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

User:   lacmarco@node504.cluster
Date:   Wed Mar 22 15:36:56 2023
Arch:   x86_64
Pid:    17190
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: -9864478.573103

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: 224.84 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Au        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Au                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          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 Au     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 Au     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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 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 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 Au     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 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    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 15:40:53  -172.243007
iter:   2 15:42:18  -160.979629  -1.35  -1.21
iter:   3 15:43:42  -165.856227  -1.35  -1.27
iter:   4 15:45:08  -173.745660  -0.89  -1.28
iter:   5 15:46:33  -152.731564  -0.72  -1.33
iter:   6 15:47:58  -138.953557  -1.75  -1.74
iter:   7 15:49:23  -135.608539  -1.91  -1.82
iter:   8 15:50:49  -135.138541  -2.63  -1.85
iter:   9 15:52:16  -134.309893  -1.95  -1.92
iter:  10 15:53:43  -135.349068  -2.48  -2.10
iter:  11 15:55:10  -133.943048  -2.96  -2.04
iter:  12 15:56:38  -133.672320  -3.17  -2.23
iter:  13 15:58:06  -133.500494  -2.82  -2.32
iter:  14 15:59:36  -133.494507c -3.33  -2.47
iter:  15 16:01:03  -133.473087c -3.84  -2.53
iter:  16 16:02:29  -133.541280c -3.59  -2.66
iter:  17 16:03:53  -133.506895c -3.82  -2.57
iter:  18 16:05:17  -133.446322c -4.06  -2.65
iter:  19 16:06:43  -133.443055c -4.73  -2.95
iter:  20 16:08:09  -133.440864c -4.77  -3.01
iter:  21 16:09:35  -133.440887c -4.59  -3.16
iter:  22 16:11:00  -133.440577c -5.15  -3.35
iter:  23 16:12:26  -133.439468c -5.49  -3.47
iter:  24 16:13:53  -133.438984c -5.65  -3.62
iter:  25 16:15:20  -133.439146c -5.69  -3.73
iter:  26 16:16:46  -133.438416c -6.01  -3.76
iter:  27 16:18:11  -133.438407c -6.66  -4.01c
iter:  28 16:19:36  -133.438453c -6.73  -4.07c
iter:  29 16:21:02  -133.438565c -6.48  -4.13c
iter:  30 16:22:28  -133.438650c -7.12  -4.22c
iter:  31 16:23:53  -133.438663c -7.19  -4.26c
iter:  32 16:25:18  -133.438733c -7.48c -4.28c

Converged after 32 iterations.

Dipole moment: (-157.681054, -0.766812, 0.082728) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -216.209201
Potential:      +18.299350
External:        +0.000000
XC:             +69.395935
Entropy (-ST):   -2.643563
Local:           -3.603036
--------------------------
Free energy:   -134.760514
Extrapolated:  -133.438733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.43133    1.50101
  0   352     -0.41210    1.42557
  0   353     -0.40438    1.39345
  0   354     -0.39164    1.33833

  1   351     -0.38231    1.29638
  1   352     -0.36808    1.23019
  1   353     -0.34870    1.13663
  1   354     -0.33617    1.07469


