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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 15:49:12 2023
Arch:   x86_64
Pid:    63311
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10001714.413917

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.84 MiB
  Calculator: 698.01 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Pd             Pd        
                   Pd             Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Au             Pd        
                   Au     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                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 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:53:22  -179.079155
iter:   2 15:55:02  -168.149481  -1.30  -1.20
iter:   3 15:56:30  -171.537453  -1.51  -1.26
iter:   4 15:57:47  -180.981958  -1.07  -1.26
iter:   5 15:59:03  -162.515046  -0.57  -1.27
iter:   6 16:00:30  -149.084576  -1.62  -1.67
iter:   7 16:02:05  -140.859559  -1.66  -1.78
iter:   8 16:03:28  -140.168198  -2.43  -1.82
iter:   9 16:04:40  -141.359116  -2.21  -1.90
iter:  10 16:06:00  -138.796870  -2.39  -1.93
iter:  11 16:07:39  -138.445727  -2.57  -2.11
iter:  12 16:08:52  -138.255533  -3.08  -2.17
iter:  13 16:09:54  -138.186132c -3.36  -2.21
iter:  14 16:11:07  -138.625936  -3.01  -2.24
iter:  15 16:12:16  -138.055401  -2.87  -2.23
iter:  16 16:13:37  -137.986123  -3.50  -2.43
iter:  17 16:14:48  -137.968265c -3.72  -2.62
iter:  18 16:16:17  -137.957452c -4.08  -2.77
iter:  19 16:17:24  -137.970349c -4.19  -2.85
iter:  20 16:18:35  -137.948738c -4.26  -2.87
iter:  21 16:19:42  -137.945088c -4.82  -3.06
iter:  22 16:20:51  -137.940917c -4.93  -3.20
iter:  23 16:21:55  -137.939785c -5.05  -3.36
iter:  24 16:23:03  -137.939766c -5.21  -3.51
iter:  25 16:24:12  -137.939620c -5.89  -3.55
iter:  26 16:25:22  -137.938850c -6.06  -3.64
iter:  27 16:26:29  -137.939248c -5.71  -3.72
iter:  28 16:27:51  -137.938630c -6.37  -3.77
iter:  29 16:29:02  -137.938655c -6.35  -3.88
iter:  30 16:30:11  -137.938682c -6.36  -3.96
iter:  31 16:31:18  -137.939494c -6.24  -4.09c
iter:  32 16:32:27  -137.938583c -6.42  -3.86
iter:  33 16:33:50  -137.938764c -7.07  -4.16c
iter:  34 16:35:14  -137.938640c -6.92  -4.38c
iter:  35 16:36:29  -137.938714c -7.24  -4.38c
iter:  36 16:37:38  -137.938731c -7.51c -4.59c

Converged after 36 iterations.

Dipole moment: (-156.386876, 0.973131, 0.059510) |e|*Ang

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

Kinetic:       -231.230619
Potential:      +24.939231
External:        +0.000000
XC:             +73.375235
Entropy (-ST):   -2.728639
Local:           -3.658258
--------------------------
Free energy:   -139.303051
Extrapolated:  -137.938731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.38463    1.49099
  0   360     -0.38223    1.48184
  0   361     -0.36106    1.39655
  0   362     -0.33877    1.29868

  1   359     -0.32291    1.22489
  1   360     -0.30301    1.12857
  1   361     -0.29290    1.07857
  1   362     -0.27653    0.99687


