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

User:   lacmarco@node046.cluster
Date:   Wed Mar 22 17:45:34 2023
Arch:   x86_64
Pid:    72444
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: -10243855.690308

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: 222.16 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     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 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 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 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 17:49:36  -173.134030
iter:   2 17:51:02  -168.934333  -1.28  -1.21
iter:   3 17:52:22  -166.361969  -1.65  -1.24
iter:   4 17:53:51  -160.624734  -1.37  -1.25
iter:   5 17:55:14  -147.231135  -0.72  -1.30
iter:   6 17:56:38  -143.636205  -1.25  -1.61
iter:   7 17:58:00  -137.679918  -1.92  -1.79
iter:   8 17:59:22  -135.664789  -2.25  -1.83
iter:   9 18:00:46  -135.140281  -2.26  -1.91
iter:  10 18:02:09  -135.209524  -2.17  -1.99
iter:  11 18:03:30  -134.205318  -2.85  -2.07
iter:  12 18:04:51  -134.124689  -3.33  -2.19
iter:  13 18:06:12  -133.974554c -3.09  -2.23
iter:  14 18:07:31  -133.804889c -2.82  -2.36
iter:  15 18:08:34  -133.767738c -3.46  -2.50
iter:  16 18:09:32  -133.778588c -3.87  -2.63
iter:  17 18:10:29  -133.829336c -3.81  -2.63
iter:  18 18:11:28  -133.729698c -4.12  -2.63
iter:  19 18:12:36  -133.723765c -3.97  -2.86
iter:  20 18:14:02  -133.724497c -4.82  -3.03
iter:  21 18:15:27  -133.723263c -4.82  -3.06
iter:  22 18:16:53  -133.719448c -4.85  -3.19
iter:  23 18:18:19  -133.722718c -5.13  -3.37
iter:  24 18:19:43  -133.718815c -5.30  -3.42
iter:  25 18:21:06  -133.719390c -6.01  -3.65
iter:  26 18:22:31  -133.719314c -5.87  -3.73
iter:  27 18:23:55  -133.719053c -6.24  -3.82
iter:  28 18:25:15  -133.718782c -6.35  -3.89
iter:  29 18:26:29  -133.719701c -6.70  -3.97
iter:  30 18:27:46  -133.718623c -6.36  -3.90
iter:  31 18:29:05  -133.719030c -6.56  -4.10c
iter:  32 18:30:23  -133.718920c -7.06  -4.22c
iter:  33 18:31:41  -133.718861c -7.34  -4.39c
iter:  34 18:32:59  -133.718846c -7.30  -4.42c
iter:  35 18:34:18  -133.719291c -7.38  -4.49c
iter:  36 18:35:36  -133.718920c -7.41c -4.42c

Converged after 36 iterations.

Dipole moment: (-160.602361, -4.056523, 0.018174) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -221.338735
Potential:      +25.786893
External:        +0.000000
XC:             +66.489354
Entropy (-ST):   -2.533818
Local:           -3.389524
--------------------------
Free energy:   -134.985829
Extrapolated:  -133.718920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42261    1.45183
  0   350     -0.41716    1.42988
  0   351     -0.38322    1.28217
  0   352     -0.36968    1.21878

  1   349     -0.36308    1.18712
  1   350     -0.34807    1.11380
  1   351     -0.33204    1.03412
  1   352     -0.31268    0.93742


Fermi level: -0.32521

No gap

Forces in eV/Ang:
  0 Pd   -0.01584   -0.14434    0.34634
  1 Pd    0.12803    0.04339    0.32002
  2 Pd   -0.04183   -0.00864    0.15291
  3 Pd    0.05329    0.08777   -0.02858
  4 Pd   -0.08154    0.20019   -0.28488
  5 Pd   -0.18932    0.04548   -0.33156
  6 Pd    0.02274    0.29502   -0.15448
  7 Au   -0.27671    0.06235   -0.17202
  8 Pd    0.14638    0.11148   -0.00138
  9 Au    0.18358    0.14796    0.00197
 10 Pd   -0.13311    0.04267   -0.24866
 11 Pd    0.19869    0.04855    0.00468
 12 Pd    0.12332    0.19485   -0.09936
 13 Pd   -0.09439   -0.13688   -0.24897
 14 Pd   -0.04580    0.19674   -0.14819
 15 Pd   -0.24633    0.00249   -0.25203
 16 Au   -0.13813   -0.04738   -0.16902
 17 Au    0.31286    0.33970    0.43972
 18 Au    0.19878   -0.12015    0.68274
 19 Pd    0.16187    0.07865    0.02223
 20 Au   -0.18720    0.05293    0.40733
 21 Pd   -0.01308    0.23038    0.05837
 22 Au    0.01478   -0.05303    0.27153
 23 Pd   -0.26212    0.00471   -0.15712
 24 Pd    0.05444   -0.05901    0.49317
 25 Pd    0.08515   -0.04724    0.48944
 26 Pd    0.01988   -0.10035   -0.13653
 27 Pd   -0.02358    0.00459    0.13151
 28 Pd    0.13808    0.00349   -0.49334
 29 Pd   -0.08492   -0.05380   -0.38931
 30 Pd   -0.15714   -0.06746   -0.12864
 31 Pd    0.05184   -0.05372   -0.17762
 32 Pd   -0.13270   -0.25770   -0.14774
 33 Pd   -0.00459   -0.08777   -0.14730
 34 Au    0.10773   -0.18116    0.03235
 35 Pd    0.06467   -0.13197   -0.16855
 36 Pd    0.07798    0.08005   -0.28798
 37 Pd   -0.02100   -0.19510   -0.18004
 38 Au   -0.03359    0.15079    0.02678
 39 Pd   -0.06113   -0.02715   -0.01068
 40 Pd    0.02348   -0.09626    0.34895
 41 Pd    0.01936   -0.21439   -0.05994
 42 Au   -0.05496   -0.10644    0.61800
 43 Pd    0.13027   -0.21097    0.32211
 44 Pd   -0.01559   -0.01383   -0.02783
 45 Pd    0.02749   -0.16307   -0.09916
 46 Pd   -0.02073    0.14988   -0.38639

