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

User:   lacmarco@node061.cluster
Date:   Wed Mar 22 20:37:54 2023
Arch:   x86_64
Pid:    66606
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: 222.66 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                                        Pd        
                   Pd             Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Au             Pd        
                   Au     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 20:40:53  -174.765163
iter:   2 20:42:25  -164.267752  -1.29  -1.20
iter:   3 20:43:39  -168.502127  -1.54  -1.26
iter:   4 20:44:53  -169.100144  -1.20  -1.25
iter:   5 20:46:08  -152.856261  -0.64  -1.29
iter:   6 20:47:23  -144.709190  -1.50  -1.65
iter:   7 20:48:40  -137.491726  -1.79  -1.78
iter:   8 20:49:56  -136.167122  -2.30  -1.83
iter:   9 20:51:07  -136.471228  -2.21  -1.91
iter:  10 20:52:19  -135.602207  -2.49  -1.99
iter:  11 20:53:32  -134.961516  -2.75  -2.06
iter:  12 20:54:50  -134.893400  -2.99  -2.18
iter:  13 20:56:03  -134.797862c -3.09  -2.24
iter:  14 20:57:15  -134.651368c -3.16  -2.27
iter:  15 20:58:28  -134.681384c -3.28  -2.36
iter:  16 20:59:43  -134.631891c -3.35  -2.44
iter:  17 21:00:56  -134.561334c -4.08  -2.49
iter:  18 21:02:11  -134.533330c -3.79  -2.63
iter:  19 21:03:25  -134.527596c -3.95  -2.75
iter:  20 21:04:46  -134.527341c -4.24  -2.84
iter:  21 21:06:01  -134.524015c -4.30  -2.93
iter:  22 21:07:17  -134.522756c -4.69  -3.05
iter:  23 21:08:36  -134.527429c -4.96  -3.19
iter:  24 21:09:52  -134.524028c -5.00  -3.12
iter:  25 21:11:07  -134.519708c -5.10  -3.28
iter:  26 21:12:22  -134.519520c -5.43  -3.56
iter:  27 21:13:36  -134.519426c -5.92  -3.78
iter:  28 21:14:50  -134.519477c -5.91  -3.88
iter:  29 21:16:06  -134.519054c -6.49  -4.01c
iter:  30 21:17:23  -134.519577c -6.66  -3.96
iter:  31 21:18:39  -134.519114c -6.55  -4.08c
iter:  32 21:19:54  -134.519142c -6.69  -4.28c
iter:  33 21:21:19  -134.519131c -7.31  -4.38c
iter:  34 21:22:32  -134.519177c -7.41c -4.46c

Converged after 34 iterations.

Dipole moment: (-156.431019, 0.958697, 0.110617) |e|*Ang

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

Kinetic:       -225.549797
Potential:      +24.330952
External:        +0.000000
XC:             +71.630358
Entropy (-ST):   -2.674585
Local:           -3.593397
--------------------------
Free energy:   -135.856470
Extrapolated:  -134.519177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46594    1.52977
  0   352     -0.44160    1.43666
  0   353     -0.41492    1.32275
  0   354     -0.38591    1.18741

  1   351     -0.39004    1.20729
  1   352     -0.37675    1.14290
  1   353     -0.36280    1.07400
  1   354     -0.34280    0.97411


