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

User:   lacmarco@node027.cluster
Date:   Thu Mar 23 21:20:22 2023
Arch:   x86_64
Pid:    67052
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: 222.12 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                 
                         Pd             Pd        
                   Pd             Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Au      Pd     Pd             
              Au      Au     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     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 Au     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 Au     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 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 21:23:08  -178.075671
iter:   2 21:24:02  -166.309696  -1.30  -1.20
iter:   3 21:25:14  -167.336250  -1.50  -1.27
iter:   4 21:26:26  -188.870205  -0.95  -1.28
iter:   5 21:27:41  -160.212942  -0.66  -1.27
iter:   6 21:28:54  -145.600342  -1.69  -1.68
iter:   7 21:30:07  -140.248633  -1.72  -1.79
iter:   8 21:31:19  -140.009917  -2.45  -1.81
iter:   9 21:32:22  -139.805053  -2.18  -1.89
iter:  10 21:33:24  -137.885024  -2.38  -1.97
iter:  11 21:34:27  -137.682430  -2.71  -2.12
iter:  12 21:35:30  -137.631509c -3.20  -2.18
iter:  13 21:36:33  -137.442006c -3.08  -2.23
iter:  14 21:37:36  -137.395975c -3.05  -2.32
iter:  15 21:38:40  -137.379706c -3.44  -2.41
iter:  16 21:39:43  -137.378721c -3.76  -2.51
iter:  17 21:40:46  -137.494554c -3.83  -2.56
iter:  18 21:41:48  -137.343958c -3.70  -2.46
iter:  19 21:42:51  -137.331889c -3.89  -2.72
iter:  20 21:43:54  -137.328918c -4.27  -2.83
iter:  21 21:44:56  -137.327157c -4.85  -2.92
iter:  22 21:45:59  -137.327949c -4.22  -3.00
iter:  23 21:47:02  -137.321502c -4.54  -3.09
iter:  24 21:48:04  -137.327028c -5.15  -3.30
iter:  25 21:49:07  -137.320857c -5.46  -3.21
iter:  26 21:50:10  -137.320130c -5.26  -3.44
iter:  27 21:51:12  -137.319969c -5.50  -3.74
iter:  28 21:52:14  -137.319934c -6.23  -3.88
iter:  29 21:53:17  -137.319927c -6.05  -3.94
iter:  30 21:54:20  -137.319986c -6.43  -3.98
iter:  31 21:55:23  -137.319992c -6.99  -4.10c
iter:  32 21:56:26  -137.320203c -6.89  -4.12c
iter:  33 21:57:29  -137.320067c -6.93  -4.04c
iter:  34 21:58:29  -137.320091c -6.90  -4.36c
iter:  35 21:59:23  -137.320051c -7.31  -4.55c
iter:  36 22:00:13  -137.320068c -8.16c -4.69c

Converged after 36 iterations.

Dipole moment: (-157.195994, 0.235077, -0.052119) |e|*Ang

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

Kinetic:       -228.404867
Potential:      +26.494295
External:        +0.000000
XC:             +69.331049
Entropy (-ST):   -2.595548
Local:           -3.442771
--------------------------
Free energy:   -138.617842
Extrapolated:  -137.320068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37426    1.49023
  0   358     -0.35937    1.43163
  0   359     -0.32923    1.30153
  0   360     -0.32003    1.25913

  1   357     -0.31077    1.21548
  1   358     -0.30147    1.17070
  1   359     -0.28846    1.10695
  1   360     -0.25714    0.95077


