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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 17:32:26 2023
Arch:   x86_64
Pid:    54040
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: 222.19 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Au     Au             
              Pd      Au     Pd                   
        Pd             Au             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 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 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 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 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 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 Au     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 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 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 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 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:34:57  -179.298382
iter:   2 17:36:10  -168.129358  -1.27  -1.20
iter:   3 17:37:28  -171.546366  -1.53  -1.26
iter:   4 17:38:39  -173.888295  -1.18  -1.26
iter:   5 17:39:45  -156.619501  -0.66  -1.29
iter:   6 17:40:55  -147.905867  -1.53  -1.64
iter:   7 17:42:11  -140.985570  -1.78  -1.77
iter:   8 17:43:25  -139.538328  -2.27  -1.82
iter:   9 17:44:40  -140.778863  -2.13  -1.91
iter:  10 17:45:54  -138.536563  -2.54  -1.96
iter:  11 17:47:09  -138.288493  -2.71  -2.10
iter:  12 17:48:24  -138.172219  -3.05  -2.16
iter:  13 17:49:38  -138.062240c -3.42  -2.20
iter:  14 17:50:53  -137.940348c -2.93  -2.25
iter:  15 17:52:09  -138.044260c -3.30  -2.36
iter:  16 17:53:24  -138.033631c -3.57  -2.40
iter:  17 17:54:39  -137.890713c -3.75  -2.41
iter:  18 17:55:54  -137.870665c -3.73  -2.64
iter:  19 17:57:09  -137.869861c -3.91  -2.79
iter:  20 17:58:26  -137.860857c -4.51  -2.90
iter:  21 17:59:41  -137.860757c -4.50  -3.03
iter:  22 18:00:56  -137.873535c -4.68  -3.12
iter:  23 18:02:11  -137.854628c -4.74  -2.98
iter:  24 18:03:27  -137.853398c -5.20  -3.36
iter:  25 18:04:43  -137.852375c -5.46  -3.47
iter:  26 18:05:59  -137.852577c -5.34  -3.54
iter:  27 18:07:14  -137.851975c -5.64  -3.64
iter:  28 18:08:24  -137.852175c -5.90  -3.73
iter:  29 18:09:31  -137.851596c -5.99  -3.55
iter:  30 18:10:40  -137.851288c -6.18  -3.84
iter:  31 18:11:51  -137.851120c -6.30  -3.95
iter:  32 18:13:02  -137.851229c -6.63  -4.09c
iter:  33 18:14:13  -137.851143c -6.71  -4.12c
iter:  34 18:15:24  -137.851042c -6.59  -4.24c
iter:  35 18:16:32  -137.851230c -6.90  -3.94
iter:  36 18:17:37  -137.851149c -7.21  -4.32c
iter:  37 18:18:46  -137.851146c -7.28  -4.47c
iter:  38 18:19:55  -137.851196c -7.86c -4.53c

Converged after 38 iterations.

Dipole moment: (-157.107676, 0.373184, -0.001818) |e|*Ang

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

Kinetic:       -233.035938
Potential:      +29.535448
External:        +0.000000
XC:             +70.403443
Entropy (-ST):   -2.670139
Local:           -3.419079
--------------------------
Free energy:   -139.186265
Extrapolated:  -137.851196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38654    1.48685
  0   358     -0.36865    1.41566
  0   359     -0.34175    1.29857
  0   360     -0.31092    1.15261

  1   357     -0.32560    1.22336
  1   358     -0.31318    1.16363
  1   359     -0.28496    1.02400
  1   360     -0.27217    0.96006