Fermi level: -0.34798

No gap

Forces in eV/Ang:
  0 Pd    0.08614    0.13717    0.39988
  1 Pd    0.07759   -0.06926    0.51411
  2 Pd   -0.05120   -0.24873   -0.15126
  3 Pd   -0.07184   -0.03750    0.03117
  4 Pd    0.11148   -0.26356   -0.46255
  5 Pd    0.08926   -0.02577   -0.32306
  6 Pd   -0.12565   -0.04259   -0.24630
  7 Pd   -0.04374    0.06246   -0.03798
  8 Au   -0.11788   -0.21592    0.00044
  9 Pd   -0.08655   -0.15342   -0.00310
 10 Pd    0.10576   -0.36355    0.09205
 11 Pd    0.10211   -0.08864    0.02025
 12 Pd    0.09400   -0.06933   -0.16609
 13 Pd   -0.05943   -0.02363   -0.29508
 14 Pd   -0.10395    0.08100    0.01685
 15 Pd    0.07147   -0.04996    0.21545
 16 Pd    0.04076    0.11587    0.06322
 17 Pd    0.01160    0.12168    0.33276
 18 Au   -0.05210    0.27094    0.54607
 19 Pd    0.07140   -0.07021   -0.00154
 20 Pd    0.12672    0.10263    0.02885
 21 Pd    0.10002   -0.12038   -0.07789
 22 Pd   -0.06406    0.17856   -0.32885
 23 Pd   -0.35781   -0.04117   -0.50693
 24 Pd   -0.03667   -0.10808    0.40553
 25 Au   -0.19811    0.02162   -0.09031
 26 Pd    0.05350    0.13140    0.13545
 27 Au    0.40384   -0.01669   -0.55389
 28 Pd   -0.17120    0.09387   -0.18044
 29 Pd    0.12730    0.04684   -0.32801
 30 Pd   -0.15780    0.42671    0.14684
 31 Pd   -0.36659    0.12765   -0.00576
 32 Pd    0.15991    0.36535    0.14940
 33 Au   -0.11582    0.06171    0.19354
 34 Pd    0.07202    0.10476   -0.16318
 35 Au    0.25192   -0.05439    0.15729
 36 Pd    0.06170    0.09112   -0.24875
 37 Pd   -0.05486   -0.04220   -0.07189
 38 Pd   -0.07341    0.04340    0.14500
 39 Pd   -0.00591    0.07466   -0.34107
 40 Pd   -0.14554   -0.24191    0.24180
 41 Au    0.00912    0.13750    0.04130
 42 Au    0.03557   -0.26086    0.66747
 43 Pd    0.08358   -0.03798    0.24875
 44 Pd    0.12828   -0.11006   -0.22136
 45 Au    0.02132   -0.28340    0.30885
 46 Pd   -0.03415    0.24277   -0.30500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289500    0.013717   10.039988    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083831    2.191719   10.051411    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582987    4.005976   10.804261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785736    1.828454   10.822504    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292034    3.638052   11.592518    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494626    1.463186   11.606467    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961100    3.293708   12.433530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174105    1.105569   12.454362    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.678726    2.909935   13.277590    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886672    0.717540   13.277236    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393869    2.528731   14.106139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598317    0.357577   14.098959    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085473    2.191712   14.899711    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274943   -0.002363   14.886811    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782525    1.840304   15.737392    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595253    4.025853   15.757251    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489776    1.477350   16.561415    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282046    3.676576   16.588369    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.173269    1.126417   17.429086    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980805    3.290946   17.374326    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908000    0.743144   18.196751    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700515    2.919488   18.186077    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581701    0.384297   18.980368    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347512    2.560969   18.962560    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867591    4.386482   10.040553    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.646633    6.598097    9.990969    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183829    8.441279   10.832932    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.423677    6.227825   10.763998    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854139    8.071085   11.620729    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088802    5.867737   11.605972    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548257    7.737928   12.472844    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732192    5.509377   12.457584    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296877    7.365352   13.292486    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.474118    5.136342   13.296901    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.980867    6.972852   14.080615    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.203671    4.758292   14.112662    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672614    6.605047   14.891444    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865772    4.393070   14.909131    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375952    6.233834   15.750207    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177888    8.435606   15.701600    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061518    5.838862   16.579273    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.872170    8.075448   16.559223    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.772408    5.470526   17.441227    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572396    7.691459   17.399355    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498528    5.119166   18.171731    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.283018    7.300477   18.224751    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.970250    6.986653   18.982753    ( 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 21:24:23  -139.454974  -1.45
iter:   2 21:25:21  -136.874751  -1.81  -1.92
iter:   3 21:26:15  -135.270981  -2.50  -2.13
iter:   4 21:27:25  -135.286402  -3.09  -2.40
iter:   5 21:28:37  -135.156873c -3.31  -2.37
iter:   6 21:29:48  -134.903315  -3.15  -2.44
iter:   7 21:30:59  -134.880957c -3.78  -2.75
iter:   8 21:32:11  -134.868105c -3.75  -2.85
iter:   9 21:33:25  -134.866089c -4.37  -3.00
iter:  10 21:34:40  -134.864324c -4.55  -3.07
iter:  11 21:35:57  -134.894392c -4.53  -3.18
iter:  12 21:37:11  -134.861902c -4.48  -2.89
iter:  13 21:38:27  -134.861768c -5.15  -3.38
iter:  14 21:39:58  -134.861245c -5.35  -3.44
iter:  15 21:41:14  -134.860405c -5.22  -3.57
iter:  16 21:42:53  -134.860031c -5.55  -3.77
iter:  17 21:44:09  -134.859654c -5.72  -3.87
iter:  18 21:45:24  -134.860258c -6.15  -3.68
iter:  19 21:46:39  -134.859681c -6.31  -3.84
iter:  20 21:47:50  -134.859555c -6.48  -4.00c
iter:  21 21:49:01  -134.859497c -6.45  -4.07c
iter:  22 21:50:11  -134.859439c -6.81  -4.21c
iter:  23 21:51:22  -134.859319c -6.96  -4.30c
iter:  24 21:52:35  -134.859729c -7.10  -4.29c
iter:  25 21:53:48  -134.859447c -6.91  -4.19c
iter:  26 21:55:00  -134.859434c -7.41c -4.47c

Converged after 26 iterations.