Fermi level: -0.32120

No gap

Forces in eV/Ang:
  0 Pd    0.06806   -0.02905    0.43923
  1 Pd   -0.14384   -0.11789    0.25658
  2 Pd    0.06705    0.14073    0.07154
  3 Au    0.32127   -0.11337   -0.74087
  4 Pd   -0.16706    0.09237   -0.44765
  5 Pd    0.11706    0.01265   -0.52603
  6 Au   -0.29161    0.42494   -0.04194
  7 Pd   -0.27936    0.00231   -0.29188
  8 Pd    0.10319    0.24401   -0.02253
  9 Au   -0.05568   -0.14722    0.24732
 10 Au    0.26979    0.03160   -0.13259
 11 Au    0.00263   -0.03727    0.05623
 12 Pd    0.00671    0.03995    0.27294
 13 Pd    0.28051    0.13656   -0.04806
 14 Pd   -0.19536    0.01400    0.24526
 15 Au   -0.09168   -0.06073    0.23991
 16 Pd    0.06985    0.00332    0.42910
 17 Pd    0.33358    0.10374    0.46346
 18 Pd    0.14748    0.13674    0.23338
 19 Pd    0.02878   -0.04931   -0.02349
 20 Pd    0.01975   -0.02649   -0.14989
 21 Pd    0.01164   -0.05088    0.01159
 22 Pd   -0.17460    0.12099   -0.37973
 23 Pd   -0.25351   -0.07906   -0.58528
 24 Pd    0.10039    0.12572    0.29562
 25 Pd    0.08955   -0.07633    0.50015
 26 Pd   -0.11361   -0.10576   -0.18228
 27 Pd   -0.07089   -0.04069    0.02077
 28 Pd    0.08704   -0.25578   -0.49352
 29 Pd    0.02176    0.07602   -0.42536
 30 Pd   -0.07073    0.00911   -0.40327
 31 Pd   -0.00026    0.14753   -0.25187
 32 Au   -0.10236   -0.20932   -0.00877
 33 Pd    0.04099   -0.02872   -0.31219
 34 Pd   -0.02671   -0.25120    0.08201
 35 Pd    0.07742    0.06869    0.23819
 36 Au   -0.12964   -0.10761   -0.28726
 37 Pd   -0.25133   -0.03394    0.06266
 38 Pd    0.36793   -0.00608    0.16186
 39 Pd   -0.04903    0.01190    0.32579
 40 Pd   -0.03999   -0.14022    0.27832
 41 Pd   -0.27836   -0.03206    0.32931
 42 Pd   -0.30299   -0.12547    0.45511
 43 Au    0.15102    0.05834    0.86502
 44 Pd    0.13910   -0.09780   -0.05609
 45 Pd    0.14766   -0.05384   -0.24320
 46 Pd    0.01602    0.27906   -0.60641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287692   -0.002905   10.043923    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061688    2.186856   10.025658    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594811    4.044923   10.826541    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825048    1.820867   10.745300    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264180    3.673645   11.594008    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497406    1.467029   11.586170    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944504    3.340461   12.453966    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150543    1.099553   12.428971    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700832    2.955928   13.275293    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889759    0.718160   13.302278    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.410271    2.568246   14.083674    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588369    0.362714   14.102556    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076743    2.202640   14.943614    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308937    0.013656   14.911513    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773385    1.833604   15.760233    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.578939    4.024776   15.759697    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492685    1.466095   16.598003    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314244    3.674782   16.601439    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193227    1.112996   17.397817    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976543    3.293037   17.372131    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897302    0.730233   18.178877    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691677    2.926439   18.195025    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570647    0.378540   18.975280    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357941    2.557179   18.954725    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881297    4.409862   10.029562    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675399    6.588302   10.050015    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167118    8.417563   10.801159    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376204    6.225426   10.821464    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879962    8.036121   11.589421    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078248    5.870656   11.596238    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556965    7.696169   12.417833    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768826    5.511365   12.432973    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.270650    7.307885   13.276670    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489799    5.127300   13.246327    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970994    6.937256   14.105134    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186221    4.770600   14.120752    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.653480    6.585174   14.887594    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.846125    4.393896   14.922586    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.420086    6.228886   15.751892    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173575    8.429329   15.768286    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072073    5.849031   16.582925    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.843422    8.058492   16.588024    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.738553    5.484065   17.419990    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579139    7.701091   17.460982    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499610    5.120391   18.188257    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295652    7.323432   18.169546    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.975267    6.990282   18.952612    ( 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 16:27:25  -152.304297  -1.17
iter:   2 16:28:51  -227.579804  -0.79  -1.62
iter:   3 16:30:17  -141.441328  -1.37  -1.25
iter:   4 16:31:43  -135.916004  -1.97  -1.92
iter:   5 16:33:10  -134.739137  -2.58  -2.15
iter:   6 16:34:36  -134.449380  -3.34  -2.26
iter:   7 16:36:03  -134.132338  -2.62  -2.35
iter:   8 16:37:31  -133.971428  -3.74  -2.48
iter:   9 16:38:59  -133.925322c -3.52  -2.64
iter:  10 16:40:29  -133.909531c -3.74  -2.77
iter:  11 16:41:58  -133.903555c -4.22  -2.91
iter:  12 16:43:31  -133.900087c -4.62  -2.99
iter:  13 16:45:01  -133.898076c -4.36  -3.09
iter:  14 16:46:30  -133.914631c -4.67  -3.29
iter:  15 16:48:00  -133.897524c -5.16  -3.04
iter:  16 16:49:30  -133.896623c -5.32  -3.45
iter:  17 16:51:02  -133.896170c -5.02  -3.56
iter:  18 16:52:33  -133.896194c -5.58  -3.72
iter:  19 16:54:04  -133.896351c -6.07  -3.77
iter:  20 16:55:35  -133.896128c -6.22  -3.80
iter:  21 16:57:05  -133.896165c -6.20  -3.87
iter:  22 16:58:36  -133.896488c -6.29  -3.93
iter:  23 17:00:05  -133.895981c -6.43  -3.72
iter:  24 17:01:35  -133.895955c -6.58  -4.03c
iter:  25 17:03:06  -133.896073c -6.61  -4.16c
iter:  26 17:04:35  -133.895983c -6.86  -4.33c
iter:  27 17:06:05  -133.896046c -7.10  -4.40c
iter:  28 17:07:37  -133.896087c -7.08  -4.47c
iter:  29 17:09:07  -133.896031c -7.26  -4.14c
iter:  30 17:10:36  -133.896032c -7.41c -4.55c

Converged after 30 iterations.

Dipole moment: (-160.624867, -2.020443, 0.083512) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -220.994611
Potential:      +21.997659
External:        +0.000000
XC:             +70.036813
Entropy (-ST):   -2.641508
Local:           -3.615139
--------------------------
Free energy:   -135.216786
Extrapolated:  -133.896032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.43845    1.49576
  0   352     -0.42378    1.43842
  0   353     -0.41652    1.40866
  0   354     -0.39684    1.32352

  1   351     -0.38976    1.29149
  1   352     -0.36968    1.19719
  1   353     -0.35497    1.12556
  1   354     -0.34327    1.06766


