761192   19.022440    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973838    6.975809   18.969184    ( 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 01:09:52  -149.977597  -1.27
iter:   2 01:11:03  -205.299285  -0.97  -1.71
iter:   3 01:12:16  -143.441486  -1.52  -1.35
iter:   4 01:13:28  -138.760933  -2.05  -1.96
iter:   5 01:14:40  -137.935876  -2.83  -2.22
iter:   6 01:15:52  -137.585771  -2.76  -2.36
iter:   7 01:17:04  -137.533653  -3.23  -2.39
iter:   8 01:18:17  -137.303052c -3.44  -2.44
iter:   9 01:19:29  -137.270579c -3.88  -2.69
iter:  10 01:20:41  -137.257522c -3.77  -2.81
iter:  11 01:21:55  -137.254253c -4.39  -2.97
iter:  12 01:23:29  -137.249823c -4.55  -3.04
iter:  13 01:25:07  -137.251932c -4.56  -3.20
iter:  14 01:26:38  -137.252812c -4.91  -3.24
iter:  15 01:27:52  -137.249764c -5.33  -3.34
iter:  16 01:29:03  -137.249193c -5.14  -3.47
iter:  17 01:30:16  -137.249010c -5.35  -3.61
iter:  18 01:31:17  -137.248669c -5.70  -3.67
iter:  19 01:32:16  -137.248450c -5.95  -3.75
iter:  20 01:33:14  -137.248331c -6.09  -3.84
iter:  21 01:34:13  -137.248229c -6.30  -3.94
iter:  22 01:35:11  -137.248495c -6.39  -4.01c
iter:  23 01:36:09  -137.248157c -6.72  -3.98
iter:  24 01:37:08  -137.248279c -6.82  -4.08c
iter:  25 01:38:06  -137.248254c -6.88  -4.19c
iter:  26 01:39:04  -137.248322c -6.76  -4.25c
iter:  27 01:40:11  -137.248318c -6.98  -4.39c
iter:  28 01:41:12  -137.248327c -7.23  -4.45c
iter:  29 01:42:12  -137.248228c -7.20  -4.51c
iter:  30 01:43:12  -137.248293c -7.22  -4.20c
iter:  31 01:44:13  -137.248261c -7.44c -4.63c

Converged after 31 iterations.

Dipole moment: (-158.423729, -0.814556, -0.066926) |e|*Ang

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

Kinetic:       -230.140797
Potential:      +28.505151
External:        +0.000000
XC:             +69.181142
Entropy (-ST):   -2.577105
Local:           -3.505205
--------------------------
Free energy:   -138.536814
Extrapolated:  -137.248261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38735    1.50079
  0   358     -0.37780    1.46417
  0   359     -0.35092    1.35246
  0   360     -0.32515    1.23492

  1   357     -0.32897    1.25285
  1   358     -0.30742    1.14959
  1   359     -0.29069    1.06700
  1   360     -0.27223    0.97481