Fermi level: -0.27715

No gap

Forces in eV/Ang:
  0 Pd    0.08817    0.13752    0.39845
  1 Pd    0.07496   -0.06726    0.51135
  2 Pd   -0.04611   -0.24318   -0.15170
  3 Pd   -0.07121   -0.03238    0.03441
  4 Pd    0.10521   -0.25879   -0.45660
  5 Pd    0.08867   -0.02400   -0.32585
  6 Pd   -0.12056   -0.04053   -0.25441
  7 Pd   -0.04580    0.05984   -0.04888
  8 Au   -0.11778   -0.21539   -0.00065
  9 Pd   -0.08052   -0.15209   -0.00328
 10 Pd    0.11420   -0.33981    0.16027
 11 Pd    0.10674   -0.08661   -0.01168
 12 Pd    0.09548   -0.07946   -0.19569
 13 Pd   -0.05723   -0.02766   -0.28656
 14 Pd   -0.13015    0.09603    0.05821
 15 Pd    0.03576   -0.05535    0.19391
 16 Pd    0.01537    0.09254    0.04065
 17 Pd   -0.02474    0.00472    0.17613
 18 Au   -0.03614    0.15390    0.57651
 19 Pd    0.05377   -0.05608    0.23225
 20 Pd    0.13729    0.11030    0.03867
 21 Pd    0.07696   -0.12407   -0.08193
 22 Pd   -0.05339    0.15618   -0.30943
 23 Pd   -0.16079    0.12565   -0.36847
 24 Pd   -0.03623   -0.10245    0.40063
 25 Au   -0.19702    0.01331   -0.08831
 26 Pd    0.04949    0.12173    0.13295
 27 Au    0.39985   -0.01527   -0.55595
 28 Pd   -0.16879    0.09279   -0.17976
 29 Pd    0.12228    0.04608   -0.32734
 30 Pd   -0.15258    0.41907    0.13670
 31 Pd   -0.35876    0.12497   -0.01553
 32 Pd    0.16032    0.34797    0.15138
 33 Au   -0.11234    0.05610    0.18976
 34 Pd    0.05771    0.08972   -0.09014
 35 Au    0.25248   -0.05721    0.13869
 36 Pd    0.06543    0.08934   -0.23479
 37 Pd   -0.03446   -0.04477   -0.10410
 38 Pd   -0.13217    0.08933    0.05094
 39 Pd   -0.01911    0.09865   -0.33658
 40 Pd   -0.04384   -0.19657    0.07657
 41 Au    0.02353    0.16734    0.02236
 42 Au    0.11827   -0.24955    0.69224
 43 Pd    0.05302   -0.01171    0.25277
 44 Pd    0.10687   -0.15297   -0.05808
 45 Au   -0.03313   -0.10541    0.46254
 46 Pd   -0.06836   -0.01603   -0.41670
 47 Pd   -0.09568    0.05672   -0.17474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289703    0.013752   10.039845    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083568    2.191919   10.051135    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583495    4.006531   10.804217    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785800    1.828966   10.822827    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291407    3.638529   11.593114    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494566    1.463364   11.606188    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961609    3.293915   12.432719    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173899    1.105307   12.453272    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.678735    2.909987   13.277482    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887275    0.717673   13.277219    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394713    2.531105   14.112960    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598780    0.357780   14.095765    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085620    2.190699   14.896750    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275163   -0.002766   14.887663    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779905    1.841807   15.741527    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591682    4.025315   15.755097    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487237    1.475017   16.559158    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278412    3.664880   16.572706    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.174865    1.114712   17.432131    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979042    3.292359   17.397704    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909057    0.743912   18.197733    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698210    2.919119   18.185673    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582768    0.382059   18.982310    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367214    2.577651   18.976406    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867636    4.387045   10.040063    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.646742    6.597266    9.991169    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183428    8.440312   10.832681    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.423277    6.227967   10.763792    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854379    8.070977   11.620797    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088300    5.867661   11.606039    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548780    7.737164   12.471830    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732976    5.509109   12.456607    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296918    7.363614   13.292684    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.474466    5.135782   13.296522    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979436    6.971348   14.087920    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.203727    4.758010   14.110802    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672987    6.604869   14.892841    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867812    4.392813   14.905910    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370076    6.238427   15.740800    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176568    8.438004   15.702048    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071688    5.843396   16.562750    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.873611    8.078432   16.557329    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.780679    5.471658   17.443704    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569340    7.694087   17.399757    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496387    5.114875   18.188058    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.277572    7.318276   18.240121    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171643    4.762128   18.971583    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964097    6.968048   18.995779    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:39:29  -142.961366  -1.49
iter:   2 16:40:43  -141.441676  -1.78  -1.92
iter:   3 16:42:06  -142.491175  -2.26  -2.07
iter:   4 16:43:32  -138.719071  -2.70  -1.94
iter:   5 16:45:12  -138.542030  -3.31  -2.39
iter:   6 16:46:34  -138.341332  -3.25  -2.46
iter:   7 16:47:44  -138.292541c -3.91  -2.65
iter:   8 16:48:55  -138.273008c -3.53  -2.80
iter:   9 16:50:05  -138.266130c -4.18  -2.96
iter:  10 16:51:16  -138.262815c -4.72  -3.07
iter:  11 16:52:21  -138.266901c -4.60  -3.15
iter:  12 16:53:31  -138.264315c -4.80  -3.19
iter:  13 16:54:41  -138.262039c -5.05  -3.21
iter:  14 16:55:51  -138.261912c -5.35  -3.45
iter:  15 16:56:59  -138.260899c -5.52  -3.53
iter:  16 16:57:56  -138.260246c -5.33  -3.60
iter:  17 16:58:56  -138.260272c -5.74  -3.86
iter:  18 16:59:58  -138.259886c -6.12  -3.95
iter:  19 17:01:07  -138.260038c -6.39  -3.79
iter:  20 17:02:17  -138.259946c -6.57  -4.05c
iter:  21 17:03:29  -138.259800c -6.70  -4.11c
iter:  22 17:04:43  -138.259827c -6.76  -4.15c
iter:  23 17:05:39  -138.259837c -7.02  -4.30c
iter:  24 17:06:59  -138.259674c -7.27  -4.35c
iter:  25 17:08:06  -138.259860c -7.32  -4.25c
iter:  26 17:09:09  -138.259829c -7.40c -4.42c

Converged after 26 iterations.

Dipole moment: (-156.735168, 1.310431, 0.060305) |e|*Ang

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

Kinetic:       -238.171590
Potential:      +30.816832
External:        +0.000000
XC:             +74.098368
Entropy (-ST):   -2.720334
Local:           -3.643273
--------------------------
Free energy:   -139.619996
Extrapolated:  -138.259829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39221    1.49156
  0   360     -0.38124    1.44886
  0   361     -0.36643    1.38781
  0   362     -0.34490    1.29277

  1   359     -0.32499    1.19932
  1   360     -0.31280    1.14014
  1   361     -0.29774    1.06569
  1   362     -0.28275    0.99084