Dipole moment: (-157.621007, 1.274560, 0.105097) |e|*Ang

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

Kinetic:       -233.651880
Potential:      +31.346364
External:        +0.000000
XC:             +72.349604
Entropy (-ST):   -2.661784
Local:           -3.572631
--------------------------
Free energy:   -136.190327
Extrapolated:  -134.859434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47400    1.51966
  0   352     -0.44949    1.42463
  0   353     -0.42171    1.30444
  0   354     -0.39608    1.18413

  1   351     -0.39430    1.17552
  1   352     -0.38516    1.13089
  1   353     -0.37229    1.06721
  1   354     -0.35435    0.97761


Fermi level: -0.35883

No gap

Forces in eV/Ang:
  0 Pd    0.05317    0.01977    0.24313
  1 Pd    0.06109   -0.07773    0.19389
  2 Pd    0.02565   -0.01281    0.01612
  3 Pd    0.01415   -0.05720    0.00794
  4 Pd   -0.08825    0.02813   -0.16468
  5 Pd   -0.05038    0.05955   -0.20608
  6 Pd   -0.06030   -0.00783    0.02954
  7 Pd   -0.01533    0.05746    0.06662
  8 Au    0.02714   -0.04060   -0.01037
  9 Pd    0.04102    0.02167   -0.02905
 10 Pd    0.03306   -0.00378   -0.01628
 11 Pd   -0.05610    0.03171    0.01845
 12 Pd   -0.01220   -0.06321    0.01592
 13 Pd    0.04066    0.01255    0.12762
 14 Pd   -0.02751    0.02259   -0.03059
 15 Pd   -0.03463   -0.00465   -0.00069
 16 Pd    0.07706   -0.05027   -0.14149
 17 Pd    0.11626    0.05848    0.07840
 18 Au    0.11908   -0.07831    0.21155
 19 Pd    0.04789   -0.05975   -0.00967
 20 Pd   -0.07097    0.02931   -0.04082
 21 Pd   -0.02812   -0.05638   -0.01715
 22 Pd   -0.02483    0.09502   -0.15182
 23 Pd   -0.27076    0.01653   -0.17620
 24 Pd    0.00324   -0.08194    0.18653
 25 Au    0.00167    0.00719    0.09718
 26 Pd    0.03147    0.03696    0.05142
 27 Au    0.06398   -0.07460   -0.13936
 28 Pd   -0.06364    0.10329   -0.16487
 29 Pd   -0.06737    0.03851   -0.16545
 30 Pd   -0.01488   -0.00001   -0.13132
 31 Pd   -0.04247    0.04265   -0.00160
 32 Pd   -0.02563   -0.07496   -0.07527
 33 Au    0.11115   -0.00932   -0.17913
 34 Pd    0.03134    0.02199    0.00731
 35 Au   -0.08447    0.01252   -0.08992
 36 Pd   -0.08333   -0.03120    0.11399
 37 Pd    0.09638    0.06483    0.05992
 38 Pd    0.01338    0.08133    0.02964
 39 Pd   -0.07414    0.01235    0.11026
 40 Pd    0.02070   -0.05428    0.13964
 41 Au    0.04680   -0.14362   -0.14042
 42 Au   -0.00705   -0.02282    0.27887
 43 Pd    0.04307   -0.00751    0.10699
 44 Pd    0.06983   -0.02731   -0.04844
 45 Au    0.02914   -0.01972    0.10608
 46 Pd   -0.01611    0.18938   -0.16091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298176    0.019392   10.079797    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093300    2.180356   10.087704    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585012    3.998576   10.802759    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785838    1.820406   10.824226    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283562    3.635442   11.561088    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490386    1.470055   11.573094    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950611    3.291734   12.431498    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171163    1.114230   12.461834    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.679385    2.899813   13.276300    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889802    0.716685   13.273520    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400479    2.519790   14.106240    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593658    0.359490   14.101745    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086132    2.182169   14.897839    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278659   -0.001338   14.895946    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776654    1.845025   15.733947    