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

User:   lacmarco@node437.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    34543
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: 224.11 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      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PAu            APd                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Au     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Au          
                APd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 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 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 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 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 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 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 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 14:22:44  -174.060386
iter:   2 14:24:18  -162.244153  -1.30  -1.20
iter:   3 14:25:51  -157.450286  -1.58  -1.27
iter:   4 14:27:24  -199.084536  -0.72  -1.30
iter:   5 14:28:57  -151.036230  -0.85  -1.26
iter:   6 14:30:31  -140.163454  -1.76  -1.73
iter:   7 14:32:06  -136.537858  -2.11  -1.81
iter:   8 14:33:41  -135.700733  -1.88  -1.86
iter:   9 14:35:15  -135.222202  -2.62  -1.95
iter:  10 14:36:49  -134.780906  -2.62  -1.98
iter:  11 14:38:22  -134.456599  -3.03  -2.13
iter:  12 14:39:56  -134.376143  -3.24  -2.19
iter:  13 14:41:30  -134.244591c -3.21  -2.31
iter:  14 14:43:04  -134.246232c -3.25  -2.45
iter:  15 14:44:40  -134.233738c -3.34  -2.52
iter:  16 14:46:15  -134.115099c -3.87  -2.60
iter:  17 14:47:50  -134.102113c -4.24  -2.84
iter:  18 14:49:25  -134.098064c -4.42  -2.95
iter:  19 14:51:00  -134.095129c -4.42  -2.98
iter:  20 14:52:38  -134.095694c -4.87  -3.04
iter:  21 14:54:15  -134.097346c -5.15  -3.07
iter:  22 14:55:52  -134.099646c -4.77  -3.13
iter:  23 14:57:30  -134.097246c -5.31  -3.20
iter:  24 14:59:08  -134.096096c -5.36  -3.35
iter:  25 15:00:46  -134.095260c -5.18  -3.52
iter:  26 15:02:24  -134.095008c -6.19  -3.76
iter:  27 15:04:02  -134.094830c -6.12  -4.01c
iter:  28 15:05:40  -134.094818c -6.42  -4.13c
iter:  29 15:07:18  -134.094839c -6.96  -4.27c
iter:  30 15:08:57  -134.094860c -7.13  -4.35c
iter:  31 15:10:37  -134.094910c -7.27  -4.37c
iter:  32 15:12:16  -134.094870c -7.25  -4.28c
iter:  33 15:13:55  -134.094870c -7.70c -4.53c

Converged after 33 iterations.

Dipole moment: (-158.397086, -1.080871, 0.178488) |e|*Ang

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

Kinetic:       -226.547253
Potential:      +29.440116
External:        +0.000000
XC:             +67.658403
Entropy (-ST):   -2.576753
Local:           -3.357759
--------------------------
Free energy:   -135.383247
Extrapolated:  -134.094870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46131    1.50225
  0   350     -0.44048    1.42041
  0   351     -0.42161    1.33979
  0   352     -0.39418    1.21336

  1   349     -0.38938    1.19035
  1   350     -0.38094    1.14938
  1   351     -0.37326    1.11163
  1   352     -0.35128    1.00218