Fermi level: -0.28458

No gap

Forces in eV/Ang:
  0 Pd    0.05805    0.02786    0.24506
  1 Pd    0.06154   -0.07663    0.19938
  2 Pd    0.02812   -0.01964    0.01391
  3 Pd    0.00972   -0.05728    0.00985
  4 Pd   -0.08907    0.01799   -0.16554
  5 Pd   -0.04239    0.06530   -0.20407
  6 Pd   -0.06087   -0.00900    0.01181
  7 Pd   -0.02350    0.05849    0.06385
  8 Au    0.02888   -0.05162   -0.01037
  9 Pd    0.04188    0.01100   -0.02711
 10 Pd    0.02998   -0.01856   -0.00817
 11 Pd   -0.05037    0.02811   -0.01128
 12 Pd    0.01341   -0.06492    0.01885
 13 Pd    0.03242    0.02062    0.10856
 14 Pd   -0.06407    0.04730   -0.00836
 15 Pd   -0.04843    0.00149    0.02027
 16 Pd    0.07138   -0.04066   -0.09523
 17 Pd    0.06205   -0.04650   -0.10106
 18 Au    0.09696   -0.07840    0.23119
 19 Pd    0.03878   -0.05832    0.11181
 20 Pd   -0.02610    0.01166   -0.01328
 21 Pd    0.01043   -0.08361   -0.00538
 22 Pd   -0.01491    0.10167   -0.15012
 23 Pd   -0.15032    0.09786   -0.12023
 24 Pd   -0.00095   -0.08467    0.18712
 25 Au   -0.00118    0.00177    0.09740
 26 Pd    0.03406    0.03656    0.05947
 27 Au    0.06707   -0.07250   -0.14240
 28 Pd   -0.07451    0.09675   -0.15153
 29 Pd   -0.05946    0.04511   -0.16139
 30 Pd   -0.01491    0.00530   -0.12775
 31 Pd   -0.05380    0.05600   -0.00283
 32 Pd   -0.01512   -0.06252   -0.08395
 33 Au    0.10090   -0.01710   -0.19658
 34 Pd    0.03969    0.03013    0.00493
 35 Au   -0.07936    0.00477   -0.12072
 36 Pd   -0.09238   -0.02272    0.09937
 37 Pd    0.09935    0.03750    0.06258
 38 Pd   -0.00005    0.09929    0.07661
 39 Pd   -0.08398    0.02380    0.11148
 40 Pd    0.07113    0.02464   -0.00599
 41 Au    0.03635   -0.13405   -0.09055
 42 Au    0.02871   -0.01238    0.30190
 43 Pd    0.03643   -0.01895    0.11025
 44 Pd    0.04301   -0.02634   -0.00487
 45 Au   -0.02325    0.09456    0.15679
 46 Pd   -0.01717   -0.04753   -0.19080
 47 Pd   -0.05742    0.06206   -0.12726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299161    0.020549   10.080392    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093155    2.180601   10.088564    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585970    3.998269   10.802383    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785343    1.820930   10.824893    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282602    3.634672   11.561277    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491291    1.471080   11.572564    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951025    3.291811   12.428182    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169831    1.114148   12.460213    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.679605    2.898328   13.276151    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890679    0.715460   13.273702    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401226    2.520688   14.115725    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594922    0.359292   14.094056    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089587    2.180577   14.894499    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277918   -0.000806   14.894639    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768688    1.850087   15.741848    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586385    4.024191   15.762269    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496659    1.472053   16.548039    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285698    3.659092   16.564063    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186310    1.108415   17.475141    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985239    3.283629   17.417401    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909002    0.748008   18.196966    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701358    2.905567   18.183046    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579610    0.398664   18.955922    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344327    2.593048   18.952409    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866655    4.373872   10.073309    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.641918    6.597805   10.001433    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188923    8.447840   10.843382    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.441273    6.218405   10.732534    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840921    8.085454   11.597306    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083657    5.874478   11.577795    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543268    7.747778   12.458865    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.717638    5.519179   12.455879    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298803    7.363936   13.285625    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484603    5.134943   13.276082    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985841    6.977299   14.086407    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.199647    4.757258   14.098775    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662819    6.604106   14.899878    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879601    4.396509   14.911380    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366934    6.253144   15.751729    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165459    8.443364   15.708207    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079673    5.841859   16.563806    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.878781    8.065393   16.546370    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.787127    5.464166   17.498433    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575220    7.691405   17.419743    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.504380    5.107903   18.186062    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.273836    7.327772   18.270988    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167842    4.755717   18.937488    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.954541    6.977269   18.975486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:10:48  -140.058243  -1.92
iter:   2 17:11:58  -141.597452  -2.09  -2.15
iter:   3 17:13:10  -141.030231  -2.40  -2.07
iter:   4 17:14:19  -138.438140  -3.10  -2.07
iter:   5 17:15:26  -138.404495  -3.60  -2.81
iter:   6 17:16:25  -138.377982c -4.11  -2.83
iter:   7 17:17:45  -138.369802c -4.31  -2.99
iter:   8 17:19:17  -138.367727c -4.29  -3.10
iter:   9 17:20:37  -138.368231c -4.75  -3.25
iter:  10 17:22:03  -138.367116c -5.16  -3.26
iter:  11 17:23:26  -138.365777c -5.10  -3.35
iter:  12 17:24:56  -138.364953c -5.14  -3.48
iter:  13 17:26:13  -138.364409c -5.35  -3.48
iter:  14 17:27:39  -138.364444c -5.95  -3.71
iter:  15 17:29:38  -138.364202c -6.01  -3.78
iter:  16 17:31:13  -138.364661c -5.97  -3.71
iter:  17 17:32:28  -138.364149c -5.91  -3.93
iter:  18 17:33:51  -138.363924c -6.54  -4.15c
iter:  19 17:35:25  -138.364004c -6.72  -4.14c
iter:  20 17:37:03  -138.363996c -6.85  -4.29c
iter:  21 17:38:43  -138.363853c -7.04  -4.37c
iter:  22 17:40:05  -138.364027c -7.17  -4.35c
iter:  23 17:41:43  -138.363971c -7.48c -4.43c

Converged after 23 iterations.