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592574    4.024106   15.762183    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500391    1.473743   16.545141    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296898    3.686745   16.605954    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186992    1.122904   17.468339    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988474    3.281816   17.373076    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902049    0.749211   18.192303    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699317    2.909612   18.182112    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577094    0.400374   18.953666    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.305217    2.562084   18.928652    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867144    4.373687   10.073395    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.642228    6.599502   10.001055    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189023    8.448976   10.842536    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.441107    6.218079   10.733617    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842169    8.086227   11.595846    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083317    5.873659   11.577580    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542716    7.747865   12.459791    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.718327    5.517700   12.457249    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297387    7.364460   13.286525    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485361    5.136610   13.278940    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986475    6.978050   14.077731    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.198943    4.758595   14.105046    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663599    6.603255   14.899949    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876583    4.400219   14.914973    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375921    6.245046   15.757302    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168451    8.438894   15.707486    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060725    5.826420   16.602419    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.878252    8.060636   16.542572    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.772352    5.461588   17.491752    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579745    7.689632   17.418569    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.510275    5.113178   18.160500    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.287170    7.291404   18.245251    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.967434    7.016061   18.955466    ( 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 21:56:45  -136.453420  -1.91
iter:   2 21:57:58  -136.507034  -2.18  -2.16
iter:   3 21:59:11  -136.678215c -2.62  -2.22
iter:   4 22:00:21  -135.029257  -3.19  -2.13
iter:   5 22:01:21  -135.003385  -3.89  -2.80
iter:   6 22:02:20  -134.986226c -3.87  -2.88
iter:   7 22:03:33  -134.982743c -4.25  -2.97
iter:   8 22:04:46  -134.974345c -4.29  -3.07
iter:   9 22:05:59  -134.973417c -4.74  -3.25
iter:  10 22:07:10  -134.974012c -5.02  -3.36
iter:  11 22:08:23  -134.973147c -5.02  -3.45
iter:  12 22:09:35  -134.971995c -5.43  -3.40
iter:  13 22:10:49  -134.971703c -5.59  -3.68
iter:  14 22:12:01  -134.971405c -5.75  -3.75
iter:  15 22:13:13  -134.971536c -5.92  -3.90
iter:  16 22:14:26  -134.971457c -6.02  -4.03c
iter:  17 22:15:38  -134.971280c -6.58  -4.09c
iter:  18 22:16:51  -134.971636c -6.61  -4.12c
iter:  19 22:18:02  -134.971337c -6.65  -4.09c
iter:  20 22:19:13  -134.971404c -6.97  -4.33c
iter:  21 22:20:26  -134.971346c -7.06  -4.41c
iter:  22 22:21:38  -134.971316c -7.31  -4.52c
iter:  23 22:22:50  -134.971359c -7.24  -4.63c
iter:  24 22:24:03  -134.971388c -7.50c -4.77c