Fermi level: -0.35084

No gap

Forces in eV/Ang:
  0 Pd    0.02022   -0.04615    0.39111
  1 Au    0.01084   -0.03199   -0.00953
  2 Au    0.15947   -0.31847   -0.28925
  3 Pd    0.06153   -0.10079    0.13464
  4 Pd   -0.10277   -0.03618   -0.13629
  5 Pd    0.03155    0.00514   -0.28012
  6 Pd    0.01524   -0.03749    0.12730
  7 Pd   -0.12345   -0.03537    0.12358
  8 Pd   -0.01806    0.11838   -0.01958
  9 Pd   -0.21215    0.10993   -0.20927
 10 Pd    0.18228    0.17439   -0.15679
 11 Au    0.23118   -0.04344   -0.29852
 12 Pd   -0.08856    0.11468   -0.29015
 13 Pd    0.21994   -0.18885   -0.30863
 14 Au   -0.36454    0.20181    0.06193
 15 Pd    0.04328    0.37006   -0.06177
 16 Au    0.16066    0.07498    0.37209
 17 Pd    0.04607    0.22226    0.18030
 18 Au    0.21896    0.01815    0.67190
 19 Pd    0.09374    0.01413    0.12839
 20 Pd    0.07979   -0.11925    0.08035
 21 Pd   -0.01488    0.15386    0.08435
 22 Pd   -0.14852   -0.03355   -0.31420
 23 Pd   -0.27641    0.06683   -0.34695
 24 Pd    0.00335   -0.09814    0.22844
 25 Au   -0.00933    0.19449   -0.07556
 26 Pd   -0.04771   -0.00852    0.11200
 27 Pd    0.09863    0.11338    0.09229
 28 Pd   -0.02760    0.25451   -0.46860
 29 Au   -0.15724   -0.02775   -0.78103
 30 Pd    0.12727    0.09423   -0.00686
 31 Pd    0.00076   -0.05445    0.15315
 32 Pd   -0.25969    0.07088    0.09667
 33 Pd    0.10206    0.02431    0.26543
 34 Au    0.04130    0.01552   -0.00210
 35 Pd   -0.22465   -0.29555    0.11817
 36 Pd    0.26516   -0.20058    0.01397
 37 Pd    0.08532   -0.11273   -0.12213
 38 Pd   -0.18030   -0.00676    0.00611
 39 Pd   -0.22450    0.02958   -0.04740
 40 Au   -0.15629   -0.28078    0.67329
 41 Pd    0.07002   -0.23454    0.46337
 42 Pd    0.15552   -0.02337    0.26466
 43 Pd    0.04809   -0.38267    0.29384
 44 Pd    0.00990    0.00476   -0.30434
 45 Pd   -0.02614   -0.07818   -0.16315
 46 Pd    0.08563    0.34605   -0.46248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282908   -0.004615   10.039111    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077157    2.195446    9.999047    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604054    3.999002   10.790461    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799073    1.822125   10.832851    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270609    3.660790   11.625144    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488854    1.466277   11.610761    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975189    3.294219   12.470890    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166134    1.095786   12.470518    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688708    2.943364   13.275588    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874112    0.743874   13.256620    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401521    2.582525   14.081254    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.611225    0.362097   14.067081    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067216    2.210113   14.887304    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302880   -0.018885   14.885457    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.756466    1.852386   15.741900    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592434    4.067855   15.729529    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501766    1.473262   16.592302    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285493    3.686634   16.573123    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.200375    1.101138   17.441670    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983039    3.299380   17.387319    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903307    0.720957   18.201901    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689025    2.946913   18.202301    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573255    0.363086   18.981832    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355652    2.571769   18.978558    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871593    4.387476   10.022844    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.665511    6.615384    9.992444    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173708    8.427287   10.830587    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393156    6.240833   10.828615    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868498    8.087150   11.591913    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.060348    5.860278   11.560670    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.576765    7.704681   12.457473    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768927    5.491167   12.473474    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.254917    7.335905   13.287213    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495906    5.132603   13.304090    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977795    6.963928   14.096723    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156014    4.734176   14.108750    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.692960    6.575877   14.917717    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879790    4.386017   14.904107    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365263    6.228818   15.736317    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156029    8.431097   15.730966    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.060443    5.834976   16.622422    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878260    8.038245   16.601430    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784403    5.494276   17.400945    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568846    7.656991   17.403864    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486690    5.130647   18.163432    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278272    7.320999   18.177551    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.982228    6.996981   18.967005    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:16:21  -140.423148  -1.45
iter:   2 15:18:02  -165.106720  -1.35  -1.86
iter:   3 15:19:43  -137.280045  -1.81  -1.54
iter:   4 15:21:24  -134.930898  -2.39  -2.06
iter:   5 15:23:05  -134.651772  -3.01  -2.43
iter:   6 15:24:46  -134.673109c -3.06  -2.52
iter:   7 15:26:27  -134.499311c -3.39  -2.50
iter:   8 15:28:08  -134.445715c -4.06  -2.68
iter:   9 15:29:48  -134.434911c -3.78  -2.86
iter:  10 15:31:29  -134.435903c -4.38  -3.00
iter:  11 15:33:10  -134.431894c -4.79  -3.04
iter:  12 15:34:51  -134.430109c -4.47  -3.12
iter:  13 15:36:32  -134.445816c -4.77  -3.26
iter:  14 15:38:12  -134.429892c -4.74  -3.05
iter:  15 15:39:53  -134.428809c -5.47  -3.43
iter:  16 15:41:34  -134.428208c -5.40  -3.56
iter:  17 15:43:15  -134.428353c -5.38  -3.70
iter:  18 15:44:56  -134.427515c -5.84  -3.67
iter:  19 15:46:37  -134.427640c -6.05  -3.96
iter:  20 15:48:18  -134.427535c -6.44  -3.87
iter:  21 15:49:58  -134.427408c -6.50  -4.00c
iter:  22 15:51:39  -134.427410c -6.55  -4.16c
iter:  23 15:53:20  -134.427403c -6.81  -4.25c
iter:  24 15:55:02  -134.427403c -7.14  -4.28c
iter:  25 15:56:43  -134.427402c -7.31  -4.36c
iter:  26 15:58:24  -134.427446c -7.32  -4.42c
iter:  27 16:00:04  -134.427429c -7.35  -4.39c
iter:  28 16:01:46  -134.427448c -7.63c -4.67c

Converged after 28 iterations.

Dipole moment: (-154.316938, 0.020403, 0.173237) |e|*Ang

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

Kinetic:       -231.587600
Potential:      +33.502277
External:        +0.000000
XC:             +68.289801
Entropy (-ST):   -2.571321
Local:           -3.346265
--------------------------
Free energy:   -135.713108
Extrapolated:  -134.427448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46832    1.50149
  0   350     -0.44914    1.42632
  0   351     -0.42485    1.32207
  0   352     -0.40138    1.21330

  1   349     -0.39416    1.17856
  1   350     -0.38784    1.14782
  1   351     -0.37795    1.09913
  1   352     -0.35492    0.98432