Fermi level: -0.27727

No gap

Forces in eV/Ang:
  0 Pd    0.07921   -0.01917    0.06786
  1 Pd    0.12052    0.05349    0.08601
  2 Pd    0.02207   -0.02458   -0.07747
  3 Pd   -0.00413    0.01882   -0.01118
  4 Pd   -0.04086    0.08924   -0.24646
  5 Pd   -0.06234    0.09864   -0.20459
  6 Pd   -0.01548    0.06957    0.07184
  7 Au   -0.11776   -0.02677    0.11993
  8 Pd   -0.01145    0.00681   -0.05889
  9 Pd   -0.00481   -0.00750   -0.06883
 10 Pd   -0.01923   -0.04002   -0.08652
 11 Pd    0.06875   -0.01166   -0.03550
 12 Pd    0.04214   -0.04924   -0.03347
 13 Pd    0.04437   -0.04948   -0.11568
 14 Au    0.04369    0.05241    0.16100
 15 Pd   -0.02714   -0.04339    0.13518
 16 Pd   -0.09731    0.04150    0.01603
 17 Pd   -0.00741    0.02508    0.07084
 18 Pd    0.09487   -0.02879    0.25301
 19 Pd    0.06709   -0.09200    0.16112
 20 Pd   -0.02313    0.06751    0.03023
 21 Au   -0.10916    0.00234    0.14589
 22 Pd   -0.02191    0.02619   -0.14358
 23 Pd    0.03664   -0.03647   -0.21567
 24 Pd    0.04598   -0.09287    0.11744
 25 Pd   -0.01929   -0.13855    0.01228
 26 Pd    0.02586   -0.02224   -0.06282
 27 Pd    0.03382   -0.04581   -0.07580
 28 Pd   -0.13355    0.02464   -0.23462
 29 Pd   -0.02524   -0.00702   -0.27536
 30 Au    0.00893    0.07467    0.22596
 31 Pd   -0.06255    0.02652    0.09419
 32 Au   -0.10940    0.04695   -0.06973
 33 Pd    0.02886    0.02553   -0.03515
 34 Au    0.04132    0.04080   -0.07462
 35 Pd    0.01203   -0.05284   -0.05313
 36 Au    0.09400    0.02366   -0.01785
 37 Pd   -0.00346   -0.05954   -0.02276
 38 Au   -0.01773   -0.04897    0.07826
 39 Pd   -0.02483    0.04359   -0.04880
 40 Pd    0.02262   -0.07559   -0.03541
 41 Pd    0.03314    0.04818   -0.07558
 42 Pd    0.05914   -0.09816    0.17957
 43 Pd    0.07812   -0.02315    0.24350
 44 Au   -0.04547    0.08230    0.17759
 45 Pd   -0.04277    0.01720    0.05327
 46 Au   -0.02765    0.01547   -0.02502
 47 Pd   -0.03012    0.07398   -0.10090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296855   -0.007862   10.027931    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106073    2.208680   10.050366    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587720    4.028805   10.826346    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792488    1.837229   10.835481    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266245    3.693588   11.575878    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444785    1.503786   11.575356    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975903    3.323559   12.456518    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.168436    1.150455   12.448534    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700696    2.931192   13.251448    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922741    0.753853   13.252242    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371850    2.570868   14.107245    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600195    0.401885   14.096873    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067865    2.207284   14.915462    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279804    0.042427   14.942177    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781779    1.831725   15.727125    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585508    4.010796   15.711660    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516687    1.449659   16.554212    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303965    3.616565   16.540766    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190864    1.089304   17.429735    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968776    3.288019   17.422431    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881222    0.718276   18.197551    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.662700    2.935654   18.280144    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583093    0.362570   18.946507    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392925    2.544072   18.948716    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884868    4.377888   10.072133    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664870    6.563774   10.042251    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196863    8.427761   10.797344    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388057    6.205202   10.797302    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839517    8.079564   11.557479    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076705    5.845208   11.549613    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.524046    7.701339   12.432827    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750810    5.470378   12.427392    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.295547    7.314840   13.250311    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495771    5.072656   13.247116    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.978227    6.963275   14.093007    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186215    4.714203   14.092842    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.661620    6.589427   14.934135    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853943    4.372449   14.898797    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.401535    6.227260   15.751003    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165309    8.456863   15.760875    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.112048    5.850273   16.567012    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879828    8.057657   16.591824    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756588    5.495859   17.434248    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562925    7.724239   17.454857    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.446212    5.156728   18.281486    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286754    7.366786   18.200956    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.196991    4.762464   19.021374    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970432    6.986878   18.949067    ( 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 01:45:41  -139.463849  -1.91
iter:   2 01:46:40  -141.901563  -2.01  -2.08
iter:   3 01:47:39  -140.466865  -2.29  -1.99
iter:   4 01:48:57  -137.459831  -3.03  -2.04
iter:   5 01:50:17  -137.399656  -3.48  -2.76
iter:   6 01:51:36  -137.368360c -4.04  -2.80
iter:   7 01:52:55  -137.359031c -4.30  -2.97
iter:   8 01:54:14  -137.355711c -4.23  -3.08
iter:   9 01:55:34  -137.353596c -4.79  -3.19
iter:  10 01:56:54  -137.352059c -5.15  -3.27
iter:  11 01:58:15  -137.350978c -4.99  -3.39
iter:  12 01:59:36  -137.350991c -5.32  -3.58
iter:  13 02:00:57  -137.350805c -5.75  -3.71
iter:  14 02:02:19  -137.350689c -5.73  -3.80
iter:  15 02:03:41  -137.350632c -6.03  -3.93
iter:  16 02:05:02  -137.350428c -6.25  -3.98
iter:  17 02:06:23  -137.350571c -6.47  -3.96
iter:  18 02:07:45  -137.350388c -6.72  -4.08c
iter:  19 02:09:18  -137.350372c -6.84  -4.19c
iter:  20 02:10:41  -137.350344c -6.84  -4.26c
iter:  21 02:12:03  -137.350321c -6.95  -4.36c
iter:  22 02:13:26  -137.350352c -7.30  -4.44c
iter:  23 02:14:49  -137.350497c -7.36  -4.51c
iter:  24 02:16:10  -137.350332c -7.28  -4.33c
iter:  25 02:17:34  -137.350374c -7.41c -4.58c

Converged after 25 iterations.