Fermi level: -0.26699

No gap

Forces in eV/Ang:
  0 Pd   -0.09171    0.02502    0.38539
  1 Pd    0.12661   -0.00154    0.34711
  2 Pd   -0.30277   -0.09995   -0.09757
  3 Pd    0.04246    0.12592    0.11453
  4 Au    0.27872   -0.19340   -0.93276
  5 Pd   -0.16590   -0.10456   -0.54539
  6 Pd    0.12945    0.06212    0.00035
  7 Pd    0.02968    0.01056   -0.17722
  8 Pd   -0.35997    0.00267   -0.05993
  9 Pd   -0.02563    0.06268    0.12838
 10 Au   -0.00391   -0.01296    0.07026
 11 Au   -0.38545   -0.15929   -0.02771
 12 Pd    0.42353    0.01688   -0.12784
 13 Au    0.31336   -0.25073    0.09457
 14 Pd   -0.24086    0.04478   -0.05915
 15 Pd   -0.33062    0.19245    0.00571
 16 Pd   -0.09458   -0.31656    0.22673
 17 Au    0.28645    0.19535    0.11856
 18 Pd    0.25856   -0.22437    0.39381
 19 Pd    0.10374    0.01074    0.22651
 20 Pd   -0.04822   -0.12823   -0.14388
 21 Au   -0.35658    0.09464    0.31057
 22 Pd   -0.08386   -0.15287   -0.37153
 23 Au    0.09784   -0.11481    0.28246
 24 Pd    0.11472   -0.04645    0.49821
 25 Pd   -0.08746   -0.05010    0.40163
 26 Au    0.21135    0.06363   -0.37461
 27 Au   -0.01876    0.07368   -0.64881
 28 Pd    0.03665   -0.06662   -0.32708
 29 Pd    0.30982   -0.00435   -0.18376
 30 Pd   -0.19547    0.13764   -0.26279
 31 Pd   -0.26282    0.03062   -0.10459
 32 Pd    0.27948    0.04427    0.28881
 33 Au   -0.30570    0.18645    0.28254
 34 Pd   -0.08730   -0.15716    0.11389
 35 Pd    0.43185    0.23481    0.16610
 36 Pd   -0.17816   -0.19922    0.07358
 37 Pd   -0.02580    0.01270   -0.12850
 38 Pd   -0.00369    0.12713    0.14645
 39 Pd    0.11361    0.00313    0.03748
 40 Pd    0.16619    0.11367    0.06983
 41 Pd   -0.03323   -0.12284    0.22214
 42 Pd   -0.04054    0.13043    0.18693
 43 Pd   -0.01291   -0.14352    0.35416
 44 Pd   -0.06371    0.32585   -0.03757
 45 Pd    0.05858   -0.01464   -0.12698
 46 Pd    0.06877    0.17876   -0.28633
 47 Pd   -0.07189    0.05474   -0.50041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.271714    0.002502   10.038539    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088733    2.198491   10.034711    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557830    4.020854   10.809629    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797167    1.844796   10.830840    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.308758    3.645068   11.545497    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469110    1.455308   11.584235    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.986610    3.304179   12.458195    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181447    1.100379   12.440438    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.654516    2.931794   13.271554    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892764    0.739150   13.290384    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382902    2.563790   14.103959    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.549561    0.350512   14.094162    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.118425    2.200333   14.903535    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.312222   -0.025073   14.925777    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768834    1.836683   15.729792    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555045    4.050094   15.736277    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476242    1.434107   16.577766    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.309530    3.683944   16.566949    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204335    1.076886   17.413861    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984039    3.299042   17.397131    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890505    0.720059   18.179478    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.654856    2.940991   18.224923    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579720    0.351154   18.976100    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.393077    2.553605   19.041499    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882731    4.392645   10.049821    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657698    6.590925   10.040163    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.199614    8.434502   10.781925    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.381417    6.236862   10.754506    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874923    8.055037   11.606066    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.107054    5.862619   11.620397    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544491    7.709022   12.431881    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742569    5.499674   12.447701    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.308834    7.333243   13.306427    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.455130    5.148817   13.305800    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964935    6.946660   14.108322    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.221664    4.787212   14.113543    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648629    6.576013   14.923678    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868678    4.398560   14.903469    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382924    6.242208   15.750352    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189840    8.428452   15.739455    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092691    5.874420   16.562076    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867935    8.049415   16.577307    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764798    5.509656   17.393173    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562746    7.680905   17.409896    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479329    5.162757   18.190110    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286743    7.327353   18.181168    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.185356    4.781607   18.984620    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966476    6.967850   18.963212    ( 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 22:01:31  -146.449842  -1.23
iter:   2 22:02:23  -154.054509  -1.45  -1.81
iter:   3 22:03:33  -144.646899  -1.73  -1.68
iter:   4 22:04:46  -138.642827  -2.44  -1.87
iter:   5 22:05:59  -138.201083  -2.64  -2.29
iter:   6 22:07:12  -137.870219  -3.23  -2.35
iter:   7 22:08:25  -137.792488  -3.27  -2.54
iter:   8 22:09:38  -137.787212c -3.65  -2.66
iter:   9 22:10:51  -137.755729c -3.77  -2.69
iter:  10 22:12:03  -137.734701c -4.33  -2.82
iter:  11 22:13:15  -137.730466c -4.54  -2.96
iter:  12 22:14:27  -137.726733c -4.25  -3.05
iter:  13 22:15:39  -137.728348c -4.79  -3.26
iter:  14 22:16:50  -137.728389c -4.97  -3.29
iter:  15 22:18:00  -137.727992c -5.14  -3.41
iter:  16 22:19:09  -137.727254c -5.23  -3.43
iter:  17 22:20:22  -137.725860c -5.36  -3.52
iter:  18 22:21:35  -137.725418c -5.50  -3.66
iter:  19 22:22:48  -137.725330c -6.08  -3.76
iter:  20 22:24:00  -137.725027c -5.92  -3.81
iter:  21 22:25:12  -137.725177c -6.23  -3.94
iter:  22 22:26:24  -137.724963c -6.42  -3.93
iter:  23 22:27:36  -137.724981c -6.85  -4.04c
iter:  24 22:28:48  -137.725109c -6.32  -4.13c
iter:  25 22:30:01  -137.725136c -6.79  -4.38c
iter:  26 22:31:14  -137.725129c -6.90  -4.50c
iter:  27 22:32:27  -137.725084c -7.09  -4.56c
iter:  28 22:33:39  -137.725104c -7.58c -4.62c

Converged after 28 iterations.