Fermi level: -0.35806

No gap

Forces in eV/Ang:
  0 Pd    0.04144   -0.00128    0.20119
  1 Au    0.01875   -0.03509    0.05518
  2 Au    0.06924    0.01020   -0.17185
  3 Pd    0.00808   -0.02370    0.02893
  4 Pd   -0.01873    0.00667   -0.13054
  5 Pd    0.01582    0.01283   -0.19691
  6 Pd   -0.08559    0.07687   -0.01603
  7 Pd   -0.06480    0.07538   -0.01395
  8 Pd    0.09500   -0.00276    0.01564
  9 Pd    0.00612   -0.03475   -0.00047
 10 Pd   -0.05997   -0.03677    0.04309
 11 Au   -0.01304    0.07366    0.12584
 12 Pd   -0.14513   -0.00191    0.06337
 13 Pd   -0.01392    0.07118    0.16027
 14 Au    0.10539   -0.11921   -0.02954
 15 Pd    0.00475   -0.07642   -0.01762
 16 Au    0.05804   -0.08204   -0.27828
 17 Pd    0.06211   -0.02914    0.09576
 18 Au    0.07757    0.01700    0.28540
 19 Pd    0.04105   -0.01995    0.12571
 20 Pd    0.02354    0.00880    0.03499
 21 Pd   -0.06853    0.10665    0.00942
 22 Pd   -0.06977    0.01501   -0.06408
 23 Pd   -0.16960    0.13052   -0.06299
 24 Pd    0.10028   -0.09467    0.16772
 25 Au    0.00952   -0.00986    0.04716
 26 Pd   -0.03783    0.02306    0.04618
 27 Pd   -0.07760   -0.01985    0.05101
 28 Pd   -0.03456    0.03399   -0.25378
 29 Au   -0.02686    0.01428   -0.26080
 30 Pd   -0.05616   -0.07303   -0.05598
 31 Pd    0.01706    0.07320   -0.05483
 32 Pd    0.09606   -0.12860    0.01159
 33 Pd    0.02071   -0.01481   -0.07963
 34 Au   -0.10796   -0.05393    0.01038
 35 Pd    0.05779    0.11055    0.00934
 36 Pd   -0.02511    0.04917    0.01914
 37 Pd   -0.09326    0.12643    0.05304
 38 Pd    0.08848    0.05039    0.00546
 39 Pd   -0.01157   -0.02901   -0.01634
 40 Au   -0.02353   -0.16520    0.11110
 41 Pd    0.06993   -0.02834   -0.18524
 42 Pd    0.02743   -0.07678    0.14531
 43 Pd    0.06957   -0.07081    0.14062
 44 Pd    0.03357   -0.01892   -0.09165
 45 Pd   -0.06062   -0.03886   -0.05034
 46 Pd    0.05478    0.19184   -0.05732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288091   -0.005774   10.070699    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079538    2.190733   10.005146    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615472    3.993177   10.764463    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801347    1.817203   10.839114    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266211    3.660759   11.607228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491355    1.467857   11.582098    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965737    3.302185   12.471851    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156016    1.103628   12.471636    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699174    2.945648   13.276946    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870155    0.742314   13.251972    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398666    2.582149   14.082740    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.614809    0.369564   14.074917    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048679    2.212413   14.888181    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306116   -0.014892   14.897007    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.760514    1.843186   15.739882    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593927    4.067241   15.726159    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.511928    1.465528   16.568652    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293606    3.688181   16.588030    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.214051    1.103480   17.489050    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989790    3.297410   17.404511    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907750    0.719346   18.207666    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680863    2.962484   18.205229    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562017    0.364065   18.967609    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330192    2.588160   18.963740    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883133    4.374497   10.047035    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666395    6.618525    9.996178    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168335    8.429736   10.838325    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386448    6.241052   10.836473    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863941    8.096623   11.552610    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.053826    5.861302   11.513706    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.573138    7.698400   12.450922    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770895    5.498341   12.470567    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260200    7.322757   13.290661    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500515    5.131443   13.300812    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.966358    6.958102   14.097864    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157690    4.740328   14.112412    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.695910    6.577095   14.920212    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871000    4.397998   14.907491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371422    6.234431   15.737076    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149777    8.428430   15.728057    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.054322    5.809924   16.649904    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887793    8.029856   16.590422    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790953    5.484984   17.423368    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577856    7.640495   17.426392    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490745    5.128588   18.146272    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270768    7.314840   18.168214    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.990371    7.026512   18.950300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:04:14  -135.556570  -2.04
iter:   2 16:05:55  -135.316061  -2.34  -2.24
iter:   3 16:07:36  -135.485553c -2.85  -2.37
iter:   4 16:09:18  -134.619984  -3.30  -2.25
iter:   5 16:11:00  -134.546184  -4.10  -2.71
iter:   6 16:12:41  -134.537793c -4.05  -2.98
iter:   7 16:14:23  -134.532945c -4.54  -3.03
iter:   8 16:16:04  -134.528200c -4.39  -3.14
iter:   9 16:17:45  -134.527594c -4.85  -3.32
iter:  10 16:19:26  -134.528159c -5.03  -3.45
iter:  11 16:21:08  -134.528084c -5.21  -3.50
iter:  12 16:22:50  -134.526965c -5.69  -3.58
iter:  13 16:24:31  -134.526878c -5.89  -3.75
iter:  14 16:26:12  -134.526654c -5.81  -3.88
iter:  15 16:27:54  -134.526595c -6.02  -4.07c
iter:  16 16:29:33  -134.526571c -6.54  -4.16c
iter:  17 16:31:12  -134.526519c -6.76  -4.19c
iter:  18 16:32:54  -134.526516c -7.03  -4.30c
iter:  19 16:34:36  -134.526489c -6.90  -4.29c
iter:  20 16:36:19  -134.526486c -7.09  -4.41c
iter:  21 16:38:01  -134.526514c -7.34  -4.60c
iter:  22 16:39:43  -134.526544c -7.42c -4.74c

Converged after 22 iterations.