Fermi level: -0.28016

No gap

Forces in eV/Ang:
  0 Pd    0.07460    0.08938    0.37104
  1 Pd    0.15525   -0.16727    0.36681
  2 Pd   -0.07321   -0.29890    0.00183
  3 Pd   -0.03082    0.00737    0.18245
  4 Au   -0.09738   -0.34016   -0.56703
  5 Pd   -0.14854   -0.02665   -0.20075
  6 Pd    0.04066   -0.29692    0.02351
  7 Pd    0.05283   -0.00424   -0.17318
  8 Pd    0.08729   -0.19806    0.11970
  9 Pd    0.00942    0.16006   -0.02227
 10 Pd   -0.10604    0.06278    0.19941
 11 Pd   -0.05815    0.18653    0.06176
 12 Pd    0.05249    0.07201   -0.22180
 13 Au   -0.02839    0.01537   -0.06766
 14 Pd    0.07003   -0.04996   -0.14376
 15 Pd    0.00001    0.03015   -0.01846
 16 Pd   -0.04526    0.05605    0.18955
 17 Pd   -0.11230   -0.03645    0.02179
 18 Pd   -0.09314    0.04181    0.32818
 19 Au    0.02008   -0.07844    0.59590
 20 Pd    0.07646    0.12251   -0.08110
 21 Pd    0.15804   -0.05216   -0.11983
 22 Pd    0.02867    0.11779   -0.43093
 23 Pd   -0.09273    0.05393   -0.49240
 24 Pd    0.05654   -0.21951    0.14760
 25 Au   -0.05427    0.09559   -0.29142
 26 Pd   -0.02409    0.27948    0.06081
 27 Au    0.10060    0.11252   -0.48735
 28 Pd   -0.05371    0.44225   -0.39294
 29 Au   -0.04766    0.09597   -0.82885
 30 Pd   -0.04433    0.33833    0.04400
 31 Au    0.15352   -0.23212    0.04382
 32 Pd   -0.06258    0.09795    0.18014
 33 Pd   -0.00925   -0.10083    0.37527
 34 Au   -0.05655    0.23902    0.42724
 35 Pd   -0.13004   -0.16142    0.43367
 36 Pd    0.10710   -0.10391    0.13147
 37 Pd    0.08629   -0.15917   -0.02813
 38 Pd   -0.08262   -0.20037   -0.15316
 39 Pd    0.06847    0.18108   -0.06692
 40 Pd    0.00952   -0.16153   -0.08270
 41 Pd    0.20866    0.10554    0.04837
 42 Pd    0.29067   -0.00094    0.20857
 43 Pd   -0.10617   -0.03634    0.31707
 44 Pd   -0.04623   -0.12767   -0.14603
 45 Au   -0.32026    0.09571    0.34743
 46 Pd   -0.16329   -0.07945   -0.28271
 47 Au    0.17997    0.03362    0.06379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288346    0.008938   10.037104    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091597    2.181918   10.036681    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580786    4.000959   10.819570    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789839    1.832942   10.837632    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271148    3.630393   11.582071    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470846    1.463098   11.618698    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977731    3.268276   12.460511    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.183762    1.098899   12.440842    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699243    2.911721   13.289516    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896270    0.748887   13.275320    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372689    2.571363   14.116874    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582292    0.385094   14.103109    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081321    2.205846   14.894139    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278047    0.001537   14.909553    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799924    1.827208   15.721331    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588108    4.033865   15.733860    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481174    1.471368   16.574048    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269656    3.660763   16.557272    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169165    1.103504   17.407298    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975673    3.290123   17.434070    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902974    0.745133   18.185757    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706318    2.926311   18.181883    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590973    0.378219   18.970160    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374020    2.570479   18.964013    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876912    4.375339   10.014760    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.661017    6.605494    9.970858    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176070    8.456087   10.825467    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.393352    6.240746   10.770652    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865888    8.105924   11.599479    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.071306    5.872650   11.555888    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559604    7.729091   12.462560    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.784203    5.473401   12.462542    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274628    7.338611   13.295560    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484775    5.120088   13.315073    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.968010    6.986278   14.139657    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165475    4.747589   14.140300    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677155    6.585544   14.929467    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879887    4.381373   14.913507    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375031    6.209457   15.720390    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185325    8.446248   15.729015    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077025    5.846900   16.546823    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892124    8.072253   16.559930    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797919    5.496519   17.395337    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.553420    7.691624   17.406186    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481076    5.117405   18.179263    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.248860    7.338388   18.228609    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162150    4.755786   18.984982    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.991662    6.965738   19.019632    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:21:59  -146.699499  -1.40
iter:   2 18:23:12  -181.061787  -1.18  -1.80
iter:   3 18:24:19  -142.636431  -1.77  -1.46
iter:   4 18:25:17  -138.999710  -2.21  -2.01
iter:   5 18:26:12  -138.456361  -2.92  -2.33
iter:   6 18:27:12  -138.273900  -2.82  -2.48
iter:   7 18:28:13  -138.234862c -3.83  -2.65
iter:   8 18:29:15  -138.231977c -3.64  -2.75
iter:   9 18:30:12  -138.234880c -4.02  -2.77
iter:  10 18:31:14  -138.197695c -4.25  -2.82
iter:  11 18:32:16  -138.194284c -4.88  -3.05
iter:  12 18:33:29  -138.191154c -4.65  -3.11
iter:  13 18:34:42  -138.190680c -4.62  -3.23
iter:  14 18:36:01  -138.190865c -5.14  -3.37
iter:  15 18:37:21  -138.194855c -5.13  -3.49
iter:  16 18:38:41  -138.191713c -5.46  -3.40
iter:  17 18:40:01  -138.190445c -5.22  -3.45
iter:  18 18:41:18  -138.190414c -5.65  -3.75
iter:  19 18:42:30  -138.190164c -6.23  -3.85
iter:  20 18:43:41  -138.189983c -6.06  -3.87
iter:  21 18:45:06  -138.189739c -6.25  -4.06c
iter:  22 18:46:32  -138.189497c -6.51  -4.20c
iter:  23 18:47:58  -138.189768c -6.92  -4.08c
iter:  24 18:49:22  -138.189671c -6.88  -4.23c
iter:  25 18:50:44  -138.189676c -6.96  -4.41c
iter:  26 18:52:04  -138.189733c -7.54c -4.56c

Converged after 26 iterations.

Dipole moment: (-155.757720, 1.320498, 0.001406) |e|*Ang

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

Kinetic:       -241.307971
Potential:      +36.557976
External:        +0.000000
XC:             +71.353654
Entropy (-ST):   -2.661810
Local:           -3.462487
--------------------------
Free energy:   -139.520638
Extrapolated:  -138.189733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39051    1.47637
  0   358     -0.36696    1.38042
  0   359     -0.34713    1.29257
  0   360     -0.31845    1.15669

  1   357     -0.33417    1.23228
  1   358     -0.31366    1.13325
  1   359     -0.28925    1.01198
  1   360     -0.27691    0.95034