Dipole moment: (-151.247799, 0.784410, -0.043504) |e|*Ang

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

Kinetic:       -236.101381
Potential:      +32.855442
External:        +0.000000
XC:             +70.287504
Entropy (-ST):   -2.589033
Local:           -3.472151
--------------------------
Free energy:   -139.019620
Extrapolated:  -137.725104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38194    1.48103
  0   358     -0.36661    1.41999
  0   359     -0.33363    1.27546
  0   360     -0.32339    1.22753

  1   357     -0.31702    1.19709
  1   358     -0.31421    1.18357
  1   359     -0.29394    1.08414
  1   360     -0.26514    0.94043


Fermi level: -0.27707

No gap

Forces in eV/Ang:
  0 Pd   -0.02782    0.05323    0.13753
  1 Pd    0.20456   -0.06543    0.05237
  2 Pd    0.03027   -0.00452    0.05347
  3 Pd    0.02576   -0.03342    0.03165
  4 Au   -0.17711    0.17700   -0.29537
  5 Pd   -0.11614    0.05813   -0.19273
  6 Pd   -0.08352    0.02050    0.06744
  7 Pd   -0.03060   -0.01762    0.06415
  8 Pd    0.01803   -0.01528    0.00452
  9 Pd   -0.06834   -0.09153   -0.09920
 10 Au    0.01220    0.01865   -0.08112
 11 Au    0.04218   -0.03369   -0.00271
 12 Pd   -0.01007    0.01916   -0.00584
 13 Au   -0.08722    0.04931    0.02155
 14 Pd    0.03182    0.05042    0.09292
 15 Pd   -0.07378   -0.09303    0.15743
 16 Pd    0.03966   -0.01805    0.02222
 17 Au   -0.01178   -0.13342   -0.01366
 18 Pd    0.05655   -0.02525    0.18873
 19 Pd    0.04224    0.01323    0.14158
 20 Pd   -0.01648   -0.02111   -0.04483
 21 Au   -0.02203    0.06654    0.18710
 22 Pd   -0.06705   -0.05930   -0.12614
 23 Au   -0.01307    0.00321    0.03563
 24 Pd    0.03188   -0.04234    0.18394
 25 Pd   -0.08345   -0.05148    0.15410
 26 Au    0.13188   -0.07418   -0.16101
 27 Au    0.10470   -0.10090   -0.13615
 28 Pd   -0.08312    0.03663   -0.19090
 29 Pd   -0.06948    0.07608   -0.14903
 30 Pd   -0.01417    0.04898    0.08747
 31 Pd   -0.05223    0.08614    0.09876
 32 Pd    0.09181   -0.06571   -0.16272
 33 Au    0.16879   -0.00253   -0.20717
 34 Pd    0.02461    0.00837    0.01538
 35 Pd   -0.03764   -0.03510   -0.11683
 36 Pd   -0.13990    0.09806    0.06283
 37 Pd    0.00097    0.02524    0.04877
 38 Pd    0.01524   -0.03853    0.08547
 39 Pd    0.12051    0.00849    0.04535
 40 Pd    0.11797    0.02375   -0.04429
 41 Pd    0.04363   -0.02881   -0.07759
 42 Pd   -0.00307    0.00883    0.17095
 43 Pd    0.00389   -0.04619    0.19924
 44 Pd   -0.04553    0.01552    0.02032
 45 Pd    0.00402   -0.00685   -0.02382
 46 Pd    0.02305    0.12099   -0.09890
 47 Pd   -0.05343    0.01797   -0.17290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.266643    0.009250   10.062275    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115265    2.190770   10.047683    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.555441    4.018359   10.813998    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801028    1.843342   10.836809    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.293415    3.662074   11.492458    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452200    1.460087   11.550868    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979335    3.307810   12.466130    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178433    1.098514   12.444497    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.649565    2.930050   13.270909    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884228    0.729622   13.281245    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384259    2.565727   14.095804    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.546949    0.343423   14.093299    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.125560    2.202917   14.900338    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.308124   -0.024202   14.930167    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767844    1.843488   15.739553    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.539878    4.042939   15.754894    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479046    1.425768   16.584831    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313772    3.672098   16.567672    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216061    1.069511   17.443780    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991041    3.300808   17.418222    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887621    0.715059   18.171382    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.645263    2.950671   18.253015    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570192    0.341181   18.953976    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.393462    2.551727   19.051234    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888732    4.386756   10.081227    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.646172    6.583890   10.066165    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.219267    8.427033   10.755642    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.393355    6.226449   10.725758    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865872    8.058034   11.577202    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.104972    5.871476   11.599270    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538986    7.717482   12.437001    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.731267    5.510400   12.457256    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.325115    7.326389   13.292973    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.468966    5.152182   13.286998    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966113    6.944556   14.112367    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.225723    4.787698   14.103073    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.628685    6.583626   14.932509    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868286    4.401777   14.906678    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384642    6.240176   15.763274    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.206237    8.429512   15.745521    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109822    5.879444   16.558241    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872410    8.043616   16.572549    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763641    5.513255   17.416939    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562950    7.672656   17.440271    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472725    5.170982   18.191760    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288366    7.326260   18.175874    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.189416    4.799340   18.967371    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958784    6.971038   18.933060    ( 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 22:35:26  -139.774638  -1.87
iter:   2 22:36:37  -138.602340  -2.17  -2.11
iter:   3 22:37:49  -137.959867  -2.94  -2.36
iter:   4 22:39:00  -138.003889  -3.52  -2.64
iter:   5 22:40:09  -137.937391c -3.73  -2.57
iter:   6 22:41:09  -137.846820c -3.82  -2.66
iter:   7 22:42:22  -137.839254c -4.25  -3.00
iter:   8 22:43:36  -137.836919c -4.36  -3.11
iter:   9 22:44:49  -137.836665c -4.97  -3.24
iter:  10 22:46:00  -137.837291c -5.02  -3.30
iter:  11 22:47:11  -137.835983c -5.05  -3.34
iter:  12 22:48:24  -137.834809c -5.17  -3.46
iter:  13 22:49:37  -137.834906c -5.59  -3.65
iter:  14 22:50:50  -137.834723c -5.67  -3.76
iter:  15 22:52:04  -137.834473c -5.89  -3.89
iter:  16 22:53:17  -137.834467c -6.14  -3.97
iter:  17 22:54:29  -137.834344c -6.27  -3.95
iter:  18 22:55:41  -137.834216c -6.72  -3.94
iter:  19 22:56:55  -137.834190c -6.75  -4.10c
iter:  20 22:58:07  -137.834176c -6.72  -4.16c
iter:  21 22:59:21  -137.834190c -6.65  -4.26c
iter:  22 23:00:34  -137.834204c -7.18  -4.47c
iter:  23 23:01:47  -137.834197c -7.35  -4.62c
iter:  24 23:03:00  -137.834196c -7.43c -4.72c

Converged after 24 iterations.