Dipole moment: (-155.316626, -0.345559, 0.169912) |e|*Ang

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

Kinetic:       -233.201846
Potential:      +34.705780
External:        +0.000000
XC:             +68.603513
Entropy (-ST):   -2.557326
Local:           -3.355328
--------------------------
Free energy:   -135.805207
Extrapolated:  -134.526544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47676    1.49970
  0   350     -0.45606    1.41810
  0   351     -0.43043    1.30700
  0   352     -0.40866    1.20543

  1   349     -0.40068    1.16692
  1   350     -0.39293    1.12899
  1   351     -0.38514    1.09052
  1   352     -0.36244    0.97728


Fermi level: -0.36698

No gap

Forces in eV/Ang:
  0 Pd    0.03503   -0.00428    0.03019
  1 Au    0.02706   -0.01515    0.02492
  2 Au    0.01455    0.03907   -0.09328
  3 Pd    0.00165    0.02905    0.01305
  4 Pd    0.00746    0.02073   -0.05065
  5 Pd   -0.03636   -0.00847   -0.05823
  6 Pd   -0.04188    0.05494    0.05285
  7 Pd   -0.02351    0.02953    0.06857
  8 Pd    0.01319    0.02900   -0.03945
  9 Pd    0.03128   -0.01560    0.05001
 10 Pd   -0.02966    0.02151   -0.02432
 11 Au   -0.06481   -0.06334   -0.11485
 12 Pd   -0.00961   -0.01153    0.13491
 13 Pd   -0.00366    0.01853    0.11652
 14 Au   -0.00664   -0.01487   -0.01529
 15 Pd   -0.01581   -0.08186   -0.02548
 16 Au    0.07439   -0.04328   -0.04977
 17 Pd    0.02128   -0.11707    0.01774
 18 Au   -0.03199    0.02403    0.15228
 19 Pd    0.05690   -0.08079    0.06536
 20 Pd    0.01311    0.04975   -0.01777
 21 Pd   -0.02887   -0.01188   -0.04177
 22 Pd    0.01553    0.09139   -0.07027
 23 Pd   -0.13861    0.06328   -0.02709
 24 Pd    0.10701   -0.08182    0.05707
 25 Au    0.00562   -0.05388   -0.01264
 26 Pd   -0.02686    0.01528    0.01834
 27 Pd   -0.06989   -0.04077   -0.00238
 28 Pd   -0.01740   -0.01718   -0.04245
 29 Au    0.02765    0.02502   -0.08719
 30 Pd   -0.08533    0.00013    0.10608
 31 Pd   -0.01536    0.05083   -0.01379
 32 Pd    0.04364   -0.03766   -0.02405
 33 Pd   -0.01522   -0.03359   -0.07907
 34 Au   -0.01819    0.00496   -0.08341
 35 Pd    0.03476    0.06671   -0.04843
 36 Pd   -0.03719    0.04598    0.01169
 37 Pd   -0.02631    0.00974    0.07321
 38 Pd    0.05262   -0.00640   -0.05010
 39 Pd    0.04583    0.00173    0.03437
 40 Au    0.06287   -0.00187    0.01953
 41 Pd    0.02423   -0.04937   -0.21201
 42 Pd   -0.02734   -0.00895    0.06083
 43 Pd    0.00124    0.05297    0.07162
 44 Pd    0.02666   -0.01813    0.00394
 45 Pd    0.00415   -0.01040    0.02860
 46 Pd    0.02441    0.08214    0.03690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295296   -0.007314   10.091138    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084438    2.186433   10.010936    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.623572    3.993218   10.738168    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803095    1.818440   10.844781    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264530    3.663340   11.591725    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487421    1.467296   11.559916    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956302    3.312696   12.481138    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147503    1.110469   12.483198    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704848    2.951921   13.271596    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870907    0.740641   13.255179    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395246    2.586928   14.078165    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609306    0.362855   14.058274    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.039331    2.212839   14.904814    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309135   -0.012706   14.914858    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.757261    1.839684   15.737574    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592682    4.059160   15.720573    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.528148    1.457172   16.556451    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300224    3.674313   16.598133    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.216957    1.108008   17.535956    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001502    3.285222   17.421765    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912159    0.724616   18.208151    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673466    2.968310   18.201236    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558416    0.377194   18.948821    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.297734    2.604164   18.950577    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.902901    4.356799   10.066810    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.667438    6.614035    9.994988    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161941    8.432769   10.845073    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374914    6.236480   10.840086    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859424    8.100434   11.526668    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.053661    5.864988   11.475149    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.560860    7.697025   12.463580    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769446    5.507783   12.469097    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265733    7.313109   13.289536    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501155    5.126441   13.291019    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.959842    6.956766   14.086309    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160949    4.749122   14.108097    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.694485    6.582043   14.922983    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864787    4.402757   14.917993    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379411    6.235573   15.730241    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151616    8.427977   15.731385    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.059371    5.797189   16.670226    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895625    8.017121   16.560706    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791154    5.479927   17.443393    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581961    7.637804   17.448311    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496213    5.125256   18.137119    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268239    7.310187   18.167056    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.997864    7.053149   18.944384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:42:10  -135.133542  -2.15
iter:   2 16:43:51  -135.741286  -2.51  -2.36
iter:   3 16:45:31  -135.506958  -2.83  -2.28
iter:   4 16:47:10  -134.601066  -3.43  -2.27
iter:   5 16:48:50  -134.590017  -4.11  -3.02
iter:   6 16:50:29  -134.586251c -4.41  -3.08
iter:   7 16:52:08  -134.582351c -4.43  -3.16
iter:   8 16:53:47  -134.582126c -4.82  -3.36
iter:   9 16:55:26  -134.581467c -5.12  -3.46
iter:  10 16:57:07  -134.581583c -5.09  -3.57
iter:  11 16:58:47  -134.581933c -5.53  -3.64
iter:  12 17:00:28  -134.580630c -5.72  -3.55
iter:  13 17:02:08  -134.580477c -6.02  -3.87
iter:  14 17:03:48  -134.580388c -5.93  -3.98
iter:  15 17:05:27  -134.580388c -6.47  -4.15c
iter:  16 17:07:07  -134.580404c -6.60  -4.18c
iter:  17 17:08:47  -134.580416c -6.74  -4.23c
iter:  18 17:10:28  -134.580435c -7.03  -4.33c
iter:  19 17:12:07  -134.580442c -7.02  -4.35c
iter:  20 17:13:48  -134.580417c -7.44c -4.34c