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.279301   -0.014434   10.034634    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088875    2.202984   10.032002    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583924    4.029985   10.834678    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798249    1.840981   10.816528    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272731    3.684428   11.610285    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466768    1.470311   11.605617    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975939    3.327470   12.442712    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150808    1.105558   12.440958    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705152    2.942675   13.277408    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913686    0.747677   13.277744    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369982    2.569353   14.072067    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607975    0.371296   14.097401    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088404    2.218130   14.906384    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271447   -0.013688   14.891423    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788341    1.851878   15.720887    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563473    4.031098   15.710503    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.471887    1.461025   16.538191    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312172    3.698379   16.599065    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.198357    1.087307   17.442754    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989852    3.305833   17.376703    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876608    0.738175   18.234599    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689206    2.954565   18.199704    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.589585    0.361137   19.040406    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357081    2.565557   18.997541    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876703    4.391389   10.049317    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674959    6.591211   10.048944    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180467    8.418104   10.805733    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380935    6.229953   10.832538    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.885067    8.062047   11.589440    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067580    5.857673   11.599843    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548324    7.688512   12.445296    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774035    5.491240   12.440398    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.267616    7.303047   13.262773    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485241    5.121394   13.262817    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.984438    6.944260   14.100169    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184946    4.750534   14.080079    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674242    6.603940   14.887522    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869159    4.377780   14.898316    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.379934    6.244573   15.738385    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172366    8.425425   15.734638    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078420    5.853428   16.589988    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873194    8.040259   16.549099    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.763355    5.485968   17.436279    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577064    7.674160   17.406691    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484141    5.128789   18.191084    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283635    7.312510   18.183950    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.971592    6.977364   18.974614    ( 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 18:37:34  -151.454456  -1.39
iter:   2 18:38:55  -213.837358  -0.80  -1.63
iter:   3 18:40:16  -142.229680  -1.49  -1.31
iter:   4 18:41:35  -135.299682  -2.02  -1.91
iter:   5 18:42:55  -134.658534  -2.82  -2.32
iter:   6 18:44:16  -134.375416  -2.91  -2.42
iter:   7 18:45:37  -134.158246  -3.18  -2.41
iter:   8 18:46:59  -134.115699c -3.68  -2.64
iter:   9 18:48:20  -134.089861c -4.05  -2.71
iter:  10 18:49:41  -134.065604c -3.74  -2.82
iter:  11 18:51:03  -134.063044c -4.36  -3.04
iter:  12 18:52:25  -134.059949c -4.95  -3.11
iter:  13 18:53:45  -134.072365c -4.64  -3.17
iter:  14 18:55:06  -134.059358c -4.78  -3.13
iter:  15 18:56:28  -134.058886c -5.03  -3.26
iter:  16 18:57:48  -134.058020c -5.60  -3.54
iter:  17 18:59:09  -134.058153c -5.43  -3.60
iter:  18 19:00:29  -134.057375c -5.51  -3.75
iter:  19 19:01:52  -134.058391c -5.90  -3.87
iter:  20 19:03:13  -134.056830c -6.25  -3.83
iter:  21 19:04:36  -134.057520c -6.45  -3.90
iter:  22 19:05:58  -134.057264c -6.42  -4.03c
iter:  23 19:07:20  -134.057309c -6.67  -4.19c
iter:  24 19:08:43  -134.057163c -6.96  -4.27c
iter:  25 19:10:05  -134.057308c -7.13  -4.38c
iter:  26 19:11:26  -134.056999c -6.95  -4.40c
iter:  27 19:12:45  -134.057361c -7.40c -4.42c

Converged after 27 iterations.