Dipole moment: (-152.579341, 0.196192, -0.038789) |e|*Ang

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

Kinetic:       -238.947938
Potential:      +35.136098
External:        +0.000000
XC:             +70.714718
Entropy (-ST):   -2.574728
Local:           -3.449709
--------------------------
Free energy:   -139.121560
Extrapolated:  -137.834196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38878    1.48032
  0   358     -0.37006    1.40516
  0   359     -0.33695    1.25824
  0   360     -0.32754    1.21384

  1   357     -0.32459    1.19974
  1   358     -0.31898    1.17265
  1   359     -0.29805    1.06965
  1   360     -0.26868    0.92303


Fermi level: -0.28410

No gap

Forces in eV/Ang:
  0 Pd    0.03921   -0.00353    0.06632
  1 Pd    0.12198   -0.05394    0.04085
  2 Pd    0.00362    0.03170    0.02176
  3 Pd    0.00054   -0.03324    0.00464
  4 Au   -0.02563   -0.03848   -0.14628
  5 Pd   -0.02998    0.04494   -0.03845
  6 Pd   -0.11416    0.00802    0.05912
  7 Pd   -0.03073    0.03580    0.01409
  8 Pd    0.04321    0.00625    0.05841
  9 Pd   -0.00920   -0.04197   -0.05112
 10 Au   -0.03005    0.03387   -0.10413
 11 Au    0.00547    0.09140   -0.07268
 12 Pd   -0.04762   -0.01997    0.05593
 13 Au    0.02912   -0.00847    0.07692
 14 Pd    0.06704    0.01547    0.04299
 15 Pd    0.03726   -0.01886    0.01205
 16 Pd    0.04286    0.04371   -0.00822
 17 Au   -0.01659   -0.08643   -0.03581
 18 Pd   -0.01742    0.00793    0.06605
 19 Pd   -0.00827    0.00888    0.06618
 20 Pd    0.03229    0.04118    0.01055
 21 Au    0.06020   -0.00412    0.15285
 22 Pd   -0.05897    0.00460   -0.01394
 23 Au   -0.03663    0.03279   -0.01678
 24 Pd    0.00827   -0.03590    0.07251
 25 Pd   -0.00407   -0.03721    0.07341
 26 Au   -0.03039   -0.05219   -0.13371
 27 Au    0.00014    0.07748   -0.11636
 28 Pd   -0.01421    0.04554   -0.06159
 29 Pd   -0.05185    0.01993   -0.08883
 30 Pd    0.02935   -0.01012    0.08504
 31 Pd    0.02307    0.04356    0.15892
 32 Pd   -0.02957   -0.00327   -0.09236
 33 Au    0.02442    0.02458    0.00998
 34 Pd   -0.01274    0.03098   -0.07334
 35 Pd   -0.07638   -0.04926   -0.07428
 36 Pd    0.08406   -0.03214    0.03839
 37 Pd    0.00577   -0.00925    0.06806
 38 Pd   -0.01706   -0.04463   -0.06249
 39 Pd   -0.02744    0.00714   -0.05798
 40 Pd   -0.01452   -0.08916   -0.12896
 41 Pd    0.06401    0.04347   -0.11707
 42 Pd    0.02750   -0.02771    0.11532
 43 Pd    0.02357    0.00898    0.07506
 44 Pd    0.00541   -0.08238    0.05118
 45 Pd   -0.02320   -0.00324    0.00002
 46 Pd   -0.02135    0.05461   -0.05339
 47 Pd   -0.03031    0.02307   -0.00052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.269290    0.011801   10.085017    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.144850    2.179845   10.061951    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552325    4.020950   10.818080    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803096    1.839097   10.840970    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285742    3.662073   11.441290    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.439394    1.467577   11.526652    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961174    3.311013   12.477870    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173057    1.102911   12.446670    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.650505    2.930229   13.278420    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879110    0.720197   13.271252    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380524    2.571243   14.078185    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.543286    0.352056   14.082365    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.125463    2.201311   14.905836    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.313259   -0.027215   14.943766    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774868    1.848935   15.749252    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.535935    4.038920   15.764480    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485496    1.425732   16.588596    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315680    3.656529   16.563914    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220753    1.065595   17.469156    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993708    3.302906   17.438456    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890580    0.717700   18.168232    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.646697    2.954974   18.289239    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557079    0.336319   18.939477    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389266    2.554604   19.055390    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893423    4.378775   10.109051    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.639991    6.575210   10.091008    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.225037    8.417027   10.722342    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.398228    6.233726   10.691513    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860367    8.065189   11.553484    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.099414    5.877993   11.576172    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539150    7.720792   12.448962    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727519    5.521364   12.482953    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.330176    7.323428   13.276696    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.475599    5.158707   13.282967    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964040    6.946713   14.104630    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.220316    4.782936   14.089555    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.630709    6.580529   14.942315    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868718    4.401924   14.916586    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382908    6.234080   15.761091    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.210210    8.431000   15.740154    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116398    5.869867   16.538905    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883102    8.046292   16.555836    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766713    5.511960   17.444939    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566275    7.669222   17.466775    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470167    5.165554   18.199403    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286258    7.325213   18.172551    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.188683    4.816104   18.950051    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950620    6.976131   18.915978    ( 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 23:04:48  -138.523910  -2.09
iter:   2 23:06:09  -138.379697  -2.51  -2.32
iter:   3 23:07:21  -138.202732c -3.15  -2.46
iter:   4 23:08:35  -137.956838  -3.59  -2.48
iter:   5 23:09:45  -137.907397c -4.11  -2.79
iter:   6 23:10:59  -137.900061c -4.17  -3.05
iter:   7 23:12:14  -137.897964c -4.43  -3.17
iter:   8 23:13:29  -137.897649c -4.84  -3.29
iter:   9 23:14:44  -137.896206c -4.93  -3.38
iter:  10 23:15:58  -137.896760c -5.05  -3.58
iter:  11 23:17:13  -137.896405c -5.54  -3.62
iter:  12 23:18:25  -137.895757c -5.86  -3.66
iter:  13 23:19:24  -137.895768c -5.90  -3.85
iter:  14 23:20:28  -137.895650c -6.04  -4.00
iter:  15 23:21:33  -137.895644c -6.26  -4.13c
iter:  16 23:22:38  -137.895588c -6.65  -4.19c
iter:  17 23:23:42  -137.895653c -6.87  -4.23c
iter:  18 23:24:46  -137.895581c -7.02  -4.17c
iter:  19 23:25:51  -137.895597c -6.91  -4.32c
iter:  20 23:27:01  -137.895627c -7.23  -4.46c
iter:  21 23:28:05  -137.895624c -7.41c -4.54c