Dipole moment: (-156.887192, -0.366841, -0.068603) |e|*Ang

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

Kinetic:       -234.125181
Potential:      +31.741027
External:        +0.000000
XC:             +69.796603
Entropy (-ST):   -2.562303
Local:           -3.481672
--------------------------
Free energy:   -138.631526
Extrapolated:  -137.350374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39442    1.49537
  0   358     -0.38104    1.44323
  0   359     -0.35642    1.33918
  0   360     -0.33277    1.23066

  1   357     -0.33739    1.25241
  1   358     -0.31469    1.14350
  1   359     -0.29686    1.05530
  1   360     -0.27763    0.95924


Fermi level: -0.28579

No gap

Forces in eV/Ang:
  0 Pd    0.04992   -0.03524    0.07730
  1 Pd    0.05569    0.00362    0.05056
  2 Pd    0.01279    0.01863   -0.09302
  3 Pd   -0.01029   -0.00526   -0.05874
  4 Pd    0.01813   -0.01209   -0.14928
  5 Pd    0.02419   -0.02187   -0.12245
  6 Pd   -0.07557   -0.02411    0.08252
  7 Au   -0.05181    0.01446    0.00760
  8 Pd   -0.01392    0.00220    0.04562
  9 Pd   -0.02531   -0.01734    0.01399
 10 Pd   -0.02032    0.00967   -0.05777
 11 Pd   -0.03037    0.00291   -0.05231
 12 Pd    0.03279   -0.04391    0.05273
 13 Pd    0.03158   -0.05351    0.06820
 14 Au    0.04044    0.00665    0.04182
 15 Pd    0.00439    0.01493    0.12742
 16 Pd   -0.02029    0.01017   -0.06417
 17 Pd    0.00072    0.04144    0.00210
 18 Pd    0.03057   -0.01791    0.08480
 19 Pd    0.00488   -0.03192    0.08376
 20 Pd   -0.00333    0.03458    0.05277
 21 Au   -0.00435    0.03651    0.11915
 22 Pd   -0.03177    0.04493    0.00267
 23 Pd   -0.01650    0.02145   -0.07375
 24 Pd    0.04595   -0.06166   -0.03194
 25 Pd    0.02025   -0.05382    0.04219
 26 Pd   -0.05274   -0.00024   -0.04373
 27 Pd   -0.03080    0.04760   -0.06115
 28 Pd    0.01377   -0.02559   -0.11964
 29 Pd   -0.04371    0.04916   -0.12481
 30 Au   -0.05202    0.02254    0.01279
 31 Pd    0.01019    0.10743    0.12324
 32 Au    0.00827   -0.02797   -0.01393
 33 Pd    0.00671    0.06366    0.02424
 34 Au   -0.03359    0.02006   -0.08631
 35 Pd   -0.03524    0.06688   -0.05789
 36 Au    0.03900   -0.03458    0.10438
 37 Pd    0.04157    0.02361    0.06818
 38 Au   -0.00292   -0.04338    0.03849
 39 Pd    0.01131   -0.03721   -0.06667
 40 Pd    0.00507   -0.04157   -0.08248
 41 Pd    0.02961   -0.03219   -0.17302
 42 Pd    0.03871   -0.03271    0.04544
 43 Pd    0.05917   -0.02969    0.07251
 44 Au    0.01010   -0.00067    0.11208
 45 Pd   -0.00649   -0.04940    0.04746
 46 Au   -0.04713    0.03767   -0.03099
 47 Pd   -0.04291    0.03837   -0.01515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309157   -0.014891   10.045778    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.122648    2.212401   10.068219    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590244    4.030504   10.811186    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790764    1.837794   10.828857    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265446    3.698996   11.536483    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440217    1.509378   11.541164    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964531    3.326025   12.470755    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.155565    1.159575   12.451899    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699826    2.931679   13.252433    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923010    0.754242   13.248337    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366491    2.571952   14.097557    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599645    0.407362   14.087990    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072789    2.200552   14.922136    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285704    0.039413   14.952687    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787441    