Fermi level: -0.32972

No gap

Forces in eV/Ang:
  0 Pd    0.03916   -0.05104    0.07532
  1 Pd   -0.00427   -0.05734    0.15884
  2 Pd    0.01394   -0.02088   -0.04679
  3 Au    0.05370   -0.09869   -0.20899
  4 Pd   -0.08436    0.09105   -0.28837
  5 Pd   -0.08570    0.05342   -0.25543
  6 Au   -0.01165   -0.10045    0.01962
  7 Pd    0.05211    0.03575    0.01528
  8 Pd   -0.06209   -0.03447   -0.07375
  9 Au   -0.01680    0.08069   -0.15344
 10 Au    0.01398    0.06751    0.03857
 11 Au    0.03815    0.06779    0.01313
 12 Pd    0.00092   -0.00405    0.01694
 13 Pd    0.00265   -0.05961    0.09859
 14 Pd    0.01605    0.00740    0.00669
 15 Au    0.05337    0.04020   -0.00473
 16 Pd    0.09790   -0.07411   -0.14255
 17 Pd    0.13181    0.05754    0.17740
 18 Pd    0.07923    0.02661    0.18716
 19 Pd    0.06076   -0.01977    0.12918
 20 Pd   -0.07626    0.10026    0.04357
 21 Pd   -0.10846    0.04219    0.08602
 22 Pd   -0.16270    0.08944   -0.06182
 23 Pd   -0.12666   -0.03154   -0.20126
 24 Pd    0.07529    0.01697    0.11512
 25 Pd    0.07473   -0.05367    0.09498
 26 Pd    0.03923   -0.00165   -0.01942
 27 Pd    0.05498   -0.03041   -0.09031
 28 Pd   -0.11298    0.04587   -0.22973
 29 Pd   -0.09468    0.13956   -0.27343
 30 Pd   -0.05727    0.07902    0.05066
 31 Pd   -0.06124    0.01834    0.02832
 32 Au    0.00798   -0.02501   -0.01438
 33 Pd    0.03568   -0.04049    0.04132
 34 Pd   -0.07243   -0.05708   -0.00020
 35 Pd   -0.05920    0.01375    0.08505
 36 Au    0.13943    0.01458    0.18584
 37 Pd   -0.01117   -0.02072    0.05702
 38 Pd   -0.08808   -0.01050    0.03038
 39 Pd   -0.02226   -0.03251    0.04480
 40 Pd    0.01343   -0.14682    0.15167
 41 Pd    0.10221   -0.08748   -0.13321
 42 Pd   -0.01349   -0.02892    0.18910
 43 Au    0.03837   -0.11036    0.27779
 44 Pd    0.05383   -0.00609   -0.01058
 45 Pd    0.06725   -0.03599   -0.02369
 46 Pd   -0.02134    0.15165   -0.19237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293870   -0.009803   10.061776    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.058373    2.177457   10.050341    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597840    4.045056   10.822118    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.837933    1.806422   10.705015    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250474    3.686734   11.549548    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489035    1.473904   11.544281    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.937413    3.336220   12.455590    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151602    1.104035   12.425217    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695123    2.956374   13.265702    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886596    0.725325   13.288021    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.417229    2.577237   14.085895    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.593156    0.370407   14.105275    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076988    2.202910   14.951000    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.314696    0.008901   14.922820    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771595    1.834794   15.765811    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.583789    4.028590   15.763755    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506189    1.456961   16.588616    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337063    3.683933   16.632431    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205916    1.118946   17.425566    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984641    3.289628   17.387710    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888220    0.742166   18.181383    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678440    2.930691   18.205927    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547072    0.391984   18.960255    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337311    2.551734   18.918412    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892585    4.414403   10.049575    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686409    6.580163   10.071488    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169788    8.415311   10.795219    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381655    6.220863   10.810656    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867624    8.036862   11.551352    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066917    5.889450   11.554064    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548487    7.706154   12.416314    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761220    5.516498   12.431612    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.269658    7.300728   13.274716    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495021    5.121719   13.245412    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961487    6.925308   14.106697    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180372    4.773636   14.135920    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.668276    6.584900   14.905100    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.839872    4.390667   14.930877    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.416276    6.227465   15.758797    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169863    8.425524   15.780153    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072965    5.828093   16.607139    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.850720    8.047013   16.577865    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.731013    5.478047   17.452273    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.586826    7.688522   17.512209    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508984    5.117742   18.185859    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.306858    7.317922   18.161896    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.972929    7.014507   18.916994    ( 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 17:12:46  -138.030104  -1.74
iter:   2 17:14:16  -159.242080  -1.51  -1.94
iter:   3 17:15:45  -135.803516  -1.99  -1.59
iter:   4 17:17:15  -134.368533  -2.64  -2.22
iter:   5 17:18:46  -134.150177  -3.21  -2.47
iter:   6 17:20:17  -134.099275c -3.79  -2.61
iter:   7 17:21:48  -134.043100c -3.96  -2.75
iter:   8 17:23:15  -134.035889c -4.27  -2.98
iter:   9 17:24:47  -134.031330c -4.34  -3.05
iter:  10 17:26:18  -134.031545c -4.83  -3.19
iter:  11 17:27:48  -134.030103c -5.13  -3.27
iter:  12 17:29:15  -134.028657c -5.10  -3.31
iter:  13 17:30:42  -134.032468c -4.98  -3.49
iter:  14 17:32:10  -134.027742c -5.51  -3.29
iter:  15 17:33:39  -134.027715c -5.91  -3.70
iter:  16 17:35:05  -134.028348c -5.98  -3.68
iter:  17 17:36:32  -134.027256c -6.12  -3.65
iter:  18 17:38:00  -134.027379c -5.97  -3.88
iter:  19 17:39:29  -134.027400c -6.55  -4.06c
iter:  20 17:40:58  -134.027514c -6.37  -4.04c
iter:  21 17:42:26  -134.027362c -6.89  -4.09c
iter:  22 17:43:56  -134.027466c -6.92  -4.33c
iter:  23 17:45:25  -134.027380c -7.13  -4.43c
iter:  24 17:46:54  -134.027433c -7.50c -4.36c

Converged after 24 iterations.