Converged after 24 iterations.

Dipole moment: (-158.743317, 1.061257, 0.097943) |e|*Ang

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

Kinetic:       -233.480129
Potential:      +31.050008
External:        +0.000000
XC:             +72.340528
Entropy (-ST):   -2.641090
Local:           -3.561250
--------------------------
Free energy:   -136.291933
Extrapolated:  -134.971388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48394    1.51648
  0   352     -0.45893    1.41901
  0   353     -0.42873    1.28717
  0   354     -0.40740    1.18662

  1   351     -0.40122    1.15660
  1   352     -0.39400    1.12123
  1   353     -0.38167    1.06008
  1   354     -0.36383    0.97095


Fermi level: -0.36964

No gap

Forces in eV/Ang:
  0 Pd    0.05553   -0.03906    0.04280
  1 Pd    0.03003   -0.05070   -0.02628
  2 Pd   -0.00018    0.05500   -0.00323
  3 Pd    0.05589    0.00237   -0.02855
  4 Pd   -0.06828    0.05140   -0.06614
  5 Pd   -0.06553    0.04519   -0.06800
  6 Pd   -0.00428    0.05968    0.21005
  7 Pd   -0.04181    0.00274    0.16815
  8 Au    0.05387    0.09321   -0.01245
  9 Pd    0.00531    0.01421    0.04308
 10 Pd   -0.01588    0.09243   -0.05031
 11 Pd    0.01112    0.01579   -0.07078
 12 Pd   -0.02832    0.03304    0.07966
 13 Pd    0.00618   -0.03846    0.09735
 14 Pd    0.01806   -0.04821   -0.02940
 15 Pd    0.01334    0.04160   -0.08827
 16 Pd    0.06420   -0.07043   -0.17134
 17 Pd    0.10859   -0.02672   -0.06302
 18 Au    0.00544   -0.05300    0.09730
 19 Pd    0.02124   -0.01297   -0.00689
 20 Pd   -0.02405   -0.00625   -0.04635
 21 Pd   -0.11167    0.00495   -0.02931
 22 Pd   -0.03927    0.00147   -0.08251
 23 Pd   -0.09782    0.01698   -0.01361
 24 Pd    0.03690   -0.05126    0.02304
 25 Au    0.04575   -0.01856    0.06479
 26 Pd   -0.01455   -0.04997   -0.00893
 27 Au   -0.04349   -0.02849   -0.09924
 28 Pd    0.02084    0.02248   -0.07281
 29 Pd   -0.04698    0.02210   -0.04101
 30 Pd   -0.01775   -0.07932    0.04033
 31 Pd    0.05779    0.01830    0.07133
 32 Pd   -0.05463   -0.07380   -0.05242
 33 Au   -0.01866    0.01633   -0.06841
 34 Pd   -0.07705   -0.03001   -0.01400
 35 Au   -0.00466    0.02088   -0.03372
 36 Pd    0.05819   -0.07216    0.05032
 37 Pd    0.00242    0.05529    0.05187
 38 Pd    0.01936    0.00942   -0.05975
 39 Pd   -0.00279   -0.04826    0.09991
 40 Pd    0.03744   -0.01904   -0.00565
 41 Au    0.01181   -0.06034   -0.09650
 42 Au    0.02240    0.01211    0.13066
 43 Pd    0.00921   -0.00765    0.05833
 44 Pd    0.01414    0.03551    0.02197
 45 Au   -0.01702    0.00579    0.06805
 46 Pd    0.01187    0.13479    0.00440

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309704    0.017600   10.103782    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101509    2.168788   10.102439    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585053    4.000632   10.800003    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792649    1.817583   10.821275    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272725    3.638434   11.535973    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481078    1.478224   11.548743    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945005    3.298716   12.456569    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163939    1.118257   12.486861    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685555    2.906570   13.274172    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890540    0.716503   13.278123    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401792    2.525068   14.100502    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594838    0.361228   14.093249    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083609    2.182654   14.906108    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280037   -0.006534   14.908778    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775907    