Converged after 20 iterations.

Dipole moment: (-155.834868, -0.433254, 0.165936) |e|*Ang

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

Kinetic:       -234.330514
Potential:      +35.532220
External:        +0.000000
XC:             +68.827423
Entropy (-ST):   -2.544139
Local:           -3.337476
--------------------------
Free energy:   -135.852487
Extrapolated:  -134.580417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48567    1.49849
  0   350     -0.46455    1.41504
  0   351     -0.43660    1.29306
  0   352     -0.41650    1.19873

  1   349     -0.40995    1.16707
  1   350     -0.39787    1.10788
  1   351     -0.39323    1.08486
  1   352     -0.37085    0.97319


Fermi level: -0.37621

No gap

Forces in eV/Ang:
  0 Pd    0.00433   -0.02240   -0.01938
  1 Au    0.01901    0.00590    0.03501
  2 Au    0.01879    0.00492   -0.02064
  3 Pd   -0.01639    0.01490    0.01744
  4 Pd    0.03330    0.00381   -0.00308
  5 Pd   -0.01855    0.00425    0.01859
  6 Pd   -0.01294   -0.00223    0.07008
  7 Pd    0.01173   -0.00435    0.07897
  8 Pd   -0.04496    0.01767   -0.03738
  9 Pd   -0.01797    0.03613    0.03280
 10 Pd   -0.01130    0.00011   -0.03415
 11 Au   -0.03470    0.03955   -0.08001
 12 Pd    0.03136   -0.00598    0.09408
 13 Pd    0.00297   -0.01477    0.04318
 14 Au    0.05580   -0.00315   -0.03761
 15 Pd   -0.00246   -0.01952   -0.00893
 16 Au   -0.03762   -0.03592   -0.05606
 17 Pd    0.02637   -0.01639   -0.05752
 18 Au   -0.04468   -0.01953    0.07118
 19 Pd   -0.00401   -0.02228    0.02758
 20 Pd    0.01206    0.01128   -0.04584
 21 Pd   -0.00123   -0.04964   -0.06781
 22 Pd    0.02706    0.06988   -0.06206
 23 Pd   -0.05870    0.02285    0.06915
 24 Pd    0.03086   -0.04149   -0.02317
 25 Au    0.00671   -0.01711   -0.01671
 26 Pd   -0.01393    0.00791    0.01337
 27 Pd   -0.01396    0.00515   -0.01336
 28 Pd   -0.01123   -0.04133    0.00873
 29 Au    0.02504    0.00314   -0.00944
 30 Pd    0.01288    0.01305    0.05268
 31 Pd   -0.02063   -0.00327    0.01966
 32 Pd   -0.03269    0.04287   -0.03611
 33 Pd   -0.03744   -0.00133   -0.02384
 34 Au   -0.01059   -0.02915   -0.08671
 35 Pd    0.00436   -0.00392   -0.01661
 36 Pd    0.01698   -0.04007    0.03852
 37 Pd    0.01810   -0.01378    0.05034
 38 Pd    0.00599   -0.06397   -0.01739
 39 Pd    0.02990   -0.00728    0.05847
 40 Au    0.02938    0.02218   -0.04199
 41 Pd   -0.00654    0.00974   -0.06631
 42 Pd   -0.00960    0.04193   -0.00576
 43 Pd   -0.02518    0.04291    0.00257
 44 Pd    0.00513    0.02404   -0.00469
 45 Pd    0.04684    0.00440    0.03217
 46 Pd    0.01932    0.02572    0.04055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298298   -0.010793   10.098104    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.088414    2.185508   10.017688    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629631    3.992804   10.725436    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801742    1.819924   10.849367    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267777    3.664418   11.585083    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484430    1.467931   11.552921    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951102    3.315961   12.492720    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145521    1.112565   12.496500    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701749    2.956133   13.265619    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.868029    0.744827   13.259403    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392735    2.588191   14.072687    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.604160    0.367357   14.044669    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.038601    2.212574   14.920896    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310874   -0.013733   14.926029    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.763960    1.837379   15.731914    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592303    4.054930   15.717566    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.528648    1.449525   16.543388    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306370    3.669264   16.595234    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.213873    1.106882   17.563411    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004777    3.279152   17.431909    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915451    0.727023   18.203150    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670425    2.965477   18.191928    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559432    0.389530   18.934059    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.278658    2.613231   18.954121    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913204    4.345331   10.071987    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668670    6.611329    9.992964    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.157833    8.434845   10.849568    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369523    6.236184   10.840352    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856244    8.097469   11.515893    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.055863    5.866393   11.457683    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559220    7.697633   12.472578    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766681    5.510535   12.471046    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263286    7.314671   13.285119    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497148    5.124935   13.285367    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.955403    6.951886   14.072414    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.162322    4.751283   14.105500    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.696984    6.578002   14.929005    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864547    4.403615   14.927402    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382771    6.228275   15.726450    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154906    8.426590   15.739355    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.063442    5.793408   16.673921    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897993    8.014002   16.543894    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790972    5.482900   17.450687    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580921    7.640185   17.457183    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498745    5.127313   18.131741    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272694    7.308748   18.169563    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.003342    7.067149   18.945587    ( 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 17:16:14  -134.679028  -2.64
iter:   2 17:17:53  -135.089430  -3.20  -2.81
iter:   3 17:19:32  -134.681487  -3.49  -2.41
iter:   4 17:21:12  -134.604656  -4.20  -2.78
iter:   5 17:22:52  -134.603640c -4.68  -3.30
iter:   6 17:24:31  -134.602359c -4.81  -3.36
iter:   7 17:26:10  -134.602207c -4.98  -3.52
iter:   8 17:27:50  -134.601937c -5.42  -3.68
iter:   9 17:29:30  -134.601474c -5.57  -3.77
iter:  10 17:31:09  -134.601263c -5.71  -3.84
iter:  11 17:32:49  -134.601145c -6.00  -3.97
iter:  12 17:34:28  -134.600981c -6.32  -3.98
iter:  13 17:36:07  -134.600988c -6.56  -4.16c
iter:  14 17:37:47  -134.600997c -6.55  -4.28c
iter:  15 17:39:27  -134.601011c -6.79  -4.44c
iter:  16 17:41:07  -134.601050c -7.11  -4.54c
iter:  17 17:42:47  -134.601035c -7.39  -4.52c
iter:  18 17:44:26  -134.601033c -7.59c -4.51c