Dipole moment: (-160.425799, -1.348633, 0.080761) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -224.477454
Potential:      +24.770902
External:        +0.000000
XC:             +70.609726
Entropy (-ST):   -2.626041
Local:           -3.617586
--------------------------
Free energy:   -135.340453
Extrapolated:  -134.027433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.44967    1.49473
  0   352     -0.43618    1.44212
  0   353     -0.42624    1.40128
  0   354     -0.40647    1.31521

  1   351     -0.40054    1.28823
  1   352     -0.37946    1.18897
  1   353     -0.36464    1.11660
  1   354     -0.35399    1.06383


Fermi level: -0.34121

No gap

Forces in eV/Ang:
  0 Pd    0.02933   -0.05761   -0.01805
  1 Pd    0.03618   -0.02718    0.03717
  2 Pd   -0.02611   -0.02637   -0.04159
  3 Au   -0.02254   -0.01228   -0.13390
  4 Pd    0.00649    0.01911   -0.10084
  5 Pd   -0.01771    0.03336   -0.07650
  6 Au   -0.05036    0.04541    0.03555
  7 Pd   -0.04320    0.02136    0.13217
  8 Pd   -0.02564   -0.04123   -0.06014
  9 Au    0.04352   -0.01759   -0.06162
 10 Au    0.00223    0.01253   -0.05406
 11 Au   -0.02245   -0.00187   -0.10741
 12 Pd   -0.00772   -0.02796    0.03670
 13 Pd    0.00020   -0.02023    0.08820
 14 Pd    0.05045   -0.02218   -0.02513
 15 Au    0.01749   -0.05345    0.01870
 16 Pd    0.04437   -0.05597   -0.15340
 17 Pd    0.04872    0.00049    0.03568
 18 Pd    0.02062   -0.03312    0.10021
 19 Pd    0.05285   -0.01767    0.11841
 20 Pd   -0.03697    0.07200    0.02023
 21 Pd   -0.06103    0.04304    0.00288
 22 Pd   -0.11947    0.07318   -0.04881
 23 Pd   -0.09094   -0.01926   -0.02110
 24 Pd    0.04274   -0.03466    0.05262
 25 Pd    0.06736   -0.02836   -0.00757
 26 Pd    0.00852    0.02178   -0.02254
 27 Pd    0.00845    0.02294   -0.04823
 28 Pd   -0.04714    0.04808   -0.07397
 29 Pd   -0.03606   -0.00748   -0.11653
 30 Pd   -0.04013    0.04010    0.14936
 31 Pd   -0.05229    0.03504    0.16320
 32 Au   -0.00549    0.04004   -0.01905
 33 Pd   -0.01995    0.01029    0.00761
 34 Pd    0.00769    0.03183   -0.03240
 35 Pd   -0.01431   -0.02459   -0.02646
 36 Au    0.01496    0.02195    0.09904
 37 Pd    0.05331    0.01425    0.05083
 38 Pd   -0.03659   -0.00216    0.01836
 39 Pd    0.04770   -0.01768   -0.05421
 40 Pd    0.01444   -0.06726    0.03761
 41 Pd    0.08440   -0.01772   -0.17803
 42 Pd    0.07352   -0.03097    0.08300
 43 Au   -0.00784   -0.01114    0.16363
 44 Pd    0.02027   -0.01798    0.03838
 45 Pd    0.02836   -0.02095    0.04561
 46 Pd   -0.03529    0.10640   -0.00564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301599   -0.021795   10.070775    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061139    2.168278   10.068434    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595648    4.042611   10.814760    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.842980    1.797761   10.660151    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244411    3.695719   11.511792    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484502    1.481873   11.510395    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.923393    3.346804   12.461301    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141897    1.109100   12.441194    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690171    2.952923   13.252385    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891614    0.723492   13.275911    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.423359    2.582939   14.076644    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591437    0.372543   14.090031    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075942    2.199078   14.962757    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.320186    0.005550   14.940366    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776570    1.831910   15.766827    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587271    4.020876   15.771045    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519041    1.444774   16.566010    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.357187    3.688648   16.655084    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215638    1.117561   17.454459    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996328    3.284990   17.411900    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879240    0.757648   18.183737    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664023    2.938458   18.210585    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.517396    0.409955   18.942480    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.312298    2.545735   18.894635    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904715    4.412119   10.068819    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702185    6.571757   10.084208    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170786    8.416654   10.787302    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384185    6.222295   10.799271    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856621    8.041695   11.519672    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057266    5.896181   11.514954    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538168    7.716304   12.434519    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750141    5.525674   12.453842    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.267216    7.301897   13.270882    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494311    5.120918   13.242585    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958835    6.922901   14.103143    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176850    4.771705   14.140221    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.674624    6.586987   14.923844    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.842973    4.391306   14.942717    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.413431    6.226523   15.766175    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175414    8.421460   15.779885    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075100    5.808030   16.625383    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863455    8.039560   16.549914    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.736206    5.469443   17.482763    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.590239    7.682766   17.567304    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517316    5.112766   18.190347    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.317249    7.311931   18.163358    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.966686    7.043600   18.895662    ( 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 17:49:02  -135.824197  -1.89
iter:   2 17:50:32  -144.507682  -1.91  -2.13
iter:   3 17:52:00  -135.161902  -2.28  -1.80
iter:   4 17:53:28  -134.207081  -3.02  -2.27
iter:   5 17:54:55  -134.157477  -3.47  -2.71
iter:   6 17:56:24  -134.119147c -3.99  -2.75
iter:   7 17:57:52  -134.102429c -4.35  -2.97
iter:   8 17:59:20  -134.099347c -4.23  -3.11
iter:   9 18:00:46  -134.097877c -4.74  -3.26
iter:  10 18:02:12  -134.096257c -5.04  -3.37
iter:  11 18:03:42  -134.099185c -4.96  -3.48
iter:  12 18:05:09  -134.096299c -5.37  -3.39
iter:  13 18:06:38  -134.095206c -5.59  -3.62
iter:  14 18:08:06  -134.095080c -6.00  -3.70
iter:  15 18:09:34  -134.094938c -6.04  -3.86
iter:  16 18:11:03  -134.094826c -6.07  -3.92
iter:  17 18:12:31  -134.095010c -6.37  -4.16c
iter:  18 18:14:00  -134.094999c -6.65  -4.18c
iter:  19 18:15:29  -134.094889c -6.91  -4.17c
iter:  20 18:16:56  -134.095022c -6.97  -4.28c
iter:  21 18:18:24  -134.094976c -6.97  -4.42c
iter:  22 18:19:51  -134.094994c -7.35  -4.59c
iter:  23 18:21:17  -134.095025c -7.64c -4.63c