1.840990   15.728976    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594354    4.028606   15.754355    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513211    1.464298   16.517028    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316856    3.687960   16.607223    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191713    1.117728   17.501336    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994803    3.276142   17.371698    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898284    0.751621   18.184823    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684855    2.905536   18.175846    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569417    0.408105   18.929499    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.273383    2.564285   18.909352    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871597    4.361098   10.092412    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.644631    6.597696   10.012209    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189417    8.446302   10.846158    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.445845    6.210719   10.703236    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838953    8.095500   11.575392    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076583    5.879226   11.558527    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536543    7.745468   12.462683    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.717184    5.524520   12.466815    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292008    7.358451   13.279152    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485195    5.139670   13.265887    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978689    6.976947   14.072897    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.199738    4.760899   14.099769    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669266    6.593884   14.906698    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879882    4.409667   14.923159    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377678    6.250612   15.753254    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164835    8.434296   15.719027    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.063831    5.816748   16.612304    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.882015    8.049071   16.524296    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.775820    5.457122   17.534542    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584468    7.687519   17.435962    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517682    5.114704   18.157085    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.286492    7.285759   18.265122    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.967703    7.047248   18.943264    ( 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 22:25:48  -135.211208  -2.16
iter:   2 22:27:01  -135.545892  -2.87  -2.62
iter:   3 22:28:14  -135.399122c -3.15  -2.42
iter:   4 22:29:25  -135.042620  -3.68  -2.45
iter:   5 22:30:38  -135.037311  -4.24  -3.07
iter:   6 22:31:49  -135.034859c -4.46  -3.14
iter:   7 22:33:02  -135.033297c -4.53  -3.24
iter:   8 22:34:14  -135.033107c -4.89  -3.42
iter:   9 22:35:28  -135.032514c -5.16  -3.52
iter:  10 22:37:04  -135.031578c -5.21  -3.64
iter:  11 22:38:17  -135.032591c -5.50  -3.70
iter:  12 22:39:29  -135.031354c -5.81  -3.73
iter:  13 22:40:41  -135.031340c -6.03  -3.92
iter:  14 22:41:53  -135.031380c -6.10  -4.05c
iter:  15 22:43:04  -135.031340c -6.42  -4.17c
iter:  16 22:44:16  -135.031440c -6.64  -4.20c
iter:  17 22:45:28  -135.031344c -6.90  -4.25c
iter:  18 22:46:40  -135.031543c -7.06  -4.30c
iter:  19 22:47:52  -135.031396c -7.12  -4.31c
iter:  20 22:49:08  -135.031435c -7.25  -4.44c
iter:  21 22:50:20  -135.031395c -7.37  -4.59c
iter:  22 22:51:22  -135.031431c -7.60c -4.67c

Converged after 22 iterations.