1.834259   15.737005    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584926    4.008618   15.731110    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515391    1.449996   16.545033    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307362    3.616205   16.541080    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200227    1.084225   17.458580    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970827    3.278915   17.447170    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877862    0.723274   18.206891    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.654442    2.941784   18.315518    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576929    0.369467   18.932293    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393071    2.542930   18.921252    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895195    4.362895   10.082011    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667045    6.546590   10.055345    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192624    8.426981   10.785541    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385250    6.207160   10.782502    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832600    8.079245   11.520051    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069524    5.849579   11.508960    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.510490    7.707924   12.437843    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747643    5.483169   12.443931    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.295633    7.310000   13.241934    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499195    5.074137   13.244994    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975205    6.967655   14.077273    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182527    4.714961   14.081972    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.669585    6.584024   14.951818    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857376    4.370332   14.905558    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.403335    6.218959   15.761475    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164215    8.457058   15.753294    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.118985    5.839810   16.555474    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886560    8.053743   16.569369    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762299    5.487851   17.455663    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573965    7.723530   17.485413    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.440288    5.163220   18.316993    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285364    7.365763   18.210739    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.191954    4.768350   19.017233    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962629    6.998603   18.933912    ( 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 02:19:33  -139.033070  -1.99
iter:   2 02:20:56  -143.641559  -2.02  -2.13
iter:   3 02:22:14  -139.143941  -2.34  -1.92
iter:   4 02:23:32  -137.488932  -3.14  -2.19
iter:   5 02:24:54  -137.439863  -3.63  -2.84
iter:   6 02:26:15  -137.419628c -4.09  -2.90
iter:   7 02:27:36  -137.415346c -4.42  -3.10
iter:   8 02:28:56  -137.413943c -4.56  -3.20
iter:   9 02:30:13  -137.414005c -4.92  -3.29
iter:  10 02:31:31  -137.413088c -5.18  -3.33
iter:  11 02:32:42  -137.411414c -5.23  -3.43
iter:  12 02:33:52  -137.410712c -5.35  -3.66
iter:  13 02:35:05  -137.410809c -5.94  -3.69
iter:  14 02:36:20  -137.410420c -6.01  -3.82
iter:  15 02:37:34  -137.410459c -5.88  -3.89
iter:  16 02:38:49  -137.410524c -6.30  -3.95
iter:  17 02:40:02  -137.410445c -6.66  -4.13c
iter:  18 02:41:16  -137.410395c -6.98  -4.24c
iter:  19 02:42:29  -137.410602c -6.71  -4.30c
iter:  20 02:43:42  -137.410497c -7.03  -4.41c
iter:  21 02:44:56  -137.410526c -7.42c -4.59c