Converged after 23 iterations.

Dipole moment: (-159.826076, -0.352824, 0.079912) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -227.867347
Potential:      +27.495400
External:        +0.000000
XC:             +71.189246
Entropy (-ST):   -2.607137
Local:           -3.608755
--------------------------
Free energy:   -135.398593
Extrapolated:  -134.095025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46309    1.48894
  0   352     -0.45057    1.43985
  0   353     -0.43957    1.39444
  0   354     -0.42025    1.30994

  1   351     -0.41683    1.29437
  1   352     -0.39485    1.19109
  1   353     -0.37860    1.11175
  1   354     -0.36757    1.05700


Fermi level: -0.35616

No gap

Forces in eV/Ang:
  0 Pd    0.00580   -0.02409   -0.01284
  1 Pd    0.03490   -0.01042   -0.01678
  2 Pd   -0.03440   -0.00867   -0.01320
  3 Au   -0.04863    0.02811   -0.03600
  4 Pd    0.02294   -0.01875    0.01131
  5 Pd    0.01616   -0.00495    0.00515
  6 Au   -0.00185    0.00453    0.05672
  7 Pd   -0.00825   -0.00822    0.07608
  8 Pd   -0.02559   -0.01144   -0.04204
  9 Au   -0.01390    0.03310   -0.05213
 10 Au   -0.05871    0.00912   -0.04642
 11 Au    0.00700    0.00692   -0.12589
 12 Pd    0.03637   -0.01676    0.03895
 13 Pd   -0.01536   -0.01555    0.07706
 14 Pd    0.03399   -0.02659   -0.06179
 15 Au    0.03919   -0.04508   -0.03430
 16 Pd    0.01740   -0.03475   -0.08503
 17 Pd   -0.03395   -0.06367   -0.06675
 18 Pd   -0.04182   -0.05896    0.01996
 19 Pd    0.00303    0.00548    0.05350
 20 Pd   -0.00591    0.00513   -0.01736
 21 Pd    0.00775    0.01984   -0.01858
 22 Pd   -0.04877    0.04293   -0.04990
 23 Pd   -0.05910   -0.02908    0.07423
 24 Pd    0.01990   -0.03210    0.01152
 25 Pd    0.01176   -0.00326    0.00628
 26 Pd   -0.01260    0.03066   -0.00915
 27 Pd   -0.02009    0.03188    0.00290
 28 Pd    0.02663    0.00145   -0.00870
 29 Pd    0.00733   -0.03234    0.00167
 30 Pd   -0.00480   -0.00800    0.07236
 31 Pd   -0.01444    0.02638    0.08609
 32 Au    0.00052    0.01898   -0.01379
 33 Pd   -0.04337    0.02587    0.00222
 34 Pd   -0.01188    0.01084   -0.04890
 35 Pd    0.00159    0.02561   -0.04582
 36 Au    0.01993   -0.01037    0.08483
 37 Pd    0.04229   -0.00458    0.04303
 38 Pd   -0.00216   -0.00395   -0.00157
 39 Pd    0.05322   -0.02653   -0.05254
 40 Pd    0.05041    0.03193   -0.05201
 41 Pd    0.02723    0.00297   -0.05540
 42 Pd    0.06986    0.04806    0.01108
 43 Au   -0.03120    0.03617    0.05247
 44 Pd   -0.00086   -0.00339    0.05588
 45 Pd   -0.02393    0.00129    0.05020
 46 Pd    0.00926    0.05342    0.05623