Dipole moment: (-157.285401, 0.965954, 0.058619) |e|*Ang

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

Kinetic:       -238.065731
Potential:      +30.575774
External:        +0.000000
XC:             +74.125352
Entropy (-ST):   -2.704646
Local:           -3.647042
--------------------------
Free energy:   -139.716294
Extrapolated:  -138.363971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40023    1.49023
  0   360     -0.38555    1.43251
  0   361     -0.37247    1.37785
  0   362     -0.35247    1.28907

  1   359     -0.33204    1.19296
  1   360     -0.32168    1.14262
  1   361     -0.30210    1.04567
  1   362     -0.29114    0.99093


Fermi level: -0.29296

No gap

Forces in eV/Ang:
  0 Pd    0.05988   -0.02974    0.04364
  1 Pd    0.03129   -0.05941   -0.02680
  2 Pd   -0.00347    0.04725    0.00027
  3 Pd    0.05384   -0.00593   -0.02502
  4 Pd   -0.07177    0.04909   -0.07070
  5 Pd   -0.06699    0.05165   -0.07678
  6 Pd   -0.00438    0.04995    0.20710
  7 Pd   -0.03643    0.01367    0.17104
  8 Au    0.05540    0.08418   -0.01376
  9 Pd    0.00975    0.01886    0.04077
 10 Pd   -0.03511    0.08031   -0.09029
 11 Pd   -0.00201    0.02000   -0.05734
 12 Pd   -0.00521    0.03353    0.08284
 13 Pd   -0.00259   -0.03162    0.10077
 14 Pd    0.00732   -0.04520   -0.00639
 15 Pd    0.00454    0.05554   -0.06987
 16 Pd    0.05009   -0.07503   -0.11803
 17 Pd    0.07413   -0.05237   -0.19188
 18 Au   -0.00039   -0.00502    0.11214
 19 Pd    0.02501   -0.01117    0.02842
 20 Pd    0.00585   -0.03486   -0.00986
 21 Pd   -0.04312   -0.01071    0.00113
 22 Pd   -0.00705    0.01492   -0.06751
 23 Pd   -0.06705    0.03610   -0.01584
 24 Pd    0.03377   -0.05509    0.02230
 25 Au    0.04215   -0.01952    0.06697
 26 Pd   -0.01215   -0.03706   -0.00570
 27 Au   -0.03902   -0.03023   -0.09765
 28 Pd    0.01390    0.03039   -0.07811
 29 Pd   -0.05104    0.02384   -0.04826
 30 Pd   -0.01516   -0.08378    0.02525
 31 Pd    0.05630    0.01517    0.06749
 32 Pd   -0.05448   -0.08520   -0.05815
 33 Au   -0.01117    0.01195   -0.06459
 34 Pd   -0.06866   -0.01348   -0.03519
 35 Au   -0.01643    0.02525   -0.08113
 36 Pd    0.04985   -0.06546    0.05472
 37 Pd   -0.00063    0.03406    0.07060
 38 Pd    0.02505   -0.00320   -0.00863
 39 Pd   -0.01085   -0.03338    0.11811
 40 Pd    0.03326    0.02455   -0.09988
 41 Au    0.01212   -0.04074   -0.05421
 42 Au    0.01405    0.00160    0.15033
 43 Pd   -0.00294   -0.01575    0.06636
 44 Pd    0.01048    0.05296   -0.00416
 45 Au   -0.01978    0.02526    0.08665
 46 Pd    0.00549   -0.02277   -0.04940
 47 Pd   -0.02680    0.06711   -0.02451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312161    0.020650   10.106500    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102019    2.167261   10.105127    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585784    3.998712   10.799772    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791800    1.816745   10.822586    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270697    3.636774   11.533789    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481857    1.480825   11.545279    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944978    3.297522   12.452262    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162640    1.120070   12.486101    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.686157    2.903075   13.273726    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892237    0.715313   13.278096    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400167    2.523721   14.106158    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594628    0.361519   14.085236    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091550    2.180554   14.902745    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277812   -0.004889   14.907578    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763926    1.848019   15.741829    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585558    4.030850   15.757613    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507322    1.461655   16.527956    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298432    3.649696   16.536291    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189956    1.107424   17.514081    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991710    3.278147   17.431602    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911595    0.746051   18.195808    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697462    2.897505   18.181177    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576772    0.408850   18.932789    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.324477    2.605367   18.936627    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870563    4.360002   10.093790    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.643500    6.595437   10.013417    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189868    8.446975   10.848219    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.447580    6.210479   10.700179    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.835760    8.096207   11.575436    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076400    5.880910   11.556454    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537140    7.745366   12.459465    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.715261    5.526611   12.464880    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293940    7.356644   13.276869    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485266    5.137046   13.262046    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979296    6.978750   14.079742    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.199151    4.759779   14.084818    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666959    6.595810   14.907056    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883361    4.402050   14.921921    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367577    6.259227   15.755168    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159638    8.441923   15.722628    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086677    5.842176   16.551178    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.882673    8.057110   16.535062    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.792993    5.458402   17.548515    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577643    7.688064   17.439639    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.510160    5.110794   18.183992    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.269267    7.333402   18.300437    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166335    4.749976   18.912686    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.946048    6.990786   18.962367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:44:19  -138.630446  -2.14
iter:   2 17:45:40  -138.578582  -2.86  -2.58
iter:   3 17:47:09  -138.640711c -3.35  -2.66
iter:   4 17:48:43  -138.468336c -3.69  -2.56
iter:   5 17:49:59  -138.426866c -4.22  -2.82
iter:   6 17:51:14  -138.424196c -4.47  -3.11
iter:   7 17:52:32  -138.422300c -4.56  -3.21
iter:   8 17:54:01  -138.421713c -4.78  -3.38
iter:   9 17:55:20  -138.422496c -5.21  -3.52
iter:  10 17:56:44  -138.423506c -5.21  -3.57
iter:  11 17:58:26  -138.421259c -5.41  -3.36
iter:  12 17:59:58  -138.420326c -5.57  -3.65
iter:  13 18:01:24  -138.420249c -6.01  -3.86
iter:  14 18:03:02  -138.420158c -6.20  -3.93
iter:  15 18:04:27  -138.420527c -6.14  -4.03c
iter:  16 18:05:38  -138.420010c -6.46  -4.11c
iter:  17 18:06:49  -138.420257c -6.65  -4.02c
iter:  18 18:08:01  -138.420161c -6.90  -4.26c
iter:  19 18:09:13  -138.420179c -7.10  -4.37c
iter:  20 18:10:25  -138.420195c -7.16  -4.44c
iter:  21 18:11:36  -138.420298c -7.31  -4.52c
iter:  22 18:12:49  -138.420126c -7.56c -4.54c