Converged after 21 iterations.

Dipole moment: (-155.646157, 0.236202, -0.067839) |e|*Ang

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

Kinetic:       -237.891423
Potential:      +34.772967
External:        +0.000000
XC:             +70.454639
Entropy (-ST):   -2.545928
Local:           -3.473744
--------------------------
Free energy:   -138.683490
Extrapolated:  -137.410526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40636    1.49793
  0   358     -0.38755    1.42394
  0   359     -0.36462    1.32553
  0   360     -0.34267    1.22422

  1   357     -0.34614    1.24063
  1   358     -0.32547    1.14112
  1   359     -0.30609    1.04517
  1   360     -0.28470    0.93830


Fermi level: -0.29705

No gap

Forces in eV/Ang:
  0 Pd    0.01390   -0.01733   -0.00058
  1 Pd    0.01350   -0.01506   -0.01632
  2 Pd   -0.00495    0.00720   -0.00229
  3 Pd    0.00849   -0.01311   -0.00808
  4 Pd    0.00425   -0.00673   -0.05751
  5 Pd    0.01956   -0.02936   -0.04197
  6 Pd    0.00188    0.01498    0.03729
  7 Au   -0.00980   -0.03808    0.04318
  8 Pd   -0.01355    0.03794   -0.00229
  9 Pd   -0.03408   -0.00886   -0.01775
 10 Pd    0.00487    0.02928   -0.03818
 11 Pd   -0.02750   -0.02921   -0.07244
 12 Pd   -0.00576    0.00679    0.07865
 13 Pd   -0.00130   -0.05289    0.05666
 14 Au    0.00402   -0.01239    0.04577
 15 Pd    0.03091    0.01627    0.09326
 16 Pd    0.01056   -0.02439   -0.04938
 17 Pd    0.02445    0.01746   -0.05125
 18 Pd    0.00269   -0.01109   -0.01725
 19 Pd   -0.01388    0.00243    0.02772
 20 Pd    0.02753   -0.00374   -0.00755
 21 Au    0.01445    0.01783    0.05680
 22 Pd   -0.03415    0.02193    0.00563
 23 Pd   -0.03450    0.03345    0.03536
 24 Pd    0.03217   -0.00831   -0.00660
 25 Pd    0.01006   -0.01882   -0.00454
 26 Pd   -0.03750    0.01418    0.00738
 27 Pd   -0.03487    0.04268   -0.00874
 28 Pd    0.01641   -0.01864   -0.03286
 29 Pd    0.00185    0.01877   -0.04137
 30 Au    0.00384    0.00816    0.04154
 31 Pd   -0.00232    0.00104    0.05014
 32 Au   -0.03653    0.00665   -0.02922
 33 Pd   -0.02541    0.04639   -0.00584
 34 Au    0.00713   -0.01230   -0.08634
 35 Pd   -0.02327    0.04081   -0.04905
 36 Au    0.00982    0.00286    0.05933
 37 Pd    0.01803    0.03248    0.07040
 38 Au    0.00959   -0.01070    0.03477
 39 Pd    0.03838   -0.06190    0.01854
 40 Pd   -0.00066   -0.00164   -0.04531
 41 Pd   -0.00201   -0.02575   -0.07073
 42 Pd   -0.00749    0.02221    0.01403
 43 Pd    0.00827   -0.00936   -0.00585
 44 Au    0.02906   -0.01228    0.05762
 45 Pd    0.02334   -0.04835    0.00005
 46 Au   -0.02664    0.03468   -0.02949
 47 Pd   -0.01550    0.01493   -0.02504

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316353   -0.019990   10.052900    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132154    2.212393   10.074352    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590490    4.031642   10.805958    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791428    1.836524   10.826437    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264658    3.701996   11.511093    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.439062    1.509700   11.519962    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961486    3.330916   12.480951    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148630    1.158798   12.460029    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697975    2.937350   13.250455    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919419    0.753983   13.242659    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364897    2.576289   14.088769    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596903    0.406259   14.074598    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073465    2.199446   14.934945    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287666    0.032364   14.963724    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789617    