Fermi level: -0.28685

No gap

Forces in eV/Ang:
  0 Pd    0.01106    0.07302    0.17646
  1 Pd    0.15552   -0.09948    0.08556
  2 Pd    0.00014   -0.04072    0.02422
  3 Pd    0.02311    0.02915    0.05102
  4 Au   -0.08686    0.03978   -0.19911
  5 Pd   -0.07990    0.00471   -0.09704
  6 Pd   -0.09320    0.10388    0.06582
  7 Pd   -0.06886    0.02333    0.09509
  8 Pd    0.08186   -0.06552    0.05676
  9 Pd    0.01460   -0.02333    0.01093
 10 Pd    0.00974   -0.02011   -0.01036
 11 Pd    0.02085    0.01665    0.01020
 12 Pd   -0.00632    0.02297    0.07055
 13 Au   -0.02586    0.06712    0.16175
 14 Pd   -0.03068    0.03593    0.00777
 15 Pd   -0.07430   -0.05242    0.02478
 16 Pd    0.04945   -0.02375   -0.08595
 17 Pd    0.04307   -0.09838   -0.03480
 18 Pd   -0.00817   -0.01673    0.11371
 19 Au    0.05656   -0.03673    0.24919
 20 Pd    0.01266   -0.03086   -0.06435
 21 Pd    0.01876    0.00902   -0.08515
 22 Pd    0.01172    0.07638   -0.17459
 23 Pd   -0.04127    0.04677   -0.21103
 24 Pd    0.08366   -0.16771    0.07911
 25 Au   -0.02753    0.00594   -0.03034
 26 Pd    0.01566    0.08625    0.06310
 27 Au   -0.06437   -0.04655   -0.12644
 28 Pd   -0.02154    0.03252   -0.13484
 29 Au    0.03969    0.04129   -0.20077
 30 Pd   -0.10318   -0.00794   -0.02490
 31 Au   -0.08942    0.13788    0.00113
 32 Pd    0.04889   -0.10804   -0.06623
 33 Pd    0.10853   -0.02307   -0.11968
 34 Au    0.04101   -0.06322   -0.19554
 35 Pd    0.04271   -0.03636   -0.15329
 36 Pd   -0.01642    0.01009    0.04822
 37 Pd    0.00262   -0.06433    0.09038
 38 Pd    0.01246    0.06969    0.09885
 39 Pd   -0.09284    0.09723    0.16402
 40 Pd    0.03024   -0.01841    0.14142
 41 Pd    0.09402   -0.01491    0.04841
 42 Pd    0.07366   -0.03003    0.12338
 43 Pd    0.02622   -0.02191    0.14860
 44 Pd   -0.01822   -0.01031   -0.07375
 45 Au   -0.05736    0.04417    0.11848
 46 Pd   -0.12920    0.03818   -0.17170
 47 Au    0.01063    0.00398   -0.08132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291178    0.019467   10.065690    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113312    2.166651   10.054328    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579319    3.990042   10.822499    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791973    1.836571   10.847419    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258804    3.628252   11.546810    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458297    1.463121   11.603045    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967426    3.274664   12.468846    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176610    1.101598   12.448688    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710786    2.899886   13.298718    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898205    0.749344   13.276174    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371704    2.570234   14.119676    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583604    0.390861   14.105578    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081629    2.210047   14.898071    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274384    0.009862   14.927497    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797679    1.830486   15.719347    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579236    4.028217   15.736445    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486162    1.469667   16.567625    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272524    3.648277   16.553558    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166303    1.102353   17.427523    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.982833    3.284149   17.475895    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906035    0.743929   18.176430    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711759    2.926331   18.169289    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592954    0.389725   18.940585    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367215    2.577156   18.928841    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888046    4.350868   10.027196    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656631    6.608140    9.961333    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177452    8.472047   10.834233    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.387704    6.237466   10.745683    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862228    8.118765   11.575419    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075080    5.879524   11.515126    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546386    7.734996   12.460479    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.776635    5.485162   12.463565    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279198    7.327695   13.291301    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497547    5.115291   13.308384    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971762    6.983571   14.124963    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167941    4.739978   14.130781    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677364    6.584644   14.937887    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881948    4.370468   14.923729    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374845    6.213720   15.729091    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175627    8.461525   15.747244    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080828    5.841430   16.562034    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907577    8.072610   16.566690    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.812602    5.492914   17.414293    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554401    7.688271   17.430352    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477964    5.113588   18.167500    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.235523    7.345601   18.249794    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.143416    4.758736   18.958753    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.996576    6.966895   19.011214    ( 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 18:53:57  -141.617089  -1.95
iter:   2 18:55:18  -163.425714  -1.51  -1.99
iter:   3 18:56:38  -140.700348  -2.07  -1.60
iter:   4 18:57:58  -138.579027  -2.58  -2.16
iter:   5 18:59:19  -138.347366  -3.26  -2.60
iter:   6 19:00:43  -138.345504c -3.66  -2.80
iter:   7 19:02:05  -138.298227c -4.13  -2.80
iter:   8 19:03:26  -138.291605c -4.70  -3.00
iter:   9 19:04:46  -138.286901c -4.26  -3.10
iter:  10 19:06:06  -138.285683c -4.85  -3.33
iter:  11 19:07:21  -138.285765c -5.42  -3.43
iter:  12 19:09:28  -138.284982c -5.13  -3.48
iter:  13 19:11:23  -138.286025c -5.50  -3.52
iter:  14 19:12:34  -138.284769c -5.55  -3.59
iter:  15 19:13:47  -138.284344c -6.20  -3.64
iter:  16 19:15:05  -138.284186c -6.17  -3.82
iter:  17 19:16:26  -138.284288c -6.10  -3.87
iter:  18 19:17:53  -138.284014c -6.44  -4.06c
iter:  19 19:19:09  -138.284171c -6.66  -4.05c
iter:  20 19:20:27  -138.284062c -7.03  -4.21c
iter:  21 19:21:49  -138.284164c -6.70  -4.19c
iter:  22 19:23:11  -138.284104c -7.05  -4.34c
iter:  23 19:24:33  -138.284194c -7.26  -4.51c
iter:  24 19:25:48  -138.284114c -7.68c -4.50c

Converged after 24 iterations.