Dipole moment: (-158.086840, -2.911630, 0.005928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -228.803624
Potential:      +32.045252
External:        +0.000000
XC:             +67.352295
Entropy (-ST):   -2.521802
Local:           -3.390383
--------------------------
Free energy:   -135.318262
Extrapolated:  -134.057361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42865    1.43619
  0   350     -0.42528    1.42245
  0   351     -0.39731    1.30119
  0   352     -0.37825    1.21225

  1   349     -0.37287    1.18640
  1   350     -0.35476    1.09773
  1   351     -0.33946    1.02154
  1   352     -0.31970    0.92290


Fermi level: -0.33515

No gap

Forces in eV/Ang:
  0 Pd   -0.01455   -0.11807    0.14605
  1 Pd    0.09935    0.01423    0.18146
  2 Pd    0.01655   -0.03326    0.02865
  3 Pd    0.02042    0.00140   -0.00794
  4 Pd   -0.05837    0.08994   -0.22508
  5 Pd   -0.14433    0.03089   -0.25192
  6 Pd   -0.03619    0.04577    0.00014
  7 Au   -0.00453    0.05583    0.05213
  8 Pd    0.04165    0.02036   -0.07724
  9 Au    0.01098   -0.06548   -0.11006
 10 Pd    0.04069    0.08460   -0.02106
 11 Pd   -0.00099   -0.01433   -0.12352
 12 Pd   -0.11972   -0.00966    0.00679
 13 Pd    0.04779    0.06916    0.00598
 14 Pd   -0.03884   -0.03701    0.06360
 15 Pd   -0.01455    0.09704   -0.05706
 16 Au    0.13121   -0.00477   -0.00136
 17 Au    0.06875   -0.02394    0.14472
 18 Au   -0.09012    0.02512    0.23332
 19 Pd    0.13339   -0.03466    0.02592
 20 Au    0.08011    0.09214    0.18992
 21 Pd   -0.00014   -0.00927    0.01248
 22 Au   -0.02581    0.01397    0.04458
 23 Pd   -0.23646   -0.01980   -0.11556
 24 Pd    0.05435   -0.02004    0.20102
 25 Pd    0.07355   -0.06350    0.19978
 26 Pd    0.04911   -0.02547   -0.00345
 27 Pd    0.00044   -0.01099    0.01188
 28 Pd   -0.04659    0.02902   -0.24241
 29 Pd   -0.03636    0.07934   -0.23766
 30 Pd   -0.09924    0.00568    0.00648
 31 Pd   -0.03706    0.03161    0.04051
 32 Pd    0.04746   -0.03862   -0.09139
 33 Pd    0.03185   -0.01455   -0.00743
 34 Au   -0.02497   -0.04294   -0.13649
 35 Pd   -0.03642   -0.03248   -0.03762
 36 Pd    0.00227   -0.06517   -0.02231
 37 Pd    0.01389    0.05517   -0.01786
 38 Au   -0.01684   -0.06424   -0.09295
 39 Pd    0.00292    0.06818   -0.04128
 40 Pd    0.06496   -0.05720    0.06568
 41 Pd    0.03971   -0.02516   -0.01331
 42 Au    0.04892   -0.02028    0.22629
 43 Pd   -0.00655   -0.02978    0.17266
 44 Pd   -0.01999   -0.02769   -0.02981
 45 Pd    0.03565   -0.14686   -0.00199
 46 Pd   -0.04853    0.14637   -0.15400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.276897   -0.034315   10.063190    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105758    2.205993   10.064875    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585244    4.025142   10.842286    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802357    1.843249   10.814746    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262662    3.701703   11.572156    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442162    1.475695   11.562641    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971428    3.340824   12.439083    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143640    1.114819   12.444168    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714420    2.948147   13.266599    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.919554    0.742038   13.262436    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372514    2.582162   14.063256    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612530    0.370443   14.080279    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074615    2.221385   14.904984    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275884   -0.007274   14.886376    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781841    1.851362   15.726259    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555625    4.044694   15.696589    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.486928    1.459241   16.534010    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.329153    3.703063   16.629640    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190479    1.087973   17.491429    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012284    3.302855   17.380845    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883361    0.752279   18.270715    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688878    2.958713   18.202823    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586333    0.361833   19.053038    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.317902    2.562906   18.977709    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885571    4.387200   10.089009    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687232    6.581237   10.088375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187787    8.412181   10.802028    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380439    6.228529   10.837302    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.881828    8.066178   11.543969    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060501    5.867471   11.557492    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530768    7.687710   12.443161    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770090    5.494380   12.441854    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271102    7.291572   13.246534    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489576    5.117292   13.258301    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.983499    6.933990   14.081892    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181394    4.742885   14.070850    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676400    6.596739   14.877607    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870600    4.380869   14.891572    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.376791    6.239172   15.726050    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171329    8.434295   15.728628    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088037    5.843175   16.607393    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879191    8.031685   16.545827    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768881    5.480625   17.482445    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579228    7.665022   17.438387    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480984    5.124600   18.186267    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289258    7.288171   18.181330    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.964333    7.001323   18.944003    ( 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 19:14:17  -140.452326  -1.70
iter:   2 19:15:19  -171.657786  -1.28  -1.86
iter:   3 19:16:21  -137.922501  -1.90  -1.50
iter:   4 19:17:25  -134.470083  -2.36  -2.08
iter:   5 19:18:56  -134.282217  -3.20  -2.55
iter:   6 19:20:26  -134.200180c -3.30  -2.66
iter:   7 19:21:56  -134.204742c -4.16  -2.88
iter:   8 19:23:21  -134.186064c -4.34  -2.84
iter:   9 19:24:43  -134.182712c -4.30  -2.95
iter:  10 19:26:05  -134.173066c -4.40  -3.06
iter:  11 19:27:29  -134.171248c -5.00  -3.25
iter:  12 19:28:51  -134.172999c -5.00  -3.32
iter:  13 19:30:14  -134.170256c -4.95  -3.41
iter:  14 19:31:37  -134.170669c -5.43  -3.44
iter:  15 19:33:00  -134.169961c -5.69  -3.67
iter:  16 19:34:22  -134.170289c -5.63  -3.60
iter:  17 19:35:45  -134.169845c -6.00  -3.91
iter:  18 19:37:07  -134.169773c -6.22  -4.02c
iter:  19 19:38:28  -134.169564c -6.41  -4.13c
iter:  20 19:39:52  -134.169552c -6.86  -4.32c
iter:  21 19:41:13  -134.169556c -6.94  -4.40c
iter:  22 19:42:35  -134.169489c -7.17  -4.46c
iter:  23 19:43:54  -134.169764c -7.38  -4.50c
iter:  24 19:44:56  -134.169607c -7.45c -4.57c