Converged after 22 iterations.

Dipole moment: (-157.146701, 1.171785, 0.055260) |e|*Ang

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

Kinetic:       -238.763719
Potential:      +31.046440
External:        +0.000000
XC:             +74.275904
Entropy (-ST):   -2.688783
Local:           -3.634360
--------------------------
Free energy:   -139.764517
Extrapolated:  -138.420126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40802    1.48658
  0   360     -0.39173    1.42200
  0   361     -0.37680    1.35878
  0   362     -0.36043    1.28546

  1   359     -0.34105    1.19421
  1   360     -0.32971    1.13913
  1   361     -0.30779    1.03043
  1   362     -0.29917    0.98734


Fermi level: -0.30171

No gap

Forces in eV/Ang:
  0 Pd    0.03445   -0.03734   -0.01715
  1 Pd    0.02009   -0.01321   -0.00846
  2 Pd   -0.02144    0.06847   -0.03674
  3 Pd    0.00950    0.03501    0.00452
  4 Pd    0.00666    0.01482   -0.01699
  5 Pd   -0.00669   -0.01033   -0.00059
  6 Pd    0.03681    0.01867    0.10990
  7 Pd   -0.02324   -0.01077    0.09630
  8 Au   -0.01352    0.07264    0.00579
  9 Pd   -0.01498    0.02103    0.04330
 10 Pd   -0.04302    0.07394   -0.09766
 11 Pd    0.00756   -0.01661   -0.06741
 12 Pd   -0.01389    0.01771    0.12477
 13 Pd    0.00286   -0.02799    0.07139
 14 Pd    0.06384   -0.03914   -0.02128
 15 Pd    0.01834    0.01891   -0.01335
 16 Pd    0.00980   -0.00880   -0.06589
 17 Pd    0.01484   -0.02493   -0.09042
 18 Au   -0.04117    0.02572    0.02745
 19 Pd    0.00524    0.01652   -0.01685
 20 Pd   -0.00398   -0.03458    0.00200
 21 Pd   -0.02608    0.03077   -0.03741
 22 Pd    0.00879   -0.03144   -0.00792
 23 Pd   -0.00715    0.00912   -0.01621
 24 Pd    0.02397   -0.03238   -0.00042
 25 Au    0.04268   -0.02395    0.02681
 26 Pd   -0.02421   -0.03950    0.00013
 27 Au   -0.07415   -0.00671   -0.05329
 28 Pd    0.04769   -0.03099   -0.00422
 29 Pd    0.00765   -0.01585    0.00386
 30 Pd   -0.00235   -0.04461    0.07088
 31 Pd    0.02306    0.00492    0.05612
 32 Pd   -0.06491   -0.02358   -0.01177
 33 Au    0.00264    0.03482   -0.02009
 34 Pd   -0.04041    0.00267   -0.04869
 35 Au   -0.03349    0.04008   -0.05835
 36 Pd    0.02949   -0.02189    0.06119
 37 Pd   -0.00302    0.02039    0.08858
 38 Pd    0.05841   -0.04918   -0.01062
 39 Pd   -0.01226   -0.03922    0.06736
 40 Pd    0.00255    0.01746   -0.04599
 41 Au    0.02909   -0.03337   -0.05314
 42 Au   -0.02061    0.03114    0.02271
 43 Pd   -0.01643   -0.01477    0.02696
 44 Pd    0.01503    0.04283   -0.03436
 45 Au   -0.01669   -0.02381    0.01516
 46 Pd    0.01205   -0.00168   -0.01646
 47 Pd   -0.00452    0.03470    0.02043