Converged after 21 iterations.

Dipole moment: (-153.065498, 0.279821, -0.035081) |e|*Ang

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

Kinetic:       -241.549355
Potential:      +37.228473
External:        +0.000000
XC:             +71.145554
Entropy (-ST):   -2.560924
Local:           -3.439834
--------------------------
Free energy:   -139.176086
Extrapolated:  -137.895624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39878    1.48104
  0   358     -0.37722    1.39400
  0   359     -0.34271    1.23922
  0   360     -0.33625    1.20854

  1   357     -0.33389    1.19725
  1   358     -0.32604    1.15928
  1   359     -0.30583    1.05950
  1   360     -0.27549    0.90813


Fermi level: -0.29392

No gap

Forces in eV/Ang:
  0 Pd    0.01993   -0.00014   -0.01738
  1 Pd    0.03766   -0.02200   -0.01391
  2 Pd    0.00698    0.06132    0.03773
  3 Pd   -0.01085   -0.00400    0.01834
  4 Au    0.00459   -0.03224   -0.04257
  5 Pd    0.04046    0.00540    0.04455
  6 Pd   -0.01717    0.00641    0.06106
  7 Pd   -0.00782    0.01501    0.03761
  8 Pd   -0.03201    0.05474    0.02609
  9 Pd   -0.01618    0.03329   -0.01999
 10 Au    0.00058   -0.00534   -0.05757
 11 Au    0.05048    0.03844   -0.04800
 12 Pd   -0.02875   -0.03277    0.06317
 13 Au   -0.00620    0.02287    0.04260
 14 Pd    0.03071   -0.00490    0.02754
 15 Pd    0.06989   -0.00808    0.01286
 16 Pd    0.03151    0.04752   -0.04832
 17 Au   -0.02259   -0.02145   -0.04003
 18 Pd   -0.03318    0.02418   -0.00059
 19 Pd    0.00387   -0.00848    0.01138
 20 Pd    0.02434    0.03461   -0.00115
 21 Au    0.03515   -0.01960    0.05238
 22 Pd   -0.02828    0.02207    0.04733
 23 Au   -0.01101    0.02828   -0.01391
 24 Pd    0.00264   -0.00656    0.01964
 25 Pd    0.02512   -0.02064    0.01971
 26 Au   -0.04521   -0.01822   -0.05768
 27 Au   -0.05008    0.01294   -0.02548
 28 Pd    0.02784    0.00499    0.02833
 29 Pd   -0.02092   -0.03506   -0.01418
 30 Pd    0.02598   -0.00427    0.06984
 31 Pd    0.01180   -0.02463    0.08543
 32 Pd   -0.08179    0.02726   -0.05988
 33 Au   -0.00019    0.00445   -0.02390
 34 Pd   -0.00844    0.02220   -0.06743
 35 Pd   -0.06139   -0.02246   -0.05194
 36 Pd    0.08496    0.00648    0.05316
 37 Pd   -0.00766   -0.02780    0.05634
 38 Pd    0.01584   -0.04836   -0.03740
 39 Pd   -0.02873   -0.01812   -0.03574
 40 Pd   -0.05104   -0.03046   -0.07986
 41 Pd    0.00997   -0.00124   -0.07673
 42 Pd    0.01202   -0.01561    0.02959
 43 Pd    0.01466    0.01401   -0.01373
 44 Pd    0.04527   -0.07374    0.01847
 45 Pd   -0.00491   -0.00116   -0.03332
 46 Pd   -0.03657    0.00042   -0.01918
 47 Pd   -0.02062    0.02246    0.01235