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304750   -0.028162   10.073940    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065514    2.163758   10.073246    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591241    4.041341   10.811246    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.839875    1.797790   10.640250    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244247    3.696767   11.499670    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485026    1.483626   11.498354    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.918872    3.350025   12.469890    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138351    1.109554   12.453160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685459    2.951368   13.243135    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890329    0.727882   13.265700    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.418376    2.586346   14.068708    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.592545    0.374646   14.071080    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080496    2.196260   14.971631    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.320593    0.002647   14.955035    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781319    1.828048   15.760210    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593385    4.013769   15.769068    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525550    1.436809   16.550401    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.360147    3.682597   16.655514    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213924    1.110620   17.466489    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000035    3.284276   17.425376    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875703    0.762689   18.181885    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660686    2.942946   18.210357    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.502075    0.420913   18.929874    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.296716    2.539965   18.894068    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911226    4.408300   10.077102    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.708312    6.568560   10.091147    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169385    8.420402   10.783437    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382530    6.226112   10.796206    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856694    8.042335   11.506779    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055065    5.895618   11.501619    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534363    7.718439   12.446439    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745197    5.531855   12.468721    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266444    7.303301   13.268086    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489222    5.123422   13.241477    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955633    6.921898   14.096454    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175876    4.775144   14.137395    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.679839    6.585777   14.939899    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847793    4.390398   14.951747    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.413014    6.225649   15.768601    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182899    8.416805   15.775107    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082077    5.805482   16.625651    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869706    8.037090   16.536761    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.744758    5.472990   17.494988    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.588088    7.685034   17.592907    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.520249    5.110806   18.198098    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.317824    7.310156   18.168738    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.966414    7.059725   18.893278    ( 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 18:23:23  -134.278818  -2.55
iter:   2 18:24:51  -134.576469  -3.01  -2.66
iter:   3 18:26:19  -134.550777c -3.29  -2.42
iter:   4 18:27:46  -134.124418  -3.85  -2.42
iter:   5 18:29:13  -134.122631  -4.49  -3.25
iter:   6 18:30:41  -134.120511c -4.80  -3.30
iter:   7 18:32:06  -134.119030c -4.85  -3.42
iter:   8 18:33:34  -134.118713c -5.23  -3.59
iter:   9 18:35:00  -134.117873c -5.51  -3.68
iter:  10 18:36:27  -134.119965c -5.61  -3.77
iter:  11 18:37:53  -134.118041c -5.63  -3.51
iter:  12 18:39:20  -134.117457c -6.13  -3.98
iter:  13 18:40:47  -134.117611c -6.42  -4.08c
iter:  14 18:42:12  -134.117657c -6.54  -4.18c
iter:  15 18:43:39  -134.117605c -6.74  -4.33c
iter:  16 18:45:07  -134.117725c -6.78  -4.43c
iter:  17 18:46:34  -134.117683c -7.14  -4.32c
iter:  18 18:48:01  -134.117579c -7.35  -4.47c
iter:  19 18:49:30  -134.117656c -7.61c -4.64c

Converged after 19 iterations.

Dipole moment: (-159.047334, 0.241220, 0.078904) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.487289
Potential:      +28.822629
External:        +0.000000
XC:             +71.446503
Entropy (-ST):   -2.598568
Local:           -3.600216
--------------------------
Free energy:   -135.416940
Extrapolated:  -134.117656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47048    1.48625
  0   352     -0.45855    1.43941
  0   353     -0.44706    1.39189
  0   354     -0.42866    1.31136

  1   351     -0.42590    1.29886
  1   352     -0.40468    1.19946
  1   353     -0.38681    1.11233
  1   354     -0.37466    1.05198