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323032    0.016821   10.120076    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109545    2.159254   10.117271    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582751    4.006699   10.792548    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794652    1.819296   10.823143    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267248    3.637846   11.516007    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478004    1.483256   11.530242    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946465    3.301380   12.473683    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156216    1.121922   12.508875    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685605    2.912385   13.273688    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890691    0.717431   13.285208    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395012    2.532469   14.089903    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595426    0.359546   14.072251    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091098    2.181073   14.922680    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278479   -0.010007   14.922039    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769700    1.843417   15.738903    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587291    4.035123   15.756391    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513518    1.457288   16.510598    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305414    3.642302   16.514095    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186662    1.110527   17.539121    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995630    3.277323   17.437487    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912261    0.741471   18.195809    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693323    2.896971   18.174199    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576528    0.410553   18.919166    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.313116    2.613445   18.923977    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874942    4.348475   10.107028    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.648716    6.591314   10.022278    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187665    8.442620   10.852050    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.442998    6.205483   10.675263    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838422    8.097491   11.563772    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075208    5.881713   11.544697    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533472    7.741578   12.468560    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.713859    5.531738   12.475658    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283778    7.352538   13.272008    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.487219    5.142966   13.252209    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972768    6.980993   14.069898    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.194247    4.766166   14.070532    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670994    6.590432   14.918603    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885932    4.407150   14.938788    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375476    6.256498   15.756694    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154091    8.436966   15.736541    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090264    5.843824   16.541233    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.889174    8.048103   16.522014    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.793149    5.459143   17.578509    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577108    7.684375   17.453858    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.515909    5.116187   18.177631    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.264669    7.332648   18.318337    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166774    4.746910   18.895482    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.940900    7.001667   18.957449    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:14:48  -138.630745  -2.34
iter:   2 18:16:20  -140.978100  -2.75  -2.63
iter:   3 18:17:44  -138.475268  -3.11  -2.06
iter:   4 18:18:53  -138.457905  -3.87  -2.97
iter:   5 18:20:04  -138.448291c -4.44  -3.10
iter:   6 18:21:18  -138.446789c -4.60  -3.19
iter:   7 18:22:44  -138.444886c -4.71  -3.30
iter:   8 18:24:02  -138.444815c -4.95  -3.45
iter:   9 18:25:15  -138.446198c -5.27  -3.56
iter:  10 18:26:33  -138.443765c -5.52  -3.56
iter:  11 18:27:57  -138.443544c -5.56  -3.78
iter:  12 18:29:14  -138.443558c -5.94  -3.95
iter:  13 18:30:26  -138.443325c -6.24  -4.02c
iter:  14 18:31:46  -138.443447c -6.44  -4.11c
iter:  15 18:33:32  -138.443426c -6.43  -4.23c
iter:  16 18:34:56  -138.443289c -6.76  -4.33c
iter:  17 18:35:54  -138.443446c -7.08  -4.18c
iter:  18 18:36:55  -138.443451c -7.26  -4.40c
iter:  19 18:38:02  -138.443430c -7.34  -4.47c
iter:  20 18:39:08  -138.443534c -7.37  -4.51c
iter:  21 18:40:12  -138.443517c -7.72c -4.66c

Converged after 21 iterations.

Dipole moment: (-156.649674, 1.472809, 0.057012) |e|*Ang

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

Kinetic:       -239.238395
Potential:      +31.416085
External:        +0.000000
XC:             +74.339913
Entropy (-ST):   -2.678108
Local:           -3.622066
--------------------------
Free energy:   -139.782571
Extrapolated:  -138.443517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41537    1.48767
  0   360     -0.39825    1.41976
  0   361     -0.38032    1.34325
  0   362     -0.36543    1.27596

  1   359     -0.34801    1.19371
  1   360     -0.33623    1.13647
  1   361     -0.31297    1.02102
  1   362     -0.30592    0.98577