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.271633    0.013328   10.091485    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.160110    2.173495   10.065539    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551672    4.029307   10.824507    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802676    1.837740   10.845430    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.283178    3.659712   11.415463    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.439548    1.470309   11.521880    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954356    3.313196   12.489765    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170522    1.105611   12.452480    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.644843    2.937519   13.283299    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874568    0.721601   13.265433    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380034    2.571883   14.065691    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.548277    0.357715   14.073389    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.123420    2.196904   14.914876    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.313512   -0.025089   14.953193    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779854    1.850445   15.756281    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.541827    4.036365   15.770891    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491329    1.430368   16.584235    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.314182    3.649127   16.558019    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219394    1.066578   17.479370    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996009    3.302447   17.447642    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893997    0.721986   18.165964    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.649672    2.954759   18.308472    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548992    0.336596   18.939046    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.387167    2.558551   19.056325    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895843    4.375309   10.122967    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.640330    6.569499   10.103346    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.223298    8.411554   10.703103    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.394043    6.235622   10.675565    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861833    8.067618   11.547698    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.095766    5.875782   11.566106    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541538    7.722390   12.461148    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726192    5.521828   12.501032    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.322934    7.325664   13.263848    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.478281    5.161516   13.276745    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962450    6.949560   14.094645    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.212297    4.779454   14.078531    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.639502    6.581474   14.953017    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867645    4.398636   14.926510    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384968    6.226190   15.757700    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.209688    8.428979   15.735124    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113562    5.864716   16.523634    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887214    8.045570   16.541709    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768730    5.510351   17.458498    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568961    7.668953   17.475401    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474763    5.156219   18.203643    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285515    7.324653   18.166281    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.184254    4.822498   18.940818    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.944877    6.980816   18.908801    ( 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 23:29:41  -138.004005  -2.56
iter:   2 23:30:45  -138.063675  -3.28  -2.79
iter:   3 23:31:49  -138.122313c -3.57  -2.67
iter:   4 23:32:54  -137.923984c -4.06  -2.57
iter:   5 23:33:57  -137.920384c -4.63  -3.20
iter:   6 23:35:02  -137.919497c -4.69  -3.30
iter:   7 23:36:05  -137.918725c -4.95  -3.43
iter:   8 23:37:09  -137.918393c -5.31  -3.55
iter:   9 23:38:14  -137.917962c -5.35  -3.70
iter:  10 23:39:19  -137.918080c -5.66  -3.80
iter:  11 23:40:24  -137.917651c -6.02  -3.80
iter:  12 23:41:29  -137.917592c -6.28  -4.03c
iter:  13 23:42:33  -137.917553c -6.27  -4.15c
iter:  14 23:43:38  -137.917492c -6.46  -4.37c
iter:  15 23:44:41  -137.917503c -6.94  -4.46c
iter:  16 23:45:46  -137.917499c -7.26  -4.51c
iter:  17 23:46:54  -137.917542c -7.29  -4.52c
iter:  18 23:47:58  -137.917585c -7.39  -4.60c
iter:  19 23:49:03  -137.917587c -7.71c -4.75c

Converged after 19 iterations.

Dipole moment: (-153.131449, 0.276055, -0.033250) |e|*Ang

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

Kinetic:       -242.410248
Potential:      +37.912062
External:        +0.000000
XC:             +71.284406
Entropy (-ST):   -2.555367
Local:           -3.426123
--------------------------
Free energy:   -139.195270
Extrapolated:  -137.917587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40560    1.48428
  0   358     -0.38196    1.38876
  0   359     -0.34747    1.23350
  0   360     -0.34217    1.20830

  1   357     -0.33995    1.19768
  1   358     -0.33003    1.14955
  1   359     -0.31073    1.05413
  1   360     -0.28053    0.90348