Dipole moment: (-156.238056, 0.349991, 0.002757) |e|*Ang

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

Kinetic:       -242.188617
Potential:      +37.192651
External:        +0.000000
XC:             +71.451490
Entropy (-ST):   -2.651691
Local:           -3.413793
--------------------------
Free energy:   -139.609960
Extrapolated:  -138.284114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39542    1.47023
  0   358     -0.37161    1.37251
  0   359     -0.35135    1.28213
  0   360     -0.32448    1.15441

  1   357     -0.34116    1.23460
  1   358     -0.31883    1.12674
  1   359     -0.29478    1.00714
  1   360     -0.28180    0.94231


Fermi level: -0.29335

No gap

Forces in eV/Ang:
  0 Pd   -0.00053    0.04154    0.06860
  1 Pd    0.08786   -0.02390    0.02085
  2 Pd   -0.03807    0.04880    0.01985
  3 Pd    0.03178    0.02396    0.03840
  4 Au    0.01101    0.02665   -0.11670
  5 Pd   -0.02070    0.00937   -0.03735
  6 Pd   -0.04887    0.10533    0.06601
  7 Pd   -0.06891    0.03421    0.17166
  8 Pd   -0.00935    0.07467   -0.00646
  9 Pd   -0.01831   -0.03820    0.05773
 10 Pd    0.04125    0.00195   -0.08115
 11 Pd    0.00593   -0.06656   -0.01592
 12 Pd   -0.00374    0.00279    0.11315
 13 Au    0.02009   -0.04519    0.05083
 14 Pd   -0.03438   -0.01881    0.03422
 15 Pd    0.01617    0.00283   -0.03885
 16 Pd    0.01986   -0.02195   -0.14350
 17 Pd    0.07375   -0.01651   -0.13577
 18 Pd    0.01651   -0.00497    0.09385
 19 Au    0.02117    0.00061    0.11643
 20 Pd    0.01038   -0.05285    0.00678
 21 Pd   -0.01835    0.00219   -0.02999
 22 Pd    0.00626    0.05931   -0.01965
 23 Pd   -0.02519    0.02768   -0.04377
 24 Pd    0.07349   -0.10006    0.03467
 25 Au   -0.02377   -0.02655    0.01097
 26 Pd   -0.00331   -0.04261    0.05393
 27 Au   -0.04256   -0.00498   -0.05740
 28 Pd   -0.00945   -0.02583   -0.07805
 29 Au   -0.01198    0.01951   -0.13235
 30 Pd   -0.03542   -0.04839    0.05372
 31 Au   -0.00908    0.03225    0.01260
 32 Pd   -0.00577   -0.04047   -0.02603
 33 Pd    0.01470    0.01545   -0.08510
 34 Au   -0.03354   -0.02600   -0.02955
 35 Pd    0.04520    0.02806   -0.10860
 36 Pd    0.00445   -0.00169    0.01731
 37 Pd   -0.02412    0.02191    0.08256
 38 Pd    0.04846    0.03468    0.04043
 39 Pd    0.00213   -0.05068    0.03978
 40 Pd    0.04140    0.02909   -0.03211
 41 Pd   -0.01342   -0.07050   -0.10151
 42 Pd   -0.00841   -0.01895    0.07344
 43 Pd    0.03596   -0.01308    0.09224
 44 Pd   -0.00272    0.02587   -0.03238
 45 Au    0.01441    0.02875    0.09748
 46 Pd   -0.10743    0.04898   -0.04325
 47 Au   -0.01983    0.00695   -0.04025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293266    0.031813   10.093809    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.138769    2.153999   10.069959    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571811    3.989191   10.826961    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797555    1.842059   10.860047    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253784    3.627405   11.505787    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447600    1.464283   11.587708    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955584    3.290534   12.483252    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163197    1.108135   12.477095    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715584    2.903879   13.303296    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896321    0.745468   13.285349    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376463    2.570777   14.110595    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584434    0.385256   14.104936    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081808    2.213243   14.914950    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.275538    0.006724   14.942781    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792107    1.828423   15.722101    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577758    4.026465   15.731301    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490994    1.466123   16.544473    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284049    3.639603   16.530843    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166487    1.101552   17.455309    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989632    3.280606   17.520190    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909960    0.736556   18.172306    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713229    2.926061   18.157456    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595174    0.405639   18.918980    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359079    2.585162   18.900187    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905284    4.321483   10.040021    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.650271    6.606313    9.955267    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177271    8.475920   10.847384    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.379672    6.236543   10.719569    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858449    8.125799   11.547603    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.074340    5.886839   11.466035    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534321    7.734115   12.468487    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.773618    5.492773   12.466528    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279616    7.317576   13.287440    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505522    5.114339   13.296487    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967524    6.981120   14.118777    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174595    4.739010   14.114614    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679433    6.582732   14.945981    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880126    4.367071   14.940967    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381375    6.218697   15.737541    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172390    8.462649   15.760934    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089156    5.841590   16.562895    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914954    8.062973   16.554405    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.821394    5.488299   17.436877    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559219    7.684269   17.459536    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475578    5.114395   18.155356    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.227928    7.354516   18.278813    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.116141    4.766805   18.936730    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.997836    6.968909   19.001853    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:27:31  -139.200418  -2.05
iter:   2 19:28:49  -147.727469  -2.07  -2.28
iter:   3 19:30:14  -138.905137  -2.55  -1.82
iter:   4 19:31:24  -138.372252  -3.12  -2.44
iter:   5 19:32:51  -138.355541  -3.70  -2.91
iter:   6 19:34:07  -138.345856c -4.31  -2.99
iter:   7 19:35:18  -138.344348c -4.44  -3.12
iter:   8 19:36:43  -138.342266c -4.55  -3.24
iter:   9 19:37:55  -138.341193c -5.01  -3.43
iter:  10 19:39:07  -138.341353c -5.19  -3.52
iter:  11 19:40:21  -138.340801c -5.23  -3.59
iter:  12 19:41:18  -138.339852c -5.51  -3.53
iter:  13 19:42:07  -138.339869c -5.92  -3.78
iter:  14 19:43:12  -138.339718c -6.13  -3.90
iter:  15 19:44:24  -138.339709c -6.09  -3.91
iter:  16 19:45:27  -138.339815c -6.27  -4.12c
iter:  17 19:46:28  -138.339636c -6.68  -4.17c
iter:  18 19:47:29  -138.339835c -6.89  -4.18c
iter:  19 19:48:24  -138.339790c -6.92  -4.23c
iter:  20 19:49:28  -138.339683c -7.00  -4.31c
iter:  21 19:50:48  -138.339731c -7.33  -4.44c
iter:  22 19:52:08  -138.339735c -7.52c -4.57c