Converged after 24 iterations.

Dipole moment: (-158.135732, -2.240009, -0.003548) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -230.395327
Potential:      +33.211450
External:        +0.000000
XC:             +67.640976
Entropy (-ST):   -2.508838
Local:           -3.372287
--------------------------
Free energy:   -135.424026
Extrapolated:  -134.169607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43860    1.42781
  0   350     -0.43365    1.40739
  0   351     -0.41216    1.31400
  0   352     -0.38851    1.20386

  1   349     -0.38541    1.18895
  1   350     -0.36583    1.09307
  1   351     -0.35190    1.02369
  1   352     -0.32894    0.90917


Fermi level: -0.34716

No gap

Forces in eV/Ang:
  0 Pd    0.02101   -0.04493    0.03446
  1 Pd    0.04590   -0.02670    0.03662
  2 Pd    0.02947   -0.00593   -0.05542
  3 Pd   -0.01752   -0.02459   -0.04372
  4 Pd   -0.00523   -0.02091   -0.11079
  5 Pd    0.03100   -0.00507   -0.10797
  6 Pd   -0.05385   -0.03279    0.16466
  7 Au   -0.03785    0.02505    0.06603
  8 Pd   -0.04789   -0.05191    0.01937
  9 Au   -0.02417   -0.00412   -0.00230
 10 Pd    0.00140    0.02616   -0.00877
 11 Pd   -0.03553    0.01734   -0.05202
 12 Pd   -0.03033   -0.03117    0.06693
 13 Pd    0.03148    0.00513    0.07519
 14 Pd    0.03284   -0.07028   -0.00472
 15 Pd    0.02782   -0.03420    0.04798
 16 Au    0.00639   -0.01934   -0.09196
 17 Au    0.03289   -0.03108   -0.00327
 18 Au    0.05912   -0.05485    0.09625
 19 Pd    0.03598   -0.06181    0.00387
 20 Au   -0.04171    0.05599    0.03232
 21 Pd    0.00016   -0.06597   -0.02475
 22 Au   -0.00677    0.00555   -0.00617
 23 Pd   -0.13634    0.01045    0.06113
 24 Pd    0.05673    0.00748   -0.02626
 25 Pd    0.04180   -0.07933   -0.03680
 26 Pd   -0.00662    0.02758   -0.03262
 27 Pd    0.00600   -0.00450   -0.05814
 28 Pd   -0.06640    0.01045   -0.12182
 29 Pd    0.00011    0.04261   -0.11428
 30 Pd    0.00894    0.07654    0.14917
 31 Pd   -0.04233    0.02946    0.13270
 32 Pd    0.02255    0.05454   -0.00531
 33 Pd    0.01036    0.03524   -0.00711
 34 Au   -0.05889    0.03709   -0.06271
 35 Pd   -0.01484    0.01700   -0.00786
 36 Pd   -0.03386    0.02051    0.09586
 37 Pd   -0.01334    0.02201    0.06379
 38 Au    0.05108    0.00226   -0.02249
 39 Pd    0.01099    0.03114    0.04651
 40 Pd    0.04765   -0.02312   -0.11926
 41 Pd    0.04888    0.04127   -0.09480
 42 Au    0.03413    0.03643    0.04779
 43 Pd   -0.00391    0.01188    0.04355
 44 Pd    0.00786   -0.00901   -0.01115
 45 Pd    0.01483   -0.02417   -0.04051
 46 Pd   -0.03892    0.07491    0.03009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278749   -0.046011   10.077375    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116686    2.203810   10.080215    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588879    4.023116   10.838590    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801660    1.841485   10.808692    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258829    3.705074   11.546633    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438258    1.476793   11.535871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963836    3.342480   12.457215    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.135005    1.120736   12.451763    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712020    2.944019   13.266231    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.919501    0.741256   13.258286    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372289    2.588962   14.058001    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610864    0.372739   14.069573    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068350    2.219896   14.912088    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280146   -0.006084   14.892404    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783875    1.844119   15.725884    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555135    4.043954   15.696996    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490451    1.456039   16.520316    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.339948    3.703079   16.640424    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197307    1.080457   17.520944    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023663    3.295109   17.382544    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.878481    0.763157   18.287030    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688713    2.953447   18.201025    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.584791    0.362279   19.057602    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.289145    2.563556   18.978975    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895224    4.386597   10.099693    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696151    6.568579   10.097667    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188983    8.413289   10.796010    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380868    6.227650   10.832383    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873915    8.068539   11.513600    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058057    5.874778   11.529653    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526189    7.696398   12.459969    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764285    5.498382   12.457164    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273725    7.293361   13.240609    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491913    5.119902   13.255130    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976857    6.934536   14.069794    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179171    4.742007   14.066227    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673391    6.598061   14.884639    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869159    4.382837   14.896304    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.382017    6.239258   15.720363    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171942    8.440164   15.732742    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096521    5.836979   16.599857    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886877    8.032915   16.532865    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.774053    5.482921   17.504856    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580312    7.662520   17.454297    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481029    5.122321   18.183457    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292723    7.277751   18.174908    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.957541    7.017784   18.936927    ( 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 19:46:27  -134.761568  -2.32
iter:   2 19:47:29  -139.101863  -2.32  -2.37
iter:   3 19:48:54  -134.476583  -2.71  -1.94
iter:   4 19:50:23  -134.224142  -3.48  -2.58
iter:   5 19:51:52  -134.222305c -3.99  -3.09
iter:   6 19:53:21  -134.212551c -4.45  -3.11
iter:   7 19:54:51  -134.211311c -4.69  -3.30
iter:   8 19:56:20  -134.210381c -4.95  -3.41
iter:   9 19:57:39  -134.209171c -5.25  -3.52
iter:  10 19:59:01  -134.211139c -5.39  -3.53
iter:  11 20:00:24  -134.209040c -5.58  -3.65
iter:  12 20:01:46  -134.208890c -5.74  -3.82
iter:  13 20:03:09  -134.209171c -6.17  -3.87
iter:  14 20:04:31  -134.209008c -6.44  -4.04c
iter:  15 20:05:53  -134.208863c -6.40  -4.08c
iter:  16 20:07:16  -134.209613c -6.46  -4.17c
iter:  17 20:08:38  -134.209119c -6.87  -4.18c
iter:  18 20:10:00  -134.209125c -7.28  -4.46c
iter:  19 20:11:21  -134.209227c -7.28  -4.50c
iter:  20 20:12:43  -134.209156c -7.35  -4.55c
iter:  21 20:14:07  -134.209144c -7.60c -4.72c