Fermi level: -0.29989

No gap

Forces in eV/Ang:
  0 Pd   -0.00055    0.00950   -0.02713
  1 Pd   -0.00716    0.00579   -0.01172
  2 Pd    0.00256   -0.00127    0.02123
  3 Pd    0.01772   -0.00417    0.02471
  4 Au    0.02812   -0.02906   -0.02042
  5 Pd    0.02126    0.00984    0.03578
  6 Pd   -0.00903   -0.00408    0.01813
  7 Pd    0.01582    0.01312   -0.00833
  8 Pd   -0.01062    0.01828    0.02536
  9 Pd    0.01294    0.02109   -0.00056
 10 Au   -0.00957    0.01643   -0.03426
 11 Au   -0.01319    0.02442   -0.01967
 12 Pd   -0.00169   -0.01324    0.04699
 13 Au    0.00999   -0.00040    0.03311
 14 Pd    0.02131   -0.02123   -0.00157
 15 Pd    0.03083    0.00356   -0.00517
 16 Pd   -0.01404    0.00555   -0.00225
 17 Au    0.01449    0.00254   -0.02544
 18 Pd   -0.01011    0.01160    0.00097
 19 Pd   -0.00320    0.00635    0.01230
 20 Pd   -0.00143    0.00723   -0.00682
 21 Au    0.00467   -0.00369    0.01219
 22 Pd    0.00098    0.00576    0.01338
 23 Au    0.00317    0.00099    0.00289
 24 Pd   -0.00598    0.00518    0.00864
 25 Pd   -0.00308    0.01069    0.00903
 26 Au    0.00443   -0.02503   -0.00912
 27 Au   -0.01232   -0.00971   -0.00691
 28 Pd    0.00276   -0.01153    0.03157
 29 Pd   -0.01041   -0.01607   -0.00668
 30 Pd    0.00531   -0.00558    0.00764
 31 Pd   -0.00549   -0.00454    0.03358
 32 Pd   -0.03378    0.02460   -0.03071
 33 Au   -0.01312   -0.01764    0.00317
 34 Pd   -0.01188    0.01166   -0.04347
 35 Pd   -0.01941    0.00473   -0.03174
 36 Pd    0.03481   -0.01598    0.03291
 37 Pd   -0.00869    0.00681    0.05189
 38 Pd    0.00870   -0.00972   -0.03193
 39 Pd   -0.00955   -0.01712   -0.02451
 40 Pd   -0.01635   -0.00302   -0.02029
 41 Pd   -0.00584   -0.00461   -0.00810
 42 Pd   -0.00043   -0.00169    0.00986
 43 Pd   -0.00362   -0.00122   -0.00725
 44 Pd    0.01318   -0.01082    0.00843
 45 Pd   -0.00132    0.01334   -0.03103
 46 Pd   -0.00555   -0.01275   -0.00861
 47 Pd   -0.00778    0.00964   -0.01700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.271991    0.015675   10.091927    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166339    2.171590   10.066311    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551616    4.031302   10.829782    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805483    1.836437   10.850757    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285102    3.656052   11.399775    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440913    1.473177   11.522457    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949806    3.313572   12.496637    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171660    1.108321   12.453214    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.641627    2.941965   13.288608    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874427    0.723882   13.262676    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378415    2.574847   14.055991    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.547394    0.362749   14.067571    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.123016    2.193919   14.924144    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.314956   -0.024638   14.961430    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784596    1.848493   15.759057    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.546693    4.035489   15.773548    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491367    1.431899   16.583383    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316204    3.645918   16.552623    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218540    1.067871   17.485400    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996727    3.303470   17.454225    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894659    0.723989   18.163717    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.650645    2.955012   18.318951    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545721    0.336624   18.938730    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.386860    2.559779   19.057785    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896228    4.374355   10.131278    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.638908    6.568643   10.110809    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.225035    8.405471   10.693352    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.392213    6.234395   10.666843    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861723    8.067174   11.547675    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.092810    5.873806   11.559942    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542620    7.722703   12.466463    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.724166    5.522568   12.512618    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.317431    7.329191   13.254242    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.478410    5.160223   13.274065    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960304    6.952000   14.085582    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.207283    4.778959   14.069621    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.645668    6.579791   14.961657    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866111    4.398979   14.937371    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386788    6.222238   15.752900    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.209434    8.426122   15.730373    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111894    5.862735   16.515422    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888309    8.044500   16.535604    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769289    5.509827   17.466465    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569330    7.668014   17.479923    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477316    5.152399   18.206490    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285113    7.326312   18.159658    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.182508    4.824336   18.935174    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.941331    6.983901   18.901690    ( 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 23:50:36  -137.948549  -2.96
iter:   2 23:51:39  -138.195895  -3.61  -3.04
iter:   3 23:52:42  -137.929105c -3.98  -2.52
iter:   4 23:53:45  -137.925900c -4.69  -3.29
iter:   5 23:54:45  -137.924544c -5.05  -3.45
iter:   6 23:55:47  -137.924115c -5.19  -3.52
iter:   7 23:56:48  -137.923887c -5.37  -3.66
iter:   8 23:57:50  -137.924005c -5.70  -3.80
iter:   9 23:58:52  -137.925261c -5.80  -3.87
iter:  10 23:59:52  -137.923789c -5.91  -3.58
iter:  11 00:00:44  -137.923611c -6.30  -4.08c
iter:  12 00:01:37  -137.923668c -6.48  -4.16c
iter:  13 00:02:30  -137.923609c -6.85  -4.24c
iter:  14 00:03:22  -137.923599c -6.98  -4.34c
iter:  15 00:04:15  -137.923655c -6.90  -4.46c
iter:  16 00:05:07  -137.923582c -7.15  -4.16c
iter:  17 00:05:59  -137.923547c -7.51c -4.63c

Converged after 17 iterations.

Dipole moment: (-153.490433, 0.231392, -0.032804) |e|*Ang

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

Kinetic:       -242.422460
Potential:      +37.889920
External:        +0.000000
XC:             +71.321223
Entropy (-ST):   -2.553720
Local:           -3.435371
--------------------------
Free energy:   -139.200407
Extrapolated:  -137.923547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40846    1.48651
  0   358     -0.38386    1.38716
  0   359     -0.34975    1.23352
  0   360     -0.34388    1.20558

  1   357     -0.34221    1.19757
  1   358     -0.33071    1.14174
  1   359     -0.31241    1.05117
  1   360     -0.28303    0.90461