1.833787   15.747896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588776    4.008882   15.750538    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516877    1.446297   16.535444    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312864    3.616641   16.533930    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204981    1.080366   17.469899    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969964    3.275121   17.462379    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879932    0.724256   18.208994    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.651573    2.946325   18.339592    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569754    0.374716   18.924204    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389026    2.546003   18.912933    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903959    4.355416   10.088674    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668814    6.535830   10.060573    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187185    8.428525   10.781459    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380044    6.212180   10.775089    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829924    8.077603   11.498040    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067478    5.852601   11.483954    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.505386    7.712139   12.446703    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744816    5.486030   12.455515    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.289807    7.309466   13.233226    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497324    5.078815   13.241691    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976071    6.967651   14.059282    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178629    4.718091   14.070986    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.674143    6.582864   14.966049    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860091    4.372535   14.916536    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.405889    6.214371   15.771114    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168520    8.450063   15.754429    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.122840    5.835100   16.545805    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888984    8.049287   16.553632    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762957    5.487584   17.468729    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579164    7.723082   17.499945    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.440382    5.165524   18.341658    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288111    7.360505   18.214494    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.187233    4.775147   19.011895    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957664    7.006126   18.921755    ( 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 02:46:43  -138.049393  -2.37
iter:   2 02:47:58  -138.664004  -2.52  -2.35
iter:   3 02:49:11  -138.677192  -2.83  -2.26
iter:   4 02:50:24  -137.442906  -3.45  -2.21
iter:   5 02:51:39  -137.438385  -4.25  -3.12
iter:   6 02:52:53  -137.433734c -4.46  -3.15
iter:   7 02:54:06  -137.430791c -4.76  -3.27
iter:   8 02:55:22  -137.430554c -5.04  -3.42
iter:   9 02:56:35  -137.429397c -5.31  -3.52
iter:  10 02:57:49  -137.436683c -5.15  -3.62
iter:  11 02:59:04  -137.428964c -5.51  -3.32
iter:  12 03:00:17  -137.428957c -6.05  -3.86
iter:  13 03:01:31  -137.429179c -6.00  -3.95
iter:  14 03:02:46  -137.429078c -6.31  -4.13c
iter:  15 03:04:00  -137.429124c -6.46  -4.22c
iter:  16 03:05:16  -137.428836c -6.46  -4.26c
iter:  17 03:06:30  -137.428964c -6.98  -4.15c
iter:  18 03:07:46  -137.428912c -7.31  -4.38c
iter:  19 03:08:48  -137.428880c -7.17  -4.55c
iter:  20 03:09:47  -137.428921c -7.53c -4.70c

Converged after 20 iterations.