Converged after 21 iterations.

Dipole moment: (-157.924570, -1.518464, -0.002127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.257271
Potential:      +34.700510
External:        +0.000000
XC:             +67.962139
Entropy (-ST):   -2.499887
Local:           -3.364578
--------------------------
Free energy:   -135.459088
Extrapolated:  -134.209144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44581    1.42476
  0   350     -0.44036    1.40218
  0   351     -0.42142    1.31991
  0   352     -0.39313    1.18785

  1   349     -0.39435    1.19372
  1   350     -0.37439    1.09610
  1   351     -0.35986    1.02371
  1   352     -0.33721    0.91072


Fermi level: -0.35511

No gap

Forces in eV/Ang:
  0 Pd    0.02066   -0.02109   -0.00124
  1 Pd    0.02094   -0.01692    0.00237
  2 Pd    0.00082   -0.00322   -0.02093
  3 Pd   -0.01367   -0.00177   -0.01919
  4 Pd    0.02605   -0.03181   -0.03911
  5 Pd    0.04086   -0.01402   -0.03702
  6 Pd   -0.02187   -0.01845    0.07316
  7 Au   -0.00720    0.01033    0.03809
  8 Pd   -0.03551   -0.01417   -0.00854
  9 Au   -0.05166    0.00195   -0.00628
 10 Pd   -0.01759    0.01561   -0.02031
 11 Pd   -0.02880    0.01339   -0.06350
 12 Pd   -0.00314   -0.03092    0.08281
 13 Pd    0.01610   -0.00032    0.09372
 14 Pd    0.01981   -0.03959   -0.01314
 15 Pd    0.03403   -0.02360    0.04786
 16 Au    0.04919   -0.00002   -0.00264
 17 Au   -0.01125   -0.06875   -0.00349
 18 Au   -0.05742    0.00634    0.03791
 19 Pd    0.00176   -0.01029   -0.00282
 20 Au    0.01341    0.00170    0.00590
 21 Pd   -0.01724   -0.04531   -0.04459
 22 Au   -0.02071   -0.00859   -0.05502
 23 Pd   -0.02449    0.00238    0.02941
 24 Pd    0.03510   -0.00507   -0.01307
 25 Pd    0.02129   -0.04444   -0.01718
 26 Pd   -0.03376    0.03683   -0.02172
 27 Pd    0.00376    0.00380   -0.03849
 28 Pd   -0.01083   -0.01279   -0.05219
 29 Pd    0.01577   -0.00688   -0.04020
 30 Pd    0.00297    0.01980    0.06380
 31 Pd   -0.00055    0.00762    0.05508
 32 Pd    0.00602    0.06421   -0.00890
 33 Pd   -0.02426    0.03238   -0.01438
 34 Au   -0.04570    0.05436   -0.04644
 35 Pd   -0.02049    0.02924   -0.02658
 36 Pd   -0.01324    0.01449    0.10379
 37 Pd    0.00109    0.00343    0.08797
 38 Au    0.02284   -0.01164    0.00142
 39 Pd    0.03086   -0.00021    0.04122
 40 Pd    0.05813    0.01652   -0.10316
 41 Pd    0.00116    0.02700   -0.02280
 42 Au   -0.01226    0.03146   -0.00328
 43 Pd    0.00809    0.03193    0.00021
 44 Pd    0.02459   -0.00614   -0.01277
 45 Pd    0.01489   -0.01200   -0.02560
 46 Pd   -0.01841    0.02483    0.01843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282384   -0.055924   10.086490    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125966    2.200855   10.090512    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590160    4.021447   10.835468    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799889    1.841268   10.803211    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260313    3.703782   11.526698    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440256    1.475659   11.515164    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957456    3.342915   12.474014    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.128661    1.125571   12.459755    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707145    2.941403   13.263855    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912830    0.741668   13.254585    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368877    2.595123   14.050797    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607220    0.375875   14.054370    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065214    2.215851   14.927022    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284023   -0.005967   14.907535    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786934    1.836376   15.723269    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558306    4.041085   15.702142    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.499928    1.454492   16.513767    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.345143    3.694516   16.648680    