Converged after 22 iterations.

Dipole moment: (-156.489221, -0.385079, 0.003272) |e|*Ang

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

Kinetic:       -242.638426
Potential:      +37.453695
External:        +0.000000
XC:             +71.573041
Entropy (-ST):   -2.638065
Local:           -3.409012
--------------------------
Free energy:   -139.658768
Extrapolated:  -138.339735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40273    1.46907
  0   358     -0.37824    1.36827
  0   359     -0.35697    1.27301
  0   360     -0.33160    1.15203

  1   357     -0.34794    1.23071
  1   358     -0.32817    1.13523
  1   359     -0.30201    1.00528
  1   360     -0.28659    0.92830


Fermi level: -0.30095

No gap

Forces in eV/Ang:
  0 Pd   -0.00037    0.00185    0.00786
  1 Pd    0.00218    0.01148    0.01720
  2 Pd    0.01661    0.09106   -0.00084
  3 Pd    0.00413   -0.03386    0.04996
  4 Au    0.05316    0.01611   -0.02924
  5 Pd    0.03535    0.01244    0.04820
  6 Pd   -0.00598    0.02552    0.04598
  7 Pd    0.00713    0.03283    0.07957
  8 Pd   -0.06711    0.06628    0.00684
  9 Pd   -0.03406    0.00962    0.04224
 10 Pd    0.02072    0.01514   -0.11911
 11 Pd   -0.01746   -0.04030   -0.07730
 12 Pd    0.02684   -0.02611    0.09390
 13 Au    0.04547   -0.07854    0.02278
 14 Pd   -0.00878   -0.02815    0.01632
 15 Pd    0.06558    0.03031   -0.05856
 16 Pd   -0.01155   -0.00848   -0.08107
 17 Pd    0.05369    0.05399   -0.08216
 18 Pd    0.02782    0.00421    0.01473
 19 Au   -0.04068    0.03947    0.01176
 20 Pd    0.01306   -0.04270    0.05136
 21 Pd   -0.01724   -0.00658    0.00273
 22 Pd   -0.01440    0.00984    0.03425
 23 Pd   -0.01393    0.02080    0.03738
 24 Pd    0.01138    0.01241   -0.01542
 25 Au   -0.01079   -0.02063    0.03631
 26 Pd   -0.04663   -0.06940    0.05286
 27 Au   -0.03014    0.01955    0.01281
 28 Pd    0.00658   -0.07946    0.02449
 29 Au    0.00345   -0.02466   -0.02948
 30 Pd    0.02758   -0.05577    0.03507
 31 Au   -0.03860    0.01023    0.03632
 32 Pd   -0.04187    0.00084   -0.01447
 33 Pd   -0.00089    0.04105   -0.03034
 34 Au   -0.03161   -0.03596   -0.06009
 35 Pd    0.00251    0.06525   -0.07869
 36 Pd    0.02019   -0.03405    0.00643
 37 Pd   -0.01437    0.05700    0.04757
 38 Pd    0.06079   -0.01247   -0.02229
 39 Pd    0.01347   -0.10552   -0.02107
 40 Pd    0.00331    0.00954   -0.05876
 41 Pd   -0.03070   -0.04792   -0.05211
 42 Pd   -0.06279    0.00532   -0.00004
 43 Pd   -0.00313    0.01357   -0.00932
 44 Pd    0.01022    0.02352   -0.01188
 45 Au    0.06231    0.01253    0.04390
 46 Pd   -0.03191    0.03006    0.01892
 47 Au   -0.01969    0.00816   -0.01176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294129    0.036043   10.104812    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.147260    2.150509   10.078107    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572204    3.998184   10.828130    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799374    1.839462   10.870233    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257339    3.628540   11.488561    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447860    1.466001   11.588166    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951105    3.297239   12.492865    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160577    1.113781   12.493066    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710130    2.910639   13.306571    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892111    0.746201   13.292308    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379597    2.572623   14.094956    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582582    0.380415   14.095759    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085252    2.211352   14.929944    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280725   -0.002151   14.951153    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789739    1.825064   15.724135    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584139    4.029004   15.723566    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491194    1.464228   16.529504    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293073    3.642648   16.516083    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169388    1.101785   17.465702    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987014    3.283789   17.536939    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912845    0.729909   18.176305    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712411    2.925151   18.153516    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594146    0.411680   18.914108    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354711    2.590293   18.893471    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911626    4.313576   10.042578    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.647039    6.603972    9.956814    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171691    8.470933   10.857729    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.373713    6.238373   10.711936    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857936    8.119801   11.541350    