Fermi level: -0.36425

No gap

Forces in eV/Ang:
  0 Pd   -0.00950    0.00488    0.00127
  1 Pd    0.00550    0.00596   -0.01291
  2 Pd   -0.00176    0.00059    0.00620
  3 Au   -0.00914    0.00480    0.00693
  4 Pd    0.01118   -0.01664    0.03806
  5 Pd    0.01223   -0.01419    0.00645
  6 Au    0.00492    0.00335    0.02243
  7 Pd   -0.00833   -0.01369    0.02519
  8 Pd   -0.01760    0.01177   -0.03205
  9 Au   -0.00739    0.00918   -0.03716
 10 Au   -0.00500    0.00356   -0.04010
 11 Au   -0.01267   -0.02376   -0.06612
 12 Pd    0.00021   -0.00443    0.03134
 13 Pd    0.00176   -0.00672    0.02485
 14 Pd    0.02894   -0.01808   -0.03642
 15 Au    0.02142   -0.01895   -0.00655
 16 Pd   -0.01603   -0.00548   -0.01641
 17 Pd   -0.03891   -0.04810   -0.05772
 18 Pd   -0.03631   -0.02952    0.00254
 19 Pd   -0.01876    0.01881    0.01348
 20 Pd   -0.01411   -0.00996   -0.03955
 21 Pd    0.01612    0.02002   -0.04190
 22 Pd   -0.00877    0.02166   -0.01679
 23 Pd   -0.02244   -0.02834    0.05514
 24 Pd   -0.00689   -0.00524    0.00545
 25 Pd   -0.01776    0.00506    0.00569
 26 Pd   -0.00085    0.00042   -0.00301
 27 Pd   -0.00988    0.00348    0.02228
 28 Pd    0.02026   -0.00042    0.00100
 29 Pd    0.01628   -0.02026    0.02497
 30 Pd    0.02632   -0.02397    0.02010
 31 Pd    0.00362    0.00573    0.02634
 32 Au   -0.00832    0.01588   -0.00763
 33 Pd   -0.02682    0.02089   -0.00957
 34 Pd    0.01701    0.02480   -0.03787
 35 Pd   -0.00700    0.00395   -0.02478
 36 Au   -0.00475    0.00268    0.04034
 37 Pd    0.02818   -0.00481    0.03425
 38 Pd    0.02362   -0.00948    0.02220
 39 Pd    0.02206   -0.02007   -0.02221
 40 Pd    0.02600    0.04189   -0.03740
 41 Pd    0.00110    0.02256   -0.01392
 42 Pd    0.03606    0.04617   -0.00060
 43 Au   -0.01895    0.01900    0.02522
 44 Pd    0.00128   -0.00084    0.02307
 45 Pd   -0.01623   -0.00220    0.02056
 46 Pd    0.01967    0.01003    0.04808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304530   -0.029558   10.075529    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067384    2.163007   10.073875    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589987    4.040944   10.810867    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.838281    1.797691   10.634164    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245213    3.695337   11.499748    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486340    1.482487   11.494105    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.918031    3.351092   12.475422    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136257    1.108004   12.460211    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681314    2.952445   13.235489    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889051    0.730566   13.256715    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416810    2.588182   14.060895    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591058    0.372040   14.056619    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081512    2.194818   14.978733    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.321145    0.000578   14.963112    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786913    1.824454   15.753428    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598307    4.009318   15.767892    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525603    1.433403   16.542935    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.356464    3.674619   16.648814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208941    1.104800   17.471543    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998830    3.286621   17.431907    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872120    0.763420   18.175957    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661240    2.947396   18.204740    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.495463    0.427654   18.923640    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.288387    2.534125   18.900199    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.912485    4.406675   10.081027    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.708012    6.568016   10.094461    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169188    8.421345   10.781751    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381080    6.227374   10.797931    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858717    8.042835   11.501745    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056139    5.893462   11.499525    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536729    7.716155   12.452994    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743912    5.534499   12.476883    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.265003    7.305877   13.266126    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484289    5.126825   13.239939    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956959    6.924959   14.089246    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174193    4.776492   14.133693    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.681250    6.586056   14.951066    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853086    4.389405   14.959528    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.415835    6.223969   15.772829    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187909    8.412494   15.770974    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087613    5.809615   16.621624    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872256    8.039148   16.530070    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.752110    5.480131   17.499681    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.585129    7.687566   17.605721    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.521664    5.110037   18.203337    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.316276    7.309036   18.172910    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.968916    7.066620   18.898097    ( 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 18:51:37  -134.218966  -2.93
iter:   2 18:53:05  -135.701769  -3.07  -2.75
iter:   3 18:54:32  -134.138010  -3.39  -2.16
iter:   4 18:55:58  -134.131587  -4.33  -3.16
iter:   5 18:57:25  -134.128273c -5.01  -3.34
iter:   6 18:58:52  -134.127888c -5.14  -3.47
iter:   7 19:00:20  -134.126812c -5.21  -3.57
iter:   8 19:01:46  -134.126722c -5.61  -3.77
iter:   9 19:03:14  -134.127259c -5.88  -3.88
iter:  10 19:04:39  -134.126505c -5.98  -3.74
iter:  11 19:06:05  -134.126476c -6.07  -4.07c
iter:  12 19:07:33  -134.126424c -6.55  -4.22c
iter:  13 19:08:59  -134.126415c -6.71  -4.31c
iter:  14 19:10:27  -134.126319c -6.87  -4.49c
iter:  15 19:11:55  -134.126375c -7.17  -4.58c
iter:  16 19:13:21  -134.126380c -7.48c -4.59c

Converged after 16 iterations.

Dipole moment: (-158.707913, 0.514292, 0.077956) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.992323
Potential:      +29.235570
External:        +0.000000
XC:             +71.519007
Entropy (-ST):   -2.595438
Local:           -3.590915
--------------------------
Free energy:   -135.424099
Extrapolated:  -134.126380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47185    1.48324
  0   352     -0.46134    1.44194
  0   353     -0.44892    1.39064
  0   354     -0.43139    1.31394

  1   351     -0.42820    1.29948
  1   352     -0.40816    1.20580
  1   353     -0.38940    1.11444
  1   354     -0.37619    1.04886