Fermi level: -0.30877

No gap

Forces in eV/Ang:
  0 Pd   -0.00269   -0.01254   -0.02893
  1 Pd    0.00149    0.01149    0.01642
  2 Pd   -0.00162    0.00974   -0.01982
  3 Pd   -0.00814    0.00623    0.03054
  4 Pd    0.04671   -0.00490    0.01340
  5 Pd    0.02215   -0.02006    0.03468
  6 Pd    0.01518   -0.02115    0.02225
  7 Pd    0.01554   -0.01158   -0.00693
  8 Au   -0.01910    0.03752    0.00041
  9 Pd   -0.03425    0.00825    0.01277
 10 Pd   -0.02590    0.01986   -0.04421
 11 Pd    0.00671    0.00020   -0.03941
 12 Pd   -0.01110    0.00316    0.05298
 13 Pd   -0.00194    0.00673    0.02342
 14 Pd    0.05363   -0.03748   -0.01968
 15 Pd    0.02289   -0.00099   -0.00446
 16 Pd   -0.02274    0.02254   -0.00891
 17 Pd   -0.03126    0.01705    0.01403
 18 Au   -0.03071    0.00128   -0.01419
 19 Pd   -0.00569    0.00869   -0.03235
 20 Pd   -0.00573   -0.00873   -0.01715
 21 Pd    0.00212    0.02202   -0.03374
 22 Pd    0.00702   -0.02609    0.00828
 23 Pd    0.01114    0.00406   -0.00863
 24 Pd   -0.00530    0.00715   -0.02174
 25 Au    0.00466   -0.00229   -0.00891
 26 Pd    0.00067   -0.02213    0.02036
 27 Au   -0.00951   -0.00445   -0.00430
 28 Pd    0.02197   -0.03223    0.02488
 29 Pd    0.00460   -0.02909    0.01887
 30 Pd    0.01981   -0.00260    0.03915
 31 Pd    0.00753   -0.00956    0.02859
 32 Pd   -0.02496    0.03821    0.01122
 33 Au   -0.02779    0.02153    0.00315
 34 Pd   -0.01967    0.00620   -0.02327
 35 Au    0.01501    0.00520   -0.01818
 36 Pd    0.02778   -0.00558    0.02153
 37 Pd   -0.02150    0.00145    0.03991
 38 Pd    0.03289   -0.04803   -0.01448
 39 Pd    0.01157   -0.01413    0.00295
 40 Pd   -0.01918    0.00811    0.00422
 41 Au   -0.00132    0.01214   -0.01367
 42 Au   -0.02579    0.03404   -0.03929
 43 Pd    0.00262    0.00207   -0.01761
 44 Pd   -0.00016    0.00441   -0.03084
 45 Au   -0.01162   -0.01128   -0.02412
 46 Pd    0.00929    0.00606    0.00944
 47 Pd    0.00414    0.00132    0.02732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323158    0.015027   10.116970    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109953    2.160153   10.118610    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582524    4.008609   10.790397    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794115    1.820124   10.826315    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271753    3.637917   11.517362    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479928    1.481350   11.533724    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948358    3.299447   12.477738    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157607    1.120691   12.509483    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683838    2.917283   13.273714    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887156    0.718711   13.286939    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391779    2.535703   14.084063    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595966    0.359662   14.067429    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089718    2.181609   14.929682    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278413   -0.009512   14.925853    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775898    1.839008   15.736563    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589729    4.035380   15.755426    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511430    1.459215   16.508632    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302560    3.643694   16.514001    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183333    1.110505   17.537847    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995140    3.278292   17.433940    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911430    0.740089   18.193908    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693165    2.899492   18.170453    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577352    0.407601   18.919901    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.313980    2.614065   18.923134    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874689    4.348819   10.104634    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.649868    6.590833   10.021995    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187531    8.439808   10.854136    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.440991    6.204767   10.674570    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841198    8.094004   11.566103    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075350    5.878612   11.546694    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535669    7.740251   12.472888    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.715318    5.530751   12.479291    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280298    7.355644   13.272615    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484576    5.145429   13.251637    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970203    6.981575   14.067106    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.195107    4.767150   14.067579    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674044    6.589350   14.921933    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883850    4.407666   14.944081    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379605    6.251121   15.755135    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155072    8.435019   15.738273    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088525    5.845159   16.540967    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.889311    8.048596   16.519848    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.790220    5.463253   17.574637    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577262    7.684426   17.452263    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.515976    5.117246   18.174170    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.263263    7.331652   18.315856    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167911    4.747411   18.896388    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.941244    7.002286   18.960403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:41:38  -138.502861  -3.35
iter:   2 18:42:53  -139.000603  -3.38  -2.85
iter:   3 18:43:52  -138.519922  -3.63  -2.37
iter:   4 18:44:58  -138.449604  -4.48  -2.79
iter:   5 18:46:06  -138.448108c -5.44  -3.45
iter:   6 18:47:05  -138.447939c -5.50  -3.60
iter:   7 18:48:10  -138.448029c -5.75  -3.79
iter:   8 18:49:27  -138.448198c -5.92  -3.93
iter:   9 18:50:26  -138.448513c -6.40  -4.05c
iter:  10 18:51:36  -138.447867c -6.29  -4.02c
iter:  11 18:53:16  -138.448052c -6.54  -4.09c
iter:  12 18:54:34  -138.447941c -6.92  -4.39c
iter:  13 18:56:01  -138.447913c -7.24  -4.54c
iter:  14 18:57:37  -138.447904c -7.28  -4.65c
iter:  15 18:59:29  -138.447902c -7.59c -4.72c

Converged after 15 iterations.

Dipole moment: (-156.625291, 1.485719, 0.057648) |e|*Ang

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

Kinetic:       -238.758625
Potential:      +31.000141
External:        +0.000000
XC:             +74.272001
Entropy (-ST):   -2.679436
Local:           -3.621700
--------------------------
Free energy:   -139.787620
Extrapolated:  -138.447902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41536    1.49007
  0   360     -0.39850    1.42341
  0   361     -0.37975    1.34355
  0   362     -0.36416    1.27307

  1   359     -0.34726    1.19322
  1   360     -0.33564    1.13671
  1   361     -0.31248    1.02177
  1   362     -0.30521    0.98540