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075194    5.886318   11.446177    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533379    7.728391   12.473948    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.767256    5.497056   12.471744    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275206    7.314206   13.284463    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508896    5.118347   13.289930    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.963420    6.976061   14.108331    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176357    4.745478   14.100938    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682435    6.577941   14.949718    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878454    4.371558   14.951533    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389917    6.218532   15.737553    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171973    8.452508   15.763665    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091678    5.841742   16.558184    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915207    8.055514   16.546933    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.817905    5.487545   17.444191    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559742    7.684646   17.467840    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475860    5.116688   18.149668    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.231760    7.358919   18.293196    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.104134    4.772345   18.930589    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.996618    6.970497   18.997435    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:54:05  -138.609293  -2.56
iter:   2 19:55:23  -140.978338  -2.70  -2.56
iter:   3 19:56:40  -138.395954  -3.04  -2.06
iter:   4 19:57:59  -138.368592  -4.16  -2.95
iter:   5 19:59:19  -138.366114c -4.62  -3.21
iter:   6 20:00:40  -138.366291c -4.87  -3.28
iter:   7 20:02:00  -138.363196c -4.94  -3.33
iter:   8 20:03:17  -138.362919c -5.13  -3.51
iter:   9 20:04:34  -138.363639c -5.55  -3.66
iter:  10 20:05:52  -138.362523c -5.49  -3.67
iter:  11 20:07:11  -138.362708c -5.80  -3.88
iter:  12 20:08:29  -138.362494c -6.25  -3.96
iter:  13 20:09:48  -138.362439c -6.24  -4.08c
iter:  14 20:11:06  -138.362167c -6.51  -4.22c
iter:  15 20:12:25  -138.362357c -6.84  -4.28c
iter:  16 20:13:42  -138.362172c -6.95  -4.31c
iter:  17 20:15:07  -138.362239c -7.19  -4.44c
iter:  18 20:16:29  -138.362182c -7.28  -4.56c
iter:  19 20:17:49  -138.362211c -7.61c -4.69c

Converged after 19 iterations.

Dipole moment: (-156.469847, -0.348847, 0.002516) |e|*Ang

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

Kinetic:       -242.700779
Potential:      +37.462796
External:        +0.000000
XC:             +71.585756
Entropy (-ST):   -2.633100
Local:           -3.393435
--------------------------
Free energy:   -139.678761
Extrapolated:  -138.362211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40704    1.47169
  0   358     -0.38246    1.37078
  0   359     -0.36071    1.27344
  0   360     -0.33422    1.14708

  1   357     -0.35035    1.22486
  1   358     -0.33418    1.14688
  1   359     -0.30527    1.00340
  1   360     -0.28859    0.92014


Fermi level: -0.30459

No gap

Forces in eV/Ang:
  0 Pd   -0.00701    0.00525   -0.00115
  1 Pd   -0.00559    0.00227    0.01392
  2 Pd    0.01311    0.04082    0.01017
  3 Pd    0.00571   -0.03139    0.05075
  4 Au    0.03695    0.01621   -0.01248
  5 Pd    0.02147    0.01369    0.04087
  6 Pd    0.01154   -0.00811    0.02479
  7 Pd    0.02489    0.00998    0.02970
  8 Pd   -0.04616    0.04066    0.00765
  9 Pd   -0.02501    0.00433    0.02624
 10 Pd    0.01152    0.00367   -0.05657
 11 Pd   -0.00674   -0.01614   -0.04912
 12 Pd    0.01804   -0.01034    0.05867
 13 Au    0.00310   -0.02134   -0.00153
 14 Pd    0.00041   -0.01127    0.02466
 15 Pd    0.05060    0.00818   -0.02437
 16 Pd    0.00123    0.01583   -0.03858
 17 Pd    0.00653    0.02313   -0.03252
 18 Pd    0.00988    0.00965    0.00175
 19 Au   -0.02334    0.00839   -0.00747
 20 Pd   -0.00213    0.01042    0.02233
 21 Pd   -0.01254    0.00431   -0.01766
 22 Pd   -0.00053    0.00075    0.01204
 23 Pd   -0.00340    0.01046    0.00223
 24 Pd   -0.00097    0.01547   -0.01777
 25 Au   -0.01063   -0.00489    0.02267
 26 Pd   -0.03302   -0.03263    0.03889
 27 Au    0.00052    0.01224    0.01542
 28 Pd    0.00131   -0.03633    0.02686
 29 Au   -0.01407   -0.03567   -0.01788
 30 Pd    0.03171   -0.01603    0.01670
 31 Au   -0.00647   -0.02942    0.00868
 32 Pd   -0.02633    0.01958   -0.01907
 33 Pd   -0.01242    0.01550   -0.02238
 34 Au   -0.02575    0.01036   -0.02783
 35 Pd   -0.00856    0.01764   -0.05166
 36 Pd    0.01491   -0.01703    0.01236
 37 Pd   -0.00538    0.01340    0.04163
 38 Pd    0.03689   -0.02121   -0.00287
 39 Pd    0.02922   -0.07513   -0.00535
 40 Pd   -0.01371    0.00408   -0.03437
 41 Pd   -0.01490   -0.01635   -0.04139
 42 Pd   -0.02700   -0.00357   -0.01402
 43 Pd    0.00737    0.01023   -0.02020
 44 Pd   -0.00484    0.02387   -0.02646
 45 Au    0.01450    0.00989    0.00236
 46 Pd   -0.00810    0.01321    0.02654
 47 Au   -0.00842   -0.00430    0.00556