Dipole moment: (-154.953334, 0.761380, -0.068204) |e|*Ang

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

Kinetic:       -240.064392
Potential:      +36.562372
External:        +0.000000
XC:             +70.815934
Entropy (-ST):   -2.538098
Local:           -3.473787
--------------------------
Free energy:   -138.697970
Extrapolated:  -137.428921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41384    1.49842
  0   358     -0.39205    1.41218
  0   359     -0.37035    1.31828
  0   360     -0.34898    1.21924

  1   357     -0.35155    1.23146
  1   358     -0.33344    1.14418
  1   359     -0.31233    1.03959
  1   360     -0.28886    0.92242


Fermi level: -0.30440

No gap

Forces in eV/Ang:
  0 Pd   -0.01932    0.00217   -0.02200
  1 Pd   -0.01690   -0.02398   -0.00997
  2 Pd    0.00231   -0.00905    0.02671
  3 Pd    0.01244   -0.01552    0.00982
  4 Pd    0.01170   -0.02104    0.01619
  5 Pd    0.02536   -0.02595    0.01488
  6 Pd   -0.00297   -0.01159    0.01645
  7 Au    0.01974    0.01687    0.02969
  8 Pd   -0.00095    0.00570    0.04092
  9 Pd   -0.02505    0.01545    0.02865
 10 Pd   -0.00961    0.01468   -0.01480
 11 Pd   -0.03490    0.01683   -0.03586
 12 Pd    0.00074   -0.00022    0.02056
 13 Pd    0.00592   -0.01405    0.02129
 14 Au    0.01293    0.00075   -0.02502
 15 Pd    0.02628   -0.00581    0.03687
 16 Pd    0.01358   -0.00560   -0.01738
 17 Pd   -0.00221   -0.00515   -0.02290
 18 Pd   -0.02418    0.00043   -0.04297
 19 Pd   -0.00735    0.02791    0.00847
 20 Pd    0.01920   -0.01059   -0.00973
 21 Au    0.01062    0.02149    0.00642
 22 Pd   -0.01268   -0.00072   -0.00164
 23 Pd   -0.02175    0.01976    0.03199
 24 Pd    0.00838    0.01512   -0.01173
 25 Pd    0.00244    0.02179   -0.00338
 26 Pd   -0.00927    0.01835    0.00809
 27 Pd   -0.02310    0.01614    0.00388
 28 Pd    0.03089   -0.01810    0.00446
 29 Pd    0.00969   -0.00262    0.00750
 30 Au   -0.00728   -0.02036   -0.00369
 31 Pd    0.01877   -0.01363    0.00329
 32 Au   -0.00571    0.00107    0.03121
 33 Pd   -0.02778    0.01903    0.01813
 34 Au   -0.01733   -0.01389   -0.04192
 35 Pd   -0.00896    0.02828   -0.03378
 36 Au   -0.00314   -0.00926    0.00820
 37 Pd    0.00940    0.00841    0.04805
 38 Au    0.01021   -0.00748   -0.00986
 39 Pd    0.03315   -0.04713   -0.01254
 40 Pd    0.00412    0.01033   -0.03367
 41 Pd   -0.00797   -0.00750   -0.01922
 42 Pd   -0.00537    0.02332    0.00694
 43 Pd   -0.02143   -0.00294   -0.01752
 44 Au    0.00105   -0.00709    0.01395
 45 Pd    0.01407   -0.01173   -0.00248
 46 Au    0.00164    0.00927   -0.01654
 47 Pd    0.01053   -0.00422   -0.00311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315167   -0.020324   10.051141    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.131573    2.209814   10.073772    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590823    4.030636   10.808212    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792940    1.834660   10.827237    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265758    3.700194   11.509549    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441772    1.506968   11.518921    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960944    3.330438   12.484190    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149700    1.159945   12.465018    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697527    2.938801   13.254583    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915944    0.755520   13.244977    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363709    2.578287   14.085676    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592896    0.407604   14.068782    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073756    2.199166   14.938702    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288664    0.029433   14.966684    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791484    1.833990   15.747169    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592152    4.008223   15.757630    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518014    1.445426   16.532484    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313140    3.616501   16.530774    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203081    1.079924   17.466833    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969313    3.277567   17.465318    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882420    0.723474   18.208078    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652201    2.949190   18.342988    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567417    0.375332   18.922926    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386149    2.548606   18.915380    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905997    4.356116   10.088220    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669192    6.536725   10.060419    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185530    8.430710   10.781920    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376944    6.214542   10.774631    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832715    8.075383   11.495755    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068344    5.852673   11.481521    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.504467    7.710602   12.448604    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746400    5.484827   12.457670    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287754    7.309935   13.235530    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493951    5.081975   13.243304    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974507    6.966171   14.052160    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177197    4.721674   14.065728    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.674691    6.581956   14.968308    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861504    4.373683   14.923247    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.407162    6.212890   15.771374    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172808    8.443869   15.753024    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123578    5.835580   16.540764    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888367    8.048180   16.549329    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762643    5.489904   17.471312    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577580    7.722450   17.499955    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.440655    5.165137   18.346120    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289871    7.358372   18.214700    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.186663    4.777058   19.009247    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958228    7.006622   18.919960    ( 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 03:11:13  -137.447700  -3.41
iter:   2 03:12:12  -137.436170  -4.16  -3.14
iter:   3 03:13:24  -137.452995c -4.67  -3.45
iter:   4 03:14:44  -137.432856c -5.01  -3.08
iter:   5 03:16:04  -137.433180c -5.51  -3.57
iter:   6 03:17:25  -137.432590c -5.62  -3.69
iter:   7 03:18:44  -137.432633c -5.68  -3.81
iter:   8 03:20:04  -137.432601c -6.09  -3.98
iter:   9 03:21:24  -137.432696c -6.36  -4.10c
iter:  10 03:22:45  -137.432589c -6.43  -4.08c
iter:  11 03:24:06  -137.432597c -6.44  -3.90
iter:  12 03:25:27  -137.432390c -6.93  -4.33c
iter:  13 03:26:47  -137.432469c -7.31  -4.42c
iter:  14 03:28:08  -137.432442c -7.34  -4.50c
iter:  15 03:29:28  -137.432454c -7.35  -4.66c
iter:  16 03:30:49  -137.432391c -7.60c -4.75c