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191108    1.078183   17.545224    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030713    3.290952   17.383163    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.878373    0.768718   18.298992    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685825    2.946068   18.193920    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580787    0.360832   19.053081    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.270428    2.563972   18.981556    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905221    4.384902   10.107449    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704157    6.555995   10.104240    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184773    8.418454   10.789369    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381439    6.227851   10.825694    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869932    8.067704   11.488098    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058628    5.876762   11.507788    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.522711    7.702146   12.475088    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762123    5.500950   12.470390    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275135    7.301750   13.234939    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489227    5.125113   13.250529    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967816    6.941462   14.056864    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175221    4.744948   14.058674    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670854    6.600685   14.901098    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868823    4.383217   14.910322    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.387026    6.237860   15.717724    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176611    8.442772   15.740165    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109635    5.836022   16.584281    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890372    8.035700   16.524077    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.774076    5.487666   17.519537    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582893    7.664744   17.464370    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484590    5.120123   18.179892    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296920    7.269255   18.167813    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.951520    7.030334   18.932643    ( 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 20:15:43  -134.508189  -2.40
iter:   2 20:16:44  -135.135342  -2.76  -2.52
iter:   3 20:17:46  -134.612508  -3.06  -2.32
iter:   4 20:18:57  -134.244417  -3.70  -2.43
iter:   5 20:20:24  -134.233494  -4.29  -3.12
iter:   6 20:21:52  -134.231025c -4.71  -3.21
iter:   7 20:23:19  -134.228421c -4.70  -3.32
iter:   8 20:24:47  -134.227903c -5.04  -3.49
iter:   9 20:26:14  -134.227889c -5.31  -3.59
iter:  10 20:27:42  -134.227807c -5.40  -3.73
iter:  11 20:29:10  -134.229134c -5.74  -3.91
iter:  12 20:30:38  -134.227687c -6.15  -3.86
iter:  13 20:32:04  -134.227935c -6.22  -3.97
iter:  14 20:33:32  -134.227947c -6.40  -4.16c
iter:  15 20:34:54  -134.227875c -6.60  -4.26c
iter:  16 20:36:08  -134.227859c -6.83  -4.31c
iter:  17 20:37:29  -134.227779c -7.09  -4.42c
iter:  18 20:38:51  -134.227959c -7.32  -4.49c
iter:  19 20:40:13  -134.227651c -7.34  -4.50c
iter:  20 20:41:34  -134.227815c -7.55c -4.52c

Converged after 20 iterations.

Dipole moment: (-157.560646, -0.845617, 0.001971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.240974
Potential:      +35.470538
External:        +0.000000
XC:             +68.150031
Entropy (-ST):   -2.494567
Local:           -3.360126
--------------------------
Free energy:   -135.475098
Extrapolated:  -134.227815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45184    1.42521
  0   350     -0.44545    1.39867
  0   351     -0.42804    1.32302
  0   352     -0.39677    1.17680

  1   349     -0.40052    1.19489
  1   350     -0.38036    1.09633
  1   351     -0.36482    1.01891
  1   352     -0.34325    0.91130