Dipole moment: (-158.601312, 1.377384, 0.093597) |e|*Ang

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

Kinetic:       -234.329690
Potential:      +31.675361
External:        +0.000000
XC:             +72.480225
Entropy (-ST):   -2.622479
Local:           -3.546087
--------------------------
Free energy:   -136.342671
Extrapolated:  -135.031431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49392    1.51525
  0   352     -0.46877    1.41703
  0   353     -0.43677    1.27668
  0   354     -0.41727    1.18448

  1   351     -0.40935    1.14596
  1   352     -0.40404    1.11988
  1   353     -0.39114    1.05587
  1   354     -0.37451    0.97280


Fermi level: -0.37995

No gap

Forces in eV/Ang:
  0 Pd    0.03446   -0.02562   -0.00780
  1 Pd    0.02235   -0.01262    0.00903
  2 Pd   -0.01798    0.05949   -0.03568
  3 Pd   -0.00818    0.03115    0.00942
  4 Pd    0.02031    0.00809    0.00131
  5 Pd    0.00232   -0.00940    0.00465
  6 Pd    0.01778    0.00975    0.08512
  7 Pd   -0.01968   -0.00267    0.06708
  8 Au   -0.00779    0.05162   -0.01017
  9 Pd   -0.01206    0.01978    0.01959
 10 Pd   -0.01245    0.09504   -0.05945
 11 Pd    0.01190   -0.01105   -0.10525
 12 Pd   -0.02402    0.00888    0.11020
 13 Pd    0.01393   -0.02313    0.05301
 14 Pd    0.05224   -0.03375   -0.04735
 15 Pd    0.03337    0.01451   -0.00200
 16 Pd    0.01277    0.00272   -0.05615
 17 Pd   -0.00331   -0.06089   -0.05912
 18 Au   -0.06505   -0.01243    0.02551
 19 Pd   -0.00521    0.00942    0.00893
 20 Pd   -0.00497   -0.01265   -0.03920
 21 Pd   -0.05278    0.01893   -0.07046
 22 Pd   -0.01863   -0.01460   -0.05472
 23 Pd   -0.01083    0.01624    0.00130
 24 Pd    0.01369   -0.03079    0.00313
 25 Au    0.03356   -0.01920    0.02263
 26 Pd   -0.02172   -0.02798    0.00177
 27 Au   -0.05997   -0.00203   -0.04898
 28 Pd    0.03584   -0.02940    0.00229
 29 Pd    0.00452   -0.01936    0.01593
 30 Pd    0.00285   -0.03558    0.06079
 31 Pd    0.01376    0.01768    0.03918
 32 Pd   -0.05066   -0.02709   -0.03280
 33 Au    0.02678    0.02623   -0.04145
 34 Pd   -0.05076   -0.01034   -0.03819
 35 Au   -0.04312    0.03125   -0.02348
 36 Pd    0.03522   -0.02346    0.05267
 37 Pd    0.00279    0.02228    0.07942
 38 Pd    0.04700   -0.04618   -0.02195
 39 Pd   -0.00553   -0.04584    0.04487
 40 Pd    0.03461    0.03648   -0.01159
 41 Au    0.02527   -0.03336   -0.06471
 42 Au    0.00934    0.05517    0.02058
 43 Pd   -0.01919   -0.01005    0.01681
 44 Pd    0.00352    0.00148   -0.00043
 45 Au   -0.01524   -0.00637    0.01073
 46 Pd    0.02076    0.05096    0.06601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319406    0.014645   10.116199    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108608    2.161931   10.114633    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582555    4.007940   10.793324    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793126    1.820077   10.822161    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271876    3.639157   11.523223    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478549    1.479992   11.536916    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944140    3.301661   12.474762    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158514    1.120397   12.504460    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685825    2.913794   13.271928    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889121    0.718661   13.281729    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401631    2.537811   14.090623    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596616    0.360060   14.076076    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079845    2.182528   14.923544    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282739   -0.011280   14.920252    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782101    1.835903   15.720315    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599573    4.031552   15.753311    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520237    1.461969   16.499037    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324022    3.681294   16.602586    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.185296    1.114956   17.521538    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997115    3.274427   17.372430    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896145    0.751651   18.176547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673356    2.905368   18.163069    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563718    0.410974   18.910012    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.255882    2.567260   18.897731    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874634    4.350991   10.104094    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.648866    6.594678   10.019664    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187278    8.443015   10.849215    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.442282    6.206978   10.681549    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841009    8.096231   11.565974    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075056    5.878950   11.550478    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533918    7.742503   12.471035    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.715673    5.530573   12.475099    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283799    7.354013   13.272053    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.490156    5.144579   13.254464    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970179    6.976220   14.065043    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.193954    4.765920   14.094407    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674939    6.587943   14.916500    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882490    4.416363   14.937498    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384717    6.247160   15.750422    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161713    8.427081   15.728356    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069093    5.816780   16.617400    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.887591    8.039468   16.507685    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.778259    5.461728   17.558733    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584306    7.685089   17.446758    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.522319    5.114139   18.153755    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.284737    7.281020   18.276117    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.970282    7.068218   18.944618    ( 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 22:52:46  -135.144372  -2.43
iter:   2 22:53:57  -136.120600  -3.02  -2.75
iter:   3 22:55:10  -135.083342  -3.36  -2.24
iter:   4 22:56:22  -135.064392  -4.09  -2.97
iter:   5 22:57:33  -135.061161c -4.53  -3.18
iter:   6 22:58:46  -135.060008c -4.67  -3.27
iter:   7 22:59:58  -135.059529c -4.82  -3.40
iter:   8 23:01:10  -135.060441c -5.11  -3.57
iter:   9 23:02:23  -135.059929c -5.36  -3.62
iter:  10 23:03:35  -135.058929c -5.59  -3.51
iter:  11 23:04:47  -135.058649c -5.77  -3.83
iter:  12 23:06:14  -135.058276c -5.90  -3.90
iter:  13 23:07:27  -135.058242c -6.31  -4.05c
iter:  14 23:08:55  -135.058244c -6.53  -4.15c
iter:  15 23:10:07  -135.058031c -6.44  -4.23c
iter:  16 23:11:20  -135.058214c -6.69  -3.99
iter:  17 23:12:32  -135.058174c -7.03  -4.42c
iter:  18 23:13:44  -135.058151c -7.33  -4.48c
iter:  19 23:14:57  -135.058193c -7.39  -4.57c
iter:  20 23:16:11  -135.058220c -7.53c -4.64c