Converged after 18 iterations.

Dipole moment: (-155.798429, -0.247586, 0.163935) |e|*Ang

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

Kinetic:       -234.652672
Potential:      +35.760779
External:        +0.000000
XC:             +68.897671
Entropy (-ST):   -2.538365
Local:           -3.337627
--------------------------
Free energy:   -135.870216
Extrapolated:  -134.601033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48923    1.49440
  0   350     -0.46904    1.41439
  0   351     -0.43912    1.28334
  0   352     -0.42082    1.19718

  1   349     -0.41540    1.17101
  1   350     -0.40175    1.10407
  1   351     -0.39634    1.07726
  1   352     -0.37489    0.97014


Fermi level: -0.38086

No gap

Forces in eV/Ang:
  0 Pd   -0.01061   -0.00215   -0.01030
  1 Au   -0.00142    0.00215    0.03943
  2 Au    0.02096   -0.00739    0.00133
  3 Pd    0.00264   -0.00730    0.01789
  4 Pd    0.01257    0.00545    0.00519
  5 Pd    0.00312    0.00457    0.01190
  6 Pd   -0.00115   -0.00100    0.04083
  7 Pd    0.00461   -0.00181    0.03646
  8 Pd   -0.03346    0.03060   -0.03679
  9 Pd   -0.02576    0.00483    0.01713
 10 Pd    0.00406    0.00972   -0.02491
 11 Au   -0.01116   -0.01528   -0.06087
 12 Pd    0.02666   -0.01257    0.07002
 13 Pd    0.00754   -0.03145    0.02075
 14 Au    0.00871    0.01557   -0.02319
 15 Pd    0.01364   -0.00689   -0.00340
 16 Au    0.01187    0.03019    0.00527
 17 Pd   -0.02031   -0.03042   -0.00923
 18 Au   -0.06551   -0.00357    0.04253
 19 Pd   -0.01409   -0.00535    0.01782
 20 Pd   -0.00340    0.00792   -0.02831
 21 Pd   -0.00208   -0.01062   -0.05452
 22 Pd    0.02005    0.03445   -0.02539
 23 Pd   -0.01195   -0.00042    0.01872
 24 Pd    0.00654   -0.00805   -0.02159
 25 Au    0.00418   -0.01354    0.00039
 26 Pd    0.00241    0.00245    0.01181
 27 Pd    0.01463   -0.00413   -0.01706
 28 Pd   -0.00248   -0.01876    0.01855
 29 Au    0.00562   -0.01622    0.00621
 30 Pd    0.00376    0.00880    0.01369
 31 Pd    0.00137   -0.02154   -0.00607
 32 Pd   -0.02045    0.02845    0.00531
 33 Pd   -0.01761   -0.00329   -0.01808
 34 Au   -0.00000    0.01008   -0.03988
 35 Pd   -0.01532   -0.01878   -0.01919
 36 Pd   -0.00265   -0.00451    0.00815
 37 Pd    0.01916   -0.01521    0.03436
 38 Pd    0.00730   -0.02409   -0.00228
 39 Pd    0.00692   -0.01759    0.01778
 40 Au    0.02514    0.03688   -0.03136
 41 Pd   -0.01916   -0.00681   -0.02043
 42 Pd   -0.00233    0.02780   -0.00083
 43 Pd   -0.00150    0.01999   -0.00546
 44 Pd   -0.00370    0.02141   -0.00232
 45 Pd    0.03195   -0.00070    0.02815
 46 Pd    0.02494    0.00473    0.01548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298761   -0.012710   10.103497    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090339    2.184734   10.027983    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637106    3.991201   10.716352    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801919    1.818980   10.855047    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270698    3.665964   11.580469    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483728    1.469073   11.547843    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947146    3.318720   12.504653    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143979    1.114468   12.508568    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696527    2.963385   13.256966    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.862509    0.746872   13.263905    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391616    2.590338   14.066451    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599981    0.367087   14.029341    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040174    2.210517   14.940493    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.313076   -0.018508   14.936796    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.768817    1.837509   15.725350    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594436    4.051003   15.715146    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.532775    1.449955   16.535104    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306741    