Fermi level: -0.36103

No gap

Forces in eV/Ang:
  0 Pd    0.00619    0.00486   -0.01660
  1 Pd   -0.00654    0.00295   -0.01846
  2 Pd    0.00532   -0.01326    0.01055
  3 Pd    0.00885    0.00093    0.01226
  4 Pd    0.02110   -0.01357    0.02094
  5 Pd    0.02185   -0.01285    0.01404
  6 Pd    0.01221    0.00572    0.00486
  7 Au   -0.00539   -0.00055    0.03079
  8 Pd   -0.01635    0.02062   -0.00685
  9 Au   -0.03508    0.02214   -0.01055
 10 Pd   -0.01545    0.00866   -0.00973
 11 Pd   -0.00629    0.00909   -0.01493
 12 Pd   -0.00483   -0.01175    0.04185
 13 Pd    0.00659   -0.00183    0.03467
 14 Pd    0.02099   -0.01203   -0.01745
 15 Pd    0.02039   -0.00168   -0.00020
 16 Au   -0.00628    0.00006    0.00051
 17 Au    0.00014    0.01193   -0.03586
 18 Au   -0.00449    0.00392    0.01802
 19 Pd   -0.03150    0.01106    0.01185
 20 Au   -0.03061   -0.01136   -0.03065
 21 Pd   -0.01016    0.00379   -0.04159
 22 Au   -0.00232   -0.01264   -0.04802
 23 Pd    0.02843    0.00614    0.04373
 24 Pd    0.00351   -0.01335    0.00382
 25 Pd    0.00116   -0.00241    0.00085
 26 Pd   -0.01953    0.01289   -0.00732
 27 Pd    0.01189   -0.00871    0.00089
 28 Pd    0.01827   -0.01598    0.00959
 29 Pd    0.01517   -0.02297    0.02022
 30 Pd    0.00466   -0.01972    0.00064
 31 Pd    0.00362   -0.00384    0.02660
 32 Pd   -0.03285    0.02521    0.00176
 33 Pd   -0.02414    0.01777    0.00702
 34 Au    0.02280    0.01451   -0.02633
 35 Pd   -0.01969    0.01045   -0.01100
 36 Pd   -0.01266   -0.00103    0.04650
 37 Pd    0.01603    0.01307    0.02243
 38 Au    0.01583   -0.03415   -0.00933
 39 Pd    0.00917   -0.00733    0.03287
 40 Pd   -0.00600    0.01082   -0.04801
 41 Pd   -0.01389    0.02170    0.00656
 42 Au    0.00153    0.01243   -0.01488
 43 Pd    0.00685   -0.00038   -0.01233
 44 Pd    0.00967    0.00120   -0.00540
 45 Pd    0.01744    0.00677   -0.00982
 46 Pd   -0.00826   -0.03732    0.00702

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283576   -0.056436   10.085419    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126256    2.200713   10.089352    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591016    4.019809   10.835955    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800555    1.841195   10.803825    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262905    3.701838   11.526809    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443286    1.474030   11.514493    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957923    3.343239   12.477137    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127392    1.126042   12.464357    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704477    2.943109   13.262994    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907990    0.744131   13.253114    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366834    2.596747   14.049069    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605864    0.377280   14.050971    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064264    2.213873   14.933616    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285311   -0.006125   14.913479    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789796    1.833835   15.721053    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561189    4.040348   15.703085    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500240    1.454286   16.512846    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.345596    3.694599   16.645173    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190142    1.078197   17.549601    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.027894    3.291467   17.384520    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874830    0.768161   18.296583    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684391    2.945290   18.188383    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580084    0.359312   19.047023    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.271399    2.564758   18.987149    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906839    4.383322   10.108106    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705199    6.554133   10.104401    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182057    8.420646   10.787789    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382859    6.226896   10.824738    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871223    8.065850   11.486443    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060463    5.874551   11.507671    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523082    7.700927   12.477476    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762127    5.500921   12.475381    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271766    7.305877   13.234679    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486267    5.127862   13.250875    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969085    6.944130   14.052403    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172545    4.746610   14.056740    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668987    6.600958   14.908634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870511    4.384858   14.914723    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.389571    6.233901   15.716391    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178216    8.442314   15.744858    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.110509    5.837143   16.576498    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889355    8.038733   16.523518    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.774367    5.489794   17.519070    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583846    7.665151   17.463902    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486113    5.120018   18.178908    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299318    7.269233   18.165850    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.949854    7.027620   18.933468    ( 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 20:43:32  -134.283979  -3.42
iter:   2 20:44:54  -135.397454  -3.16  -2.82
iter:   3 20:46:15  -134.234591  -3.56  -2.23
iter:   4 20:47:36  -134.232138  -4.55  -3.52
iter:   5 20:48:58  -134.231712c -5.39  -3.55
iter:   6 20:50:17  -134.231556c -5.58  -3.70
iter:   7 20:51:37  -134.231383c -5.72  -3.86
iter:   8 20:52:57  -134.231701c -6.15  -4.00
iter:   9 20:54:19  -134.231462c -6.31  -4.12c
iter:  10 20:55:40  -134.231988c -6.47  -4.26c
iter:  11 20:57:01  -134.231578c -6.81  -4.19c
iter:  12 20:58:22  -134.231652c -7.00  -4.46c
iter:  13 20:59:43  -134.231581c -7.32  -4.49c
iter:  14 21:01:03  -134.231516c -7.38  -4.63c
iter:  15 21:02:25  -134.231471c -7.57c -4.78c

Converged after 15 iterations.

Dipole moment: (-157.366601, -0.751801, 0.005202) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.320285
Potential:      +35.541412
External:        +0.000000
XC:             +68.150900
Entropy (-ST):   -2.494845
Local:           -3.356076
--------------------------
Free energy:   -135.478894
Extrapolated:  -134.231471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45246    1.42707
  0   350     -0.44550    1.39822
  0   351     -0.42780    1.32124
  0   352     -0.39718    1.17802

  1   349     -0.40038    1.19345
  1   350     -0.38018    1.09465
  1   351     -0.36502    1.01911
  1   352     -0.34340    0.91125