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293587    0.040475   10.113362    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.153418    2.147143   10.086145    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573861    4.007071   10.831026    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801705    1.833986   10.884437    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263235    3.631698   11.473940    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449505    1.469085   11.592601    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949578    3.300158   12.502379    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162182    1.118144   12.506716    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701923    2.919105   13.310265    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886429    0.746775   13.300014    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382989    2.573707   14.079541    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581092    0.376086   14.084430    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089512    2.209651   14.947018    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282540   -0.007976   14.956807    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788300    1.822263   15.729278    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593953    4.030411   15.716742    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492502    1.465939   16.515194    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298376    3.645529   16.503376    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171780    1.103346   17.473662    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983471    3.285300   17.548862    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913968    0.728897   18.180127    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710554    2.925664   18.146794    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594150    0.416261   18.909854    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351370    2.595121   18.885695    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.916114    4.308734   10.042615    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.643148    6.602461    9.959917    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164289    8.465550   10.869885    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.370601    6.240574   10.707602    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857304    8.113285   11.539347    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.073319    5.881159   11.428644    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536223    7.724162   12.479027    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.762987    5.495241   12.475198    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269781    7.314494   13.279220    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509834    5.121758   13.281886    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.957667    6.975714   14.097759    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176328    4.749733   14.084802    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686129    6.573273   14.954618    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876996    4.373877   14.964842    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399681    6.215765   15.738893    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175648    8.437744   15.766843    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091158    5.842038   16.552468    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914863    8.049458   16.536909    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.814274    5.485861   17.447888    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561839    7.685872   17.471834    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474549    5.121373   18.140936    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.233540    7.363544   18.302658    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.094655    4.777475   18.928776    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.995284    6.970490   18.995278    ( 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 20:19:42  -138.590463  -2.57
iter:   2 20:21:03  -140.372790  -2.79  -2.59
iter:   3 20:22:22  -138.450091  -3.09  -2.12
iter:   4 20:23:41  -138.391145  -4.11  -2.77
iter:   5 20:24:56  -138.377742c -4.65  -3.07
iter:   6 20:26:29  -138.373962c -4.71  -3.23
iter:   7 20:27:35  -138.373131c -4.96  -3.38
iter:   8 20:28:46  -138.373026c -5.07  -3.51
iter:   9 20:29:59  -138.373192c -5.57  -3.66
iter:  10 20:31:11  -138.373717c -5.46  -3.73
iter:  11 20:32:24  -138.373055c -5.69  -3.54
iter:  12 20:33:37  -138.372614c -6.16  -3.90
iter:  13 20:34:50  -138.372520c -6.44  -4.00c
iter:  14 20:36:03  -138.372288c -6.44  -4.12c
iter:  15 20:37:15  -138.372254c -6.59  -4.30c
iter:  16 20:38:31  -138.372060c -6.78  -4.40c
iter:  17 20:39:43  -138.372225c -7.19  -4.33c
iter:  18 20:40:58  -138.372161c -7.39  -4.47c
iter:  19 20:42:11  -138.372172c -7.36  -4.61c
iter:  20 20:43:23  -138.372177c -7.59c -4.71c

Converged after 20 iterations.

Dipole moment: (-156.322761, -0.307532, 0.001024) |e|*Ang

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

Kinetic:       -242.154122
Potential:      +36.991989
External:        +0.000000
XC:             +71.499271
Entropy (-ST):   -2.628739
Local:           -3.394946
--------------------------
Free energy:   -139.686546
Extrapolated:  -138.372177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41002    1.47382
  0   358     -0.38500    1.37127
  0   359     -0.36469    1.28059
  0   360     -0.33523    1.14013

  1   357     -0.35138    1.21825
  1   358     -0.33927    1.15988
  1   359     -0.30767    1.00325
  1   360     -0.28975    0.91385