Fermi level: -0.36641

No gap

Forces in eV/Ang:
  0 Pd   -0.00827    0.00965    0.01019
  1 Pd   -0.00898    0.00807    0.01147
  2 Pd    0.00849    0.00132    0.00536
  3 Au    0.01095   -0.00017    0.01097
  4 Pd    0.00535   -0.00534    0.02974
  5 Pd    0.00205   -0.00907   -0.00163
  6 Au   -0.00441    0.00020    0.00623
  7 Pd    0.00582   -0.00107   -0.01418
  8 Pd    0.00604    0.00835   -0.00256
  9 Au   -0.01172    0.00194   -0.00116
 10 Au   -0.00431   -0.01436   -0.01413
 11 Au    0.00606   -0.00572   -0.00983
 12 Pd    0.00273   -0.00359    0.01644
 13 Pd   -0.00155   -0.00011    0.00460
 14 Pd   -0.00631   -0.00298   -0.02203
 15 Au    0.01178    0.01541   -0.01226
 16 Pd   -0.00804    0.00158    0.00461
 17 Pd   -0.01357   -0.01054   -0.01282
 18 Pd   -0.01894   -0.00030   -0.00614
 19 Pd   -0.01977    0.01871   -0.01456
 20 Pd   -0.00802   -0.00793   -0.04085
 21 Pd   -0.00045    0.01018   -0.03341
 22 Pd   -0.00856    0.00874    0.00004
 23 Pd    0.00404   -0.00937    0.00834
 24 Pd   -0.01046    0.00270    0.01048
 25 Pd   -0.01599    0.00397    0.00976
 26 Pd   -0.00059   -0.01381   -0.00774
 27 Pd    0.00145   -0.01028    0.01330
 28 Pd    0.01012   -0.00757   -0.00610
 29 Pd    0.00630   -0.00279    0.02909
 30 Pd    0.01232   -0.01906   -0.00864
 31 Pd    0.00820   -0.00235   -0.00526
 32 Au    0.00820   -0.00591    0.01793
 33 Pd   -0.00522    0.00641    0.01364
 34 Pd    0.00668    0.00106   -0.01126
 35 Pd    0.00748    0.00907    0.00589
 36 Au    0.00581    0.00252    0.00711
 37 Pd   -0.00528    0.00008    0.01521
 38 Pd    0.01756   -0.00764    0.01668
 39 Pd   -0.00608   -0.00292   -0.00820
 40 Pd    0.00040    0.01249   -0.01052
 41 Pd   -0.01619    0.01627    0.01949
 42 Pd   -0.00478    0.02005   -0.00068
 43 Au    0.00308    0.00315    0.00929
 44 Pd    0.01392   -0.00396    0.00028
 45 Pd    0.00363   -0.00769   -0.00068
 46 Pd    0.01089   -0.00303    0.00572

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.783    29.783   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    145.521   145.521   1.1% |
Hamiltonian:                                19.645     0.103   0.0% |
 Atomic:                                     2.464     1.485   0.0% |
  XC Correction:                             0.979     0.979   0.0% |
 Calculate atomic Hamiltonians:             11.567    11.567   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 5.443     5.443   0.0% |
LCAO initialization:                       130.821     0.396   0.0% |
 LCAO eigensolver:                           7.730     0.002   0.0% |
  Calculate projections:                     0.078     0.078   0.0% |
  DenseAtomicCorrection:                     0.068     0.068   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.553     0.553   0.0% |
  Potential matrix:                          6.986     6.986   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                             120.891   120.891   0.9% |
 Set positions (LCAO WFS):                   1.802     0.428   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.919     0.919   0.0% |
  ST tci:                                    0.362     0.362   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.620     0.620   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               12626.434   240.400   1.8% ||
 Davidson:                               11058.380  2262.533  17.4% |------|
  Apply H:                                 945.871   929.640   7.1% |--|
   HMM T:                                   16.231    16.231   0.1% |
  Subspace diag:                          1850.077     0.039   0.0% |
   calc_h_matrix:                         1291.081   331.584   2.5% ||
    Apply H:                               959.497   942.228   7.2% |--|
     HMM T:                                 17.269    17.269   0.1% |
   diagonalize:                             27.839    27.839   0.2% |
   rotate_psi:                             531.117   531.117   4.1% |-|
  calc. matrices:                         4049.030  2141.073  16.5% |------|
   Apply H:                               1907.958  1874.745  14.4% |-----|
    HMM T:                                  33.213    33.213   0.3% |
  diagonalize:                             881.775   881.775   6.8% |--|
  rotate_psi:                             1069.095  1069.095   8.2% |--|
 Density:                                  815.893     0.008   0.0% |
  Atomic density matrices:                   1.873     1.873   0.0% |
  Mix:                                     306.656   306.656   2.4% ||
  Multipole moments:                         0.173     0.173   0.0% |
  Pseudo density:                          507.182   507.175   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              469.978     2.552   0.0% |
  Atomic:                                   55.039    32.114   0.2% |
   XC Correction:                           22.925    22.925   0.2% |
  Calculate atomic Hamiltonians:           282.623   282.623   2.2% ||
  Communicate:                               0.151     0.151   0.0% |
  Poisson:                                   1.723     1.723   0.0% |
  XC 3D grid:                              127.891   127.891   1.0% |
 Orthonormalize:                            41.783     0.003   0.0% |
  calc_s_matrix:                             7.011     7.011   0.1% |
  inverse-cholesky:                          0.672     0.672   0.0% |
  projections:                              22.786    22.786   0.2% |
  rotate_psi_s:                             11.310    11.310   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      55.441    55.441   0.4% |
-------------------------------------------------------------------
Total:                                             13008.309 100.0%

Memory usage: 1.33 GiB
Date: Wed Mar 22 19:13:45 2023