3.661181   16.594613    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.203210    1.106371   17.588847    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005141    3.274807   17.441777    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916880    0.729622   18.197025    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667496    2.964485   18.179130    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561874    0.401179   18.921570    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.264477    2.619562   18.956607    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.920972    4.336948   10.074150    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.670034    6.607800    9.992658    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155639    8.436563   10.854469    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.368157    6.234956   10.838618    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853798    8.094133   11.509230    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.057152    5.864663   11.445049    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557814    7.698418   12.478549    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765924    5.509556   12.470197    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260219    7.317822   13.284408    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493045    5.123301   13.278753    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.951874    6.950844   14.059629    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161039    4.750696   14.101252    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.697423    6.576364   14.933204    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866127    4.403234   14.938080    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386771    6.222072   15.724186    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157097    8.422758   15.745446    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.069091    5.794766   16.673675    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897244    8.010184   16.530002    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791045    5.487362   17.456905    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581459    7.642955   17.463361    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499938    5.131228   18.127113    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278803    7.307175   18.174334    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.010938    7.078082   18.947015    ( 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 17:46:51  -134.654839  -2.71
iter:   2 17:48:31  -134.642679  -3.48  -2.93
iter:   3 17:50:09  -134.671285c -3.95  -2.99
iter:   4 17:51:48  -134.615571c -4.33  -2.83
iter:   5 17:53:27  -134.612391c -4.81  -3.28
iter:   6 17:55:06  -134.611726c -4.95  -3.41
iter:   7 17:56:44  -134.611504c -5.05  -3.53
iter:   8 17:58:23  -134.611525c -5.43  -3.70
iter:   9 18:00:02  -134.612146c -5.66  -3.79
iter:  10 18:01:41  -134.611707c -5.73  -3.66
iter:  11 18:03:20  -134.610875c -5.96  -3.78
iter:  12 18:04:59  -134.610758c -6.14  -4.01c
iter:  13 18:06:39  -134.610694c -6.57  -4.16c
iter:  14 18:08:18  -134.610660c -6.77  -4.23c
iter:  15 18:09:56  -134.610715c -6.69  -4.32c
iter:  16 18:11:35  -134.610711c -6.86  -4.18c
iter:  17 18:13:14  -134.610637c -7.22  -4.36c
iter:  18 18:14:53  -134.610665c -7.44c -4.57c

Converged after 18 iterations.

Dipole moment: (-155.554451, 0.105569, 0.163422) |e|*Ang

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

Kinetic:       -234.612352
Potential:      +35.702994
External:        +0.000000
XC:             +68.905149
Entropy (-ST):   -2.533774
Local:           -3.339569
--------------------------
Free energy:   -135.877552
Extrapolated:  -134.610665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49140    1.49120
  0   350     -0.47201    1.41423
  0   351     -0.44059    1.27622
  0   352     -0.42371    1.19662

  1   349     -0.41942    1.17591
  1   350     -0.40542    1.10735
  1   351     -0.39772    1.06913
  1   352     -0.37752    0.96826