Fermi level: -0.30813

No gap

Forces in eV/Ang:
  0 Pd    0.00216   -0.00730    0.00136
  1 Pd    0.00686   -0.00100    0.02045
  2 Pd    0.00851   -0.00839   -0.00577
  3 Pd   -0.00246   -0.00534    0.02823
  4 Pd    0.01582    0.00053    0.00524
  5 Pd    0.01487   -0.00503    0.01619
  6 Pd    0.00742   -0.01200    0.00662
  7 Pd    0.00233   -0.00058   -0.00112
  8 Au   -0.01274    0.00617    0.00140
  9 Pd   -0.00974    0.00490    0.01074
 10 Pd    0.00354    0.00426   -0.01675
 11 Pd   -0.00111    0.00075   -0.01763
 12 Pd   -0.01203   -0.00273    0.02170
 13 Pd   -0.00021    0.01372    0.01352
 14 Pd    0.01443   -0.00939   -0.01637
 15 Pd   -0.00293    0.00296   -0.00461
 16 Pd   -0.00807    0.00872   -0.00349
 17 Pd   -0.00875    0.00499    0.00174
 18 Au   -0.01265   -0.00025   -0.00950
 19 Pd   -0.00060   -0.00215   -0.01577
 20 Pd   -0.00170   -0.00065   -0.01970
 21 Pd    0.00124    0.00718   -0.02414
 22 Pd    0.00235   -0.00364   -0.01104
 23 Pd   -0.00385    0.00504   -0.00804
 24 Pd   -0.00618    0.00221    0.00802
 25 Au   -0.00242    0.00141    0.00448
 26 Pd    0.00165   -0.01296    0.01758
 27 Au    0.01112   -0.00505    0.00602
 28 Pd    0.00338   -0.01413    0.01387
 29 Pd   -0.00050   -0.01578    0.00468
 30 Pd    0.01675    0.00589    0.00293
 31 Pd   -0.01063   -0.00138    0.00626
 32 Pd   -0.01086    0.01244    0.00781
 33 Au    0.00394    0.01016   -0.00875
 34 Pd   -0.00119    0.00599   -0.00606
 35 Au    0.00241   -0.00684   -0.00131
 36 Pd    0.00435    0.00179    0.01338
 37 Pd   -0.00487   -0.00006    0.02278
 38 Pd    0.01519   -0.00957   -0.01310
 39 Pd   -0.00235   -0.00176    0.00090
 40 Pd   -0.01203    0.00737    0.01038
 41 Au   -0.00064    0.00592   -0.00349
 42 Au   -0.00839    0.01146   -0.02890
 43 Pd    0.00165    0.00340   -0.01327
 44 Pd   -0.00739    0.00049   -0.01461
 45 Au    0.00169   -0.00666   -0.01668
 46 Pd    0.00315    0.00594    0.00069
 47 Pd   -0.00758    0.00599    0.00501

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.599    37.598   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    137.858   137.858   1.2% |
Hamiltonian:                                27.767     0.118   0.0% |
 Atomic:                                     9.137     7.846   0.1% |
  XC Correction:                             1.291     1.291   0.0% |
 Calculate atomic Hamiltonians:             12.515    12.515   0.1% |
 Communicate:                                0.080     0.080   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 5.856     5.856   0.1% |
LCAO initialization:                       147.224     0.382   0.0% |
 LCAO eigensolver:                           6.606     0.003   0.0% |
  Calculate projections:                     0.069     0.069   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.638     0.638   0.0% |
  Potential matrix:                          5.791     5.791   0.1% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                             138.870   138.870   1.2% |
 Set positions (LCAO WFS):                   1.367     0.255   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.757     0.757   0.0% |
  ST tci:                                    0.281     0.281   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.592     0.592   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               11046.455   256.637   2.2% ||
 Davidson:                                9470.013  1744.717  15.2% |-----|
  Apply H:                                 986.679   969.464   8.5% |--|
   HMM T:                                   17.215    17.215   0.2% |
  Subspace diag:                          1605.564     0.042   0.0% |
   calc_h_matrix:                         1197.207   259.169   2.3% ||
    Apply H:                               938.039   919.438   8.0% |--|
     HMM T:                                 18.600    18.600   0.2% |
   diagonalize:                             48.283    48.283   0.4% |
   rotate_psi:                             360.032   360.032   3.1% ||
  calc. matrices:                         3572.641  1659.544  14.5% |-----|
   Apply H:                               1913.096  1879.178  16.4% |------|
    HMM T:                                  33.919    33.919   0.3% |
  diagonalize:                             929.936   929.936   8.1% |--|
  rotate_psi:                              630.477   630.477   5.5% |-|
 Density:                                  842.836     0.008   0.0% |
  Atomic density matrices:                   1.987     1.987   0.0% |
  Mix:                                     325.733   325.733   2.8% ||
  Multipole moments:                         0.120     0.120   0.0% |
  Pseudo density:                          514.987   514.979   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              445.009     2.476   0.0% |
  Atomic:                                   55.209    27.517   0.2% |
   XC Correction:                           27.692    27.692   0.2% |
  Calculate atomic Hamiltonians:           258.535   258.535   2.3% ||
  Communicate:                               0.093     0.093   0.0% |
  Poisson:                                   1.194     1.194   0.0% |
  XC 3D grid:                              127.502   127.502   1.1% |
 Orthonormalize:                            31.960     0.003   0.0% |
  calc_s_matrix:                             5.248     5.248   0.0% |
  inverse-cholesky:                          1.256     1.256   0.0% |
  projections:                              18.457    18.457   0.2% |
  rotate_psi_s:                              6.996     6.996   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      56.618    56.618   0.5% |
-------------------------------------------------------------------
Total:                                             11454.156 100.0%

Memory usage: 1.33 GiB
Date: Fri Mar 24 19:00:06 2023