Fermi level: -0.30217

No gap

Forces in eV/Ang:
  0 Pd    0.00084   -0.00190   -0.00764
  1 Pd    0.01033   -0.00936   -0.01235
  2 Pd   -0.00938   -0.00411    0.01179
  3 Pd    0.00293    0.00258    0.02288
  4 Au    0.01546   -0.00396    0.00159
  5 Pd    0.02040   -0.00517    0.02413
  6 Pd    0.00960   -0.00564    0.01756
  7 Pd    0.01925   -0.00768   -0.00539
  8 Pd   -0.02508    0.02284    0.02348
  9 Pd   -0.01122    0.01642    0.00074
 10 Au    0.01546   -0.01158    0.00535
 11 Au    0.00915   -0.01445    0.01658
 12 Pd    0.00981   -0.00581    0.01534
 13 Au   -0.01092    0.01287   -0.00737
 14 Pd    0.00123   -0.00352    0.00822
 15 Pd    0.01126   -0.00378    0.01348
 16 Pd   -0.01296    0.00469    0.00153
 17 Au    0.00071    0.00901   -0.00670
 18 Pd   -0.00876    0.01007   -0.00042
 19 Pd    0.00660    0.00384    0.00846
 20 Pd   -0.00327    0.00395   -0.01388
 21 Au   -0.00431    0.00092   -0.01955
 22 Pd    0.00481    0.00341   -0.00030
 23 Au    0.00845   -0.00299   -0.01000
 24 Pd    0.00410    0.00435    0.00775
 25 Pd   -0.00587    0.00804    0.00858
 26 Au    0.00029    0.00673    0.01355
 27 Au   -0.01487   -0.00683    0.01032
 28 Pd    0.00456   -0.01381    0.02701
 29 Pd   -0.00441   -0.02034   -0.00005
 30 Pd    0.00827    0.00289   -0.00140
 31 Pd   -0.00584   -0.00922    0.01401
 32 Pd   -0.02129    0.01937   -0.02399
 33 Au   -0.01275    0.00467   -0.00642
 34 Pd   -0.01065    0.00155   -0.01060
 35 Pd    0.00443    0.01262   -0.02002
 36 Pd    0.00275    0.00173    0.01064
 37 Pd   -0.00694    0.00303    0.02687
 38 Pd    0.00998   -0.00371   -0.01967
 39 Pd    0.00380   -0.00955   -0.02430
 40 Pd   -0.01206    0.00878   -0.01174
 41 Pd   -0.00527   -0.00561   -0.00880
 42 Pd    0.00081   -0.00418    0.00299
 43 Pd   -0.00651   -0.00397   -0.00764
 44 Pd    0.01166    0.00118   -0.01190
 45 Pd   -0.00019    0.00313   -0.02718
 46 Pd   -0.00117   -0.00797   -0.00925
 47 Pd   -0.00924    0.00169   -0.01224

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.817    28.817   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    117.614   117.614   1.2% |
Hamiltonian:                                19.951     0.082   0.0% |
 Atomic:                                     4.590     3.534   0.0% |
  XC Correction:                             1.057     1.057   0.0% |
 Calculate atomic Hamiltonians:             10.396    10.396   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.820     4.820   0.0% |
LCAO initialization:                        90.682     0.282   0.0% |
 LCAO eigensolver:                           5.863     0.001   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.212     0.212   0.0% |
  Orbital Layouts:                           0.338     0.338   0.0% |
  Potential matrix:                          5.208     5.208   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              83.241    83.241   0.8% |
 Set positions (LCAO WFS):                   1.296     0.444   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.592     0.592   0.0% |
  ST tci:                                    0.210     0.210   0.0% |
  mktci:                                     0.049     0.049   0.0% |
PWDescriptor:                                0.645     0.645   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                9652.125   361.867   3.6% ||
 Davidson:                                7993.782  1430.746  14.4% |-----|
  Apply H:                                 815.261   798.803   8.0% |--|
   HMM T:                                   16.458    16.458   0.2% |
  Subspace diag:                          1385.631     0.040   0.0% |
   calc_h_matrix:                         1055.244   228.974   2.3% ||
    Apply H:                               826.270   809.134   8.1% |--|
     HMM T:                                 17.136    17.136   0.2% |
   diagonalize:                             24.305    24.305   0.2% |
   rotate_psi:                             306.042   306.042   3.1% ||
  calc. matrices:                         2990.914  1356.223  13.6% |----|
   Apply H:                               1634.691  1601.488  16.1% |-----|
    HMM T:                                  33.202    33.202   0.3% |
  diagonalize:                             790.146   790.146   7.9% |--|
  rotate_psi:                              581.085   581.085   5.8% |-|
 Density:                                  802.444     0.008   0.0% |
  Atomic density matrices:                   1.598     1.598   0.0% |
  Mix:                                     317.406   317.406   3.2% ||
  Multipole moments:                         0.113     0.113   0.0% |
  Pseudo density:                          483.321   483.313   4.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              468.900     2.034   0.0% |
  Atomic:                                   96.328    73.708   0.7% |
   XC Correction:                           22.620    22.620   0.2% |
  Calculate atomic Hamiltonians:           260.290   260.290   2.6% ||
  Communicate:                               0.286     0.286   0.0% |
  Poisson:                                   1.105     1.105   0.0% |
  XC 3D grid:                              108.857   108.857   1.1% |
 Orthonormalize:                            25.131     0.003   0.0% |
  calc_s_matrix:                             4.588     4.588   0.0% |
  inverse-cholesky:                          0.317     0.317   0.0% |
  projections:                              13.656    13.656   0.1% |
  rotate_psi_s:                              6.568     6.568   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      42.978    42.978   0.4% |
-------------------------------------------------------------------
Total:                                              9952.847 100.0%

Memory usage: 1.36 GiB
Date: Fri Mar 24 00:06:15 2023