Fermi level: -0.38387

No gap

Forces in eV/Ang:
  0 Pd   -0.01256    0.00434   -0.00425
  1 Au   -0.00870   -0.00181    0.02428
  2 Au    0.00264   -0.01022    0.00403
  3 Pd    0.00432   -0.01128    0.00878
  4 Pd    0.00882   -0.00041    0.01158
  5 Pd    0.01914   -0.00278    0.00773
  6 Pd    0.00367   -0.00498    0.02494
  7 Pd   -0.00350   -0.00339    0.02683
  8 Pd   -0.01279    0.00784   -0.01173
  9 Pd   -0.02806    0.00394    0.01050
 10 Pd    0.00721   -0.00882   -0.01294
 11 Au    0.01319    0.00306    0.00433
 12 Pd    0.00084   -0.01954    0.04325
 13 Pd   -0.00123   -0.01573    0.00463
 14 Au   -0.00555   -0.00090   -0.01849
 15 Pd    0.01590    0.02476   -0.01925
 16 Au   -0.00448    0.01039   -0.01360
 17 Pd   -0.00317    0.02549    0.00690
 18 Au   -0.01307   -0.01727    0.00484
 19 Pd   -0.03669    0.00821   -0.00177
 20 Pd   -0.01988   -0.00419   -0.02699
 21 Pd    0.00567    0.01579   -0.03233
 22 Pd    0.00917    0.00740   -0.00687
 23 Pd   -0.00079    0.00870    0.01991
 24 Pd   -0.00633    0.00103   -0.01609
 25 Au    0.00461   -0.00191    0.00843
 26 Pd    0.00000   -0.00960    0.00671
 27 Pd    0.02459    0.01218   -0.01275
 28 Pd    0.00628   -0.01579    0.00485
 29 Au   -0.00201   -0.01624    0.02045
 30 Pd    0.01649   -0.00643   -0.01703
 31 Pd    0.00311   -0.01732   -0.00766
 32 Pd   -0.02090   -0.00060    0.01205
 33 Pd   -0.00115    0.01382   -0.00183
 34 Au    0.00409   -0.00824   -0.00836
 35 Pd   -0.01353   -0.01712    0.00374
 36 Pd   -0.00035   -0.00395   -0.01199
 37 Pd    0.00668    0.00670    0.00754
 38 Pd    0.00593   -0.01309    0.00643
 39 Pd   -0.01698   -0.00195    0.01230
 40 Au   -0.01271    0.00276   -0.02442
 41 Pd   -0.00019    0.02072    0.00009
 42 Pd    0.01073    0.01923   -0.00297
 43 Pd    0.00418    0.00836   -0.01745
 44 Pd   -0.00140    0.01332   -0.00113
 45 Pd    0.02415   -0.00299    0.00921
 46 Pd    0.02390   -0.00246   -0.00189

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.890    34.890   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    169.919   169.919   1.2% |
Hamiltonian:                                25.370     0.128   0.0% |
 Atomic:                                     4.608     3.324   0.0% |
  XC Correction:                             1.285     1.285   0.0% |
 Calculate atomic Hamiltonians:             14.338    14.338   0.1% |
 Communicate:                                0.082     0.082   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 6.140     6.140   0.0% |
LCAO initialization:                       131.705     0.470   0.0% |
 LCAO eigensolver:                           8.771     0.003   0.0% |
  Calculate projections:                     0.075     0.075   0.0% |
  DenseAtomicCorrection:                     0.085     0.085   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.849     0.849   0.0% |
  Potential matrix:                          7.695     7.695   0.1% |
  Sum over cells:                            0.054     0.054   0.0% |
 LCAO to grid:                             120.441   120.441   0.8% |
 Set positions (LCAO WFS):                   2.023     0.476   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.043     1.043   0.0% |
  ST tci:                                    0.395     0.395   0.0% |
  mktci:                                     0.105     0.105   0.0% |
PWDescriptor:                                0.680     0.680   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                               13773.942   296.014   2.1% ||
 Davidson:                               11966.759  2428.169  17.1% |------|
  Apply H:                                1032.548  1015.680   7.2% |--|
   HMM T:                                   16.867    16.867   0.1% |
  Subspace diag:                          1996.830     0.044   0.0% |
   calc_h_matrix:                         1401.309   364.216   2.6% ||
    Apply H:                              1037.092  1018.659   7.2% |--|
     HMM T:                                 18.433    18.433   0.1% |
   diagonalize:                             29.355    29.355   0.2% |
   rotate_psi:                             566.121   566.121   4.0% |-|
  calc. matrices:                         4343.577  2285.035  16.1% |-----|
   Apply H:                               2058.542  2024.531  14.3% |-----|
    HMM T:                                  34.011    34.011   0.2% |
  diagonalize:                            1047.968  1047.968   7.4% |--|
  rotate_psi:                             1117.668  1117.668   7.9% |--|
 Density:                                  904.229     0.009   0.0% |
  Atomic density matrices:                   2.145     2.145   0.0% |
  Mix:                                     347.113   347.113   2.4% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          554.803   554.795   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              560.713     2.691   0.0% |
  Atomic:                                   99.357    70.347   0.5% |
   XC Correction:                           29.010    29.010   0.2% |
  Calculate atomic Hamiltonians:           320.683   320.683   2.3% ||
  Communicate:                               1.109     1.109   0.0% |
  Poisson:                                   1.517     1.517   0.0% |
  XC 3D grid:                              135.356   135.356   1.0% |
 Orthonormalize:                            46.227     0.003   0.0% |
  calc_s_matrix:                             7.888     7.888   0.1% |
  inverse-cholesky:                          0.596     0.596   0.0% |
  projections:                              25.230    25.230   0.2% |
  rotate_psi_s:                             12.509    12.509   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      61.617    61.617   0.4% |
-------------------------------------------------------------------
Total:                                             14198.179 100.0%

Memory usage: 1.28 GiB
Date: Wed Mar 22 18:15:21 2023