Fermi level: -0.36119

No gap

Forces in eV/Ang:
  0 Pd    0.00242    0.00471   -0.00297
  1 Pd   -0.00707    0.00193   -0.00172
  2 Pd    0.01056   -0.00671    0.00761
  3 Pd    0.01128   -0.00804    0.00469
  4 Pd    0.00624   -0.00117    0.01425
  5 Pd    0.00542   -0.00924    0.00757
  6 Pd    0.00143    0.00490   -0.00058
  7 Au   -0.00602    0.00123    0.00242
  8 Pd   -0.00063    0.00952    0.00146
  9 Au   -0.01117    0.00545    0.00219
 10 Pd   -0.01220    0.00256   -0.00369
 11 Pd    0.00425    0.00414   -0.00469
 12 Pd    0.00498    0.00205    0.01269
 13 Pd   -0.00355   -0.00916    0.01338
 14 Pd   -0.00513    0.00878   -0.01281
 15 Pd   -0.00018    0.00103   -0.01019
 16 Au    0.00614    0.00924    0.00990
 17 Au   -0.01171   -0.00566   -0.00338
 18 Au   -0.02112    0.00995    0.01652
 19 Pd   -0.00629    0.01432    0.01248
 20 Au    0.00019   -0.01097   -0.01095
 21 Pd    0.00054    0.00308   -0.02287
 22 Au   -0.00801   -0.00364   -0.03076
 23 Pd    0.01156    0.00233    0.00932
 24 Pd    0.00365   -0.00688    0.00622
 25 Pd    0.00043   -0.00298    0.00603
 26 Pd    0.00067   -0.00486   -0.00111
 27 Pd    0.01063   -0.01061    0.00252
 28 Pd    0.00586   -0.00266    0.00377
 29 Pd    0.00117   -0.00278    0.01106
 30 Pd   -0.00083   -0.01093   -0.00411
 31 Pd    0.01118   -0.00473   -0.00557
 32 Pd   -0.00794    0.00412    0.00470
 33 Pd   -0.01172    0.00435   -0.00020
 34 Au    0.00109    0.01717   -0.00843
 35 Pd    0.00694    0.00001   -0.01802
 36 Pd    0.00364    0.00858    0.01521
 37 Pd    0.00168   -0.00309    0.00757
 38 Au   -0.00445    0.00518   -0.00556
 39 Pd   -0.00014   -0.00523   -0.00334
 40 Pd    0.00713    0.01575   -0.01389
 41 Pd   -0.01558    0.00071    0.00736
 42 Au   -0.00311    0.00175   -0.00543
 43 Pd    0.01589   -0.00974   -0.00702
 44 Pd    0.00493   -0.00046    0.00062
 45 Pd    0.00325   -0.00345   -0.00276
 46 Pd   -0.00622   -0.02431   -0.00709

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.122    32.121   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    132.295   132.295   1.1% |
Hamiltonian:                                22.584     0.097   0.0% |
 Atomic:                                     6.907     6.039   0.1% |
  XC Correction:                             0.868     0.868   0.0% |
 Calculate atomic Hamiltonians:             10.571    10.571   0.1% |
 Communicate:                                0.150     0.150   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 4.809     4.809   0.0% |
LCAO initialization:                       111.658     0.373   0.0% |
 LCAO eigensolver:                           6.034     0.002   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.368     0.368   0.0% |
  Potential matrix:                          5.548     5.548   0.0% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                             103.984   103.984   0.9% |
 Set positions (LCAO WFS):                   1.267     0.259   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.696     0.696   0.0% |
  ST tci:                                    0.246     0.246   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.665     0.665   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                               11492.825   283.138   2.4% ||
 Davidson:                                9739.185  1711.184  14.5% |-----|
  Apply H:                                1110.843  1090.298   9.2% |---|
   HMM T:                                   20.545    20.545   0.2% |
  Subspace diag:                          1727.199     0.050   0.0% |
   calc_h_matrix:                         1314.507   243.258   2.1% ||
    Apply H:                              1071.249  1050.019   8.9% |---|
     HMM T:                                 21.230    21.230   0.2% |
   diagonalize:                             45.045    45.045   0.4% |
   rotate_psi:                             367.597   367.597   3.1% ||
  calc. matrices:                         3650.483  1484.341  12.5% |----|
   Apply H:                               2166.142  2126.091  18.0% |------|
    HMM T:                                  40.051    40.051   0.3% |
  diagonalize:                             919.330   919.330   7.8% |--|
  rotate_psi:                              620.145   620.145   5.2% |-|
 Density:                                  968.683     0.010   0.0% |
  Atomic density matrices:                   2.892     2.892   0.0% |
  Mix:                                     363.645   363.645   3.1% ||
  Multipole moments:                         0.124     0.124   0.0% |
  Pseudo density:                          602.012   602.002   5.1% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              474.125     2.995   0.0% |
  Atomic:                                   54.643    34.420   0.3% |
   XC Correction:                           20.224    20.224   0.2% |
  Calculate atomic Hamiltonians:           291.522   291.522   2.5% ||
  Communicate:                               0.858     0.858   0.0% |
  Poisson:                                   1.486     1.486   0.0% |
  XC 3D grid:                              122.620   122.620   1.0% |
 Orthonormalize:                            27.695     0.003   0.0% |
  calc_s_matrix:                             4.589     4.589   0.0% |
  inverse-cholesky:                          0.561     0.561   0.0% |
  projections:                              15.481    15.481   0.1% |
  rotate_psi_s:                              7.060     7.060   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      43.787    43.787   0.4% |
-------------------------------------------------------------------
Total:                                             11835.985 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 21:02:50 2023