Fermi level: -0.30702

No gap

Forces in eV/Ang:
  0 Pd   -0.01264    0.00296   -0.00330
  1 Pd    0.00244   -0.00580    0.01050
  2 Pd    0.00663   -0.01396    0.00556
  3 Pd   -0.00316   -0.00350    0.02907
  4 Au    0.00554   -0.00940    0.00090
  5 Pd    0.01299    0.01319    0.02728
  6 Pd    0.01970   -0.02926    0.00388
  7 Pd    0.01942    0.00526   -0.01369
  8 Pd   -0.00666   -0.00666    0.02612
  9 Pd   -0.00535    0.00687    0.02701
 10 Pd   -0.00133    0.00591   -0.00285
 11 Pd   -0.00648    0.01732   -0.00625
 12 Pd    0.00336   -0.01197    0.00759
 13 Au    0.00366    0.01361   -0.00568
 14 Pd    0.01725   -0.00980    0.00266
 15 Pd    0.01519   -0.00868   -0.01086
 16 Pd   -0.00420    0.00994    0.00312
 17 Pd   -0.01237    0.00281    0.01213
 18 Pd   -0.00611    0.00328   -0.01865
 19 Au   -0.02067    0.00784   -0.00564
 20 Pd    0.00040    0.01500    0.00779
 21 Pd    0.00593    0.00820   -0.01227
 22 Pd    0.00026   -0.00750   -0.02277
 23 Pd   -0.00479    0.00973   -0.01699
 24 Pd   -0.00392   -0.00219   -0.00768
 25 Au   -0.00191    0.00932    0.01061
 26 Pd   -0.00152   -0.00074    0.00712
 27 Au    0.00092    0.01016   -0.00332
 28 Pd   -0.00307   -0.01522    0.03002
 29 Au    0.00656   -0.02002    0.00027
 30 Pd    0.00978    0.00483   -0.00918
 31 Au   -0.00530   -0.01437    0.01082
 32 Pd   -0.00945    0.01206    0.01046
 33 Pd   -0.01069   -0.00229    0.00559
 34 Au    0.00581   -0.00607   -0.01371
 35 Pd   -0.00770   -0.01063   -0.00515
 36 Pd   -0.00130   -0.00753   -0.00850
 37 Pd    0.00018    0.00227    0.00467
 38 Pd    0.00175   -0.00757   -0.03027
 39 Pd    0.00780   -0.00610    0.00027
 40 Pd   -0.00895   -0.01168   -0.00131
 41 Pd    0.00740    0.01552    0.00353
 42 Pd   -0.00611    0.00513   -0.01731
 43 Pd   -0.00804    0.01781   -0.03011
 44 Pd   -0.00864    0.00469   -0.01034
 45 Au   -0.00621    0.00742   -0.01086
 46 Pd    0.00871    0.00118    0.01461
 47 Au    0.00340    0.00062    0.00191

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.725    32.725   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    131.556   131.556   1.1% |
Hamiltonian:                                20.073     0.105   0.0% |
 Atomic:                                     4.846     3.790   0.0% |
  XC Correction:                             1.056     1.056   0.0% |
 Calculate atomic Hamiltonians:             10.134    10.134   0.1% |
 Communicate:                                0.056     0.056   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 4.877     4.877   0.0% |
LCAO initialization:                        82.656     0.283   0.0% |
 LCAO eigensolver:                           5.222     0.001   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.177     0.177   0.0% |
  Orbital Layouts:                           0.303     0.303   0.0% |
  Potential matrix:                          4.653     4.653   0.0% |
  Sum over cells:                            0.022     0.022   0.0% |
 LCAO to grid:                              76.122    76.122   0.7% |
 Set positions (LCAO WFS):                   1.029     0.230   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.535     0.535   0.0% |
  ST tci:                                    0.208     0.208   0.0% |
  mktci:                                     0.054     0.054   0.0% |
PWDescriptor:                                0.668     0.668   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               11163.627   404.218   3.5% ||
 Davidson:                                9325.207  1666.108  14.5% |-----|
  Apply H:                                 977.524   960.442   8.4% |--|
   HMM T:                                   17.082    17.082   0.1% |
  Subspace diag:                          1758.734     0.065   0.0% |
   calc_h_matrix:                         1310.904   280.962   2.4% ||
    Apply H:                              1029.941  1010.677   8.8% |---|
     HMM T:                                 19.264    19.264   0.2% |
   diagonalize:                             46.562    46.562   0.4% |
   rotate_psi:                             401.203   401.203   3.5% ||
  calc. matrices:                         3436.192  1522.669  13.3% |----|
   Apply H:                               1913.523  1879.891  16.4% |------|
    HMM T:                                  33.632    33.632   0.3% |
  diagonalize:                             897.271   897.271   7.8% |--|
  rotate_psi:                              589.378   589.378   5.1% |-|
 Density:                                  899.679     0.008   0.0% |
  Atomic density matrices:                   2.393     2.393   0.0% |
  Mix:                                     345.183   345.183   3.0% ||
  Multipole moments:                         0.131     0.131   0.0% |
  Pseudo density:                          551.963   551.955   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              508.083     2.479   0.0% |
  Atomic:                                   76.585    46.968   0.4% |
   XC Correction:                           29.617    29.617   0.3% |
  Calculate atomic Hamiltonians:           287.851   287.851   2.5% ||
  Communicate:                               0.728     0.728   0.0% |
  Poisson:                                   1.265     1.265   0.0% |
  XC 3D grid:                              139.175   139.175   1.2% |
 Orthonormalize:                            26.439     0.003   0.0% |
  calc_s_matrix:                             4.654     4.654   0.0% |
  inverse-cholesky:                          0.435     0.435   0.0% |
  projections:                              14.652    14.652   0.1% |
  rotate_psi_s:                              6.696     6.696   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      45.627    45.627   0.4% |
-------------------------------------------------------------------
Total:                                             11476.979 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 20:43:43 2023