Converged after 16 iterations.

Dipole moment: (-154.994482, 0.882638, -0.068943) |e|*Ang

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

Kinetic:       -240.396373
Potential:      +36.844411
External:        +0.000000
XC:             +70.857502
Entropy (-ST):   -2.538620
Local:           -3.468620
--------------------------
Free energy:   -138.701701
Extrapolated:  -137.432391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41520    1.49822
  0   358     -0.39432    1.41572
  0   359     -0.37172    1.31809
  0   360     -0.35035    1.21906

  1   357     -0.35290    1.23117
  1   358     -0.33512    1.14550
  1   359     -0.31370    1.03942
  1   360     -0.28970    0.91959


Fermi level: -0.30582

No gap

Forces in eV/Ang:
  0 Pd   -0.01418    0.00750   -0.00160
  1 Pd   -0.00864   -0.01277    0.00262
  2 Pd    0.00342   -0.01278    0.02360
  3 Pd    0.00654   -0.00432    0.01599
  4 Pd    0.00277   -0.00135    0.01423
  5 Pd    0.01448   -0.01283    0.01474
  6 Pd    0.01277    0.00175   -0.00225
  7 Au    0.00431   -0.00106   -0.00128
  8 Pd   -0.00215    0.00655    0.02066
  9 Pd   -0.00978    0.00715    0.01213
 10 Pd   -0.00584    0.00721    0.00061
 11 Pd   -0.00949   -0.00072   -0.01519
 12 Pd    0.00162    0.00643    0.02312
 13 Pd   -0.00655    0.00022    0.00954
 14 Au   -0.00100    0.00165    0.00223
 15 Pd    0.01652   -0.00016    0.02543
 16 Pd    0.00984   -0.00504    0.00179
 17 Pd   -0.00095   -0.00992   -0.00522
 18 Pd   -0.00909   -0.00204   -0.02860
 19 Pd    0.00190    0.00640    0.00723
 20 Pd   -0.00083    0.00393   -0.01657
 21 Au   -0.00627    0.00431   -0.00333
 22 Pd   -0.00337    0.00184   -0.00667
 23 Pd   -0.00750    0.00324    0.01092
 24 Pd    0.00152    0.00203    0.00126
 25 Pd    0.00012    0.01281   -0.00723
 26 Pd   -0.00050    0.00339    0.01681
 27 Pd   -0.00044    0.00085    0.01231
 28 Pd    0.00646   -0.00535    0.00056
 29 Pd   -0.00362   -0.00303   -0.00046
 30 Au    0.00510    0.00026   -0.00780
 31 Pd    0.00706   -0.02603   -0.00443
 32 Au   -0.00553    0.00504   -0.00193
 33 Pd   -0.01235   -0.00061    0.01308
 34 Au    0.00910   -0.00865   -0.02143
 35 Pd   -0.00064   -0.00242   -0.01932
 36 Au   -0.01585   -0.00155    0.00120
 37 Pd    0.00119    0.00388    0.02294
 38 Au   -0.00280   -0.00845    0.00849
 39 Pd    0.01807   -0.01179    0.00325
 40 Pd    0.00407    0.00440   -0.01640
 41 Pd   -0.00027    0.00097   -0.01532
 42 Pd    0.00203    0.01702    0.01166
 43 Pd   -0.01059   -0.00395   -0.00689
 44 Au   -0.00303    0.01385    0.00347
 45 Pd   -0.00232    0.01057   -0.00659
 46 Au    0.00590    0.00050   -0.01194
 47 Pd    0.01243   -0.00264    0.00319

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.535    27.534   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    127.291   127.291   1.1% |
Hamiltonian:                                17.480     0.107   0.0% |
 Atomic:                                     2.572     1.306   0.0% |
  XC Correction:                             1.266     1.266   0.0% |
 Calculate atomic Hamiltonians:              9.930     9.930   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 4.812     4.812   0.0% |
LCAO initialization:                        91.596     0.370   0.0% |
 LCAO eigensolver:                           6.310     0.001   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.401     0.401   0.0% |
  Potential matrix:                          5.792     5.792   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              83.581    83.581   0.7% |
 Set positions (LCAO WFS):                   1.336     0.314   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.699     0.699   0.0% |
  ST tci:                                    0.255     0.255   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.707     0.707   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               10914.962   539.225   4.8% |-|
 Davidson:                                9054.113  1661.306  14.8% |-----|
  Apply H:                                 956.098   938.762   8.4% |--|
   HMM T:                                   17.336    17.336   0.2% |
  Subspace diag:                          1571.883     0.041   0.0% |
   calc_h_matrix:                         1176.248   243.910   2.2% ||
    Apply H:                               932.338   914.417   8.1% |--|
     HMM T:                                 17.920    17.920   0.2% |
   diagonalize:                             34.876    34.876   0.3% |
   rotate_psi:                             360.718   360.718   3.2% ||
  calc. matrices:                         3447.633  1548.764  13.8% |-----|
   Apply H:                               1898.868  1864.461  16.6% |------|
    HMM T:                                  34.407    34.407   0.3% |
  diagonalize:                             804.240   804.240   7.2% |--|
  rotate_psi:                              612.952   612.952   5.5% |-|
 Density:                                  837.279     0.009   0.0% |
  Atomic density matrices:                   2.894     2.894   0.0% |
  Mix:                                     339.510   339.510   3.0% ||
  Multipole moments:                         0.127     0.127   0.0% |
  Pseudo density:                          494.738   494.730   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              456.383     2.768   0.0% |
  Atomic:                                   69.189    38.372   0.3% |
   XC Correction:                           30.818    30.818   0.3% |
  Calculate atomic Hamiltonians:           264.399   264.399   2.4% ||
  Communicate:                               0.702     0.702   0.0% |
  Poisson:                                   1.420     1.420   0.0% |
  XC 3D grid:                              117.905   117.905   1.1% |
 Orthonormalize:                            27.963     0.003   0.0% |
  calc_s_matrix:                             4.525     4.525   0.0% |
  inverse-cholesky:                          0.694     0.694   0.0% |
  projections:                              15.518    15.518   0.1% |
  rotate_psi_s:                              7.223     7.223   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      45.286    45.286   0.4% |
-------------------------------------------------------------------
Total:                                             11224.901 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 03:31:13 2023