Converged after 20 iterations.

Dipole moment: (-158.362202, 1.634962, 0.092643) |e|*Ang

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

Kinetic:       -233.507390
Potential:      +30.889073
External:        +0.000000
XC:             +72.406932
Entropy (-ST):   -2.612389
Local:           -3.540641
--------------------------
Free energy:   -136.364415
Extrapolated:  -135.058220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49935    1.51514
  0   352     -0.47444    1.41788
  0   353     -0.44170    1.27426
  0   354     -0.42114    1.17679

  1   351     -0.41544    1.14901
  1   352     -0.40826    1.11374
  1   353     -0.39653    1.05552
  1   354     -0.38076    0.97675


Fermi level: -0.38541

No gap

Forces in eV/Ang:
  0 Pd    0.00343   -0.00978   -0.01314
  1 Pd    0.00369    0.00225    0.02443
  2 Pd    0.00348    0.01189   -0.01516
  3 Pd    0.00291    0.00394    0.03403
  4 Pd    0.02387    0.00028    0.00252
  5 Pd    0.01527    0.00125    0.01481
  6 Pd    0.01059   -0.00296    0.05711
  7 Pd    0.00171   -0.00319    0.02674
  8 Au    0.00061    0.04899   -0.01750
  9 Pd   -0.03396   -0.00027    0.00721
 10 Pd   -0.02123    0.03696   -0.04617
 11 Pd    0.01777   -0.00419   -0.06126
 12 Pd   -0.00323    0.00553    0.07215
 13 Pd   -0.00206   -0.00533    0.01770
 14 Pd    0.03341   -0.02993   -0.02902
 15 Pd    0.02200    0.00894   -0.00297
 16 Pd   -0.03216    0.00494   -0.02915
 17 Pd   -0.01898   -0.02502   -0.04564
 18 Au   -0.03516   -0.01640    0.00810
 19 Pd   -0.01222    0.00622    0.01985
 20 Pd   -0.01436   -0.00689   -0.05697
 21 Pd   -0.02415    0.01188   -0.07212
 22 Pd   -0.00691   -0.00482   -0.04827
 23 Pd    0.00793    0.00910    0.01702
 24 Pd   -0.00136    0.00094    0.00343
 25 Au    0.00905   -0.00403    0.00177
 26 Pd    0.00823   -0.02542    0.02233
 27 Au   -0.00945   -0.01332   -0.01334
 28 Pd    0.00992   -0.02195    0.00765
 29 Pd   -0.00311   -0.02459    0.01371
 30 Pd    0.01818   -0.01229    0.03115
 31 Pd    0.01043   -0.00440    0.02898
 32 Pd   -0.01947    0.02518   -0.01769
 33 Au   -0.02497    0.00635   -0.03088
 34 Pd   -0.02976    0.00327   -0.02956
 35 Au    0.02652    0.00037    0.01357
 36 Pd    0.03841   -0.00860    0.01295
 37 Pd   -0.01828    0.00018    0.05501
 38 Pd    0.03235   -0.04097    0.01528
 39 Pd    0.00199   -0.02016    0.01169
 40 Pd    0.01296    0.02851   -0.00011
 41 Au    0.00200    0.01978   -0.02306
 42 Au   -0.00544    0.04520   -0.00874
 43 Pd   -0.00552   -0.01325    0.00293
 44 Pd   -0.00369    0.00008   -0.00610
 45 Au   -0.00233    0.00176   -0.01262
 46 Pd    0.01525    0.01130    0.05495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326418    0.011860   10.125608    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114170    2.156924   10.129012    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582252    4.012906   10.787309    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794736    1.820837   10.828249    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273570    3.639735   11.512370    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478556    1.482597   11.528526    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944051    3.303169   12.495770    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155282    1.121992   12.520644    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.686913    2.925574   13.267514    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882938    0.719489   13.284848    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398547    2.549836   14.077502    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600246    0.359214   14.057015    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077351    2.182727   14.944695    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284052   -0.014860   14.930802    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790081    1.828310   15.710540    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605690    4.034840   15.751702    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520198    1.460288   16.481136    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327614    3.674984   16.594142    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178096    1.109882   17.539139    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997421    3.273298   17.375938    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891710    0.751252   18.161653    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662147    2.906055   18.143779    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558670    0.413669   18.887834    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.242126    2.570529   18.890451    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876263    4.344093   10.114864    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.652276    6.592537   10.025505    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188249    8.437408   10.855681    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.441047    6.201276   10.663451    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842271    8.095135   11.558559    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072509    5.875727   11.544636    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534728    7.739498   12.479393    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.715609    5.533985   12.484977    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276138    7.355566   13.264401    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.488888    5.148236   13.240897    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960716    6.976741   14.055623    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.195727    4.768508   14.093103    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684097    6.582481   14.924652    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881760    4.421125   14.954912    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393677    6.240126   15.751893    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159458    8.420078   15.736495    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074013    5.819553   16.622736    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.891357    8.036003   16.492683    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.778808    5.470371   17.577296    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584465    7.681301   17.455750    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.525594    5.113629   18.149911    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.283815    7.277837   18.282893    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973880    7.085724   18.951051    ( 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 23:17:55  -135.185667  -2.41
iter:   2 23:19:07  -136.777110  -2.88  -2.68
iter:   3 23:20:19  -135.083257  -3.23  -2.14
iter:   4 23:21:31  -135.073266  -4.12  -3.04
iter:   5 23:22:43  -135.072963c -4.46  -3.20
iter:   6 23:23:55  -135.070811c -4.77  -3.24
iter:   7 23:25:07  -135.070188c -4.83  -3.37
iter:   8 23:26:18  -135.070367c -5.04  -3.54
iter:   9 23:27:29  -135.070042c -5.45  -3.68
iter:  10 23:28:40  -135.069273c -5.32  -3.78
iter:  11 23:29:51  -135.069303c -5.85  -3.76
iter:  12 23:31:02  -135.069121c -6.11  -4.01c
iter:  13 23:32:13  -135.068937c -6.38  -4.13c
iter:  14 23:33:24  -135.068977c -6.52  -4.19c
iter:  15 23:34:37  -135.068976c -6.63  -4.32c
iter:  16 23:35:50  -135.068942c -6.82  -4.44c
iter:  17 23:37:02  -135.069114c -7.14  -4.45c
iter:  18 23:38:14  -135.069027c -7.33  -4.45c
iter:  19 23:39:25  -135.069006c -7.53c -4.62c

Converged after 19 iterations.

Dipole moment: (-158.165555, 1.860598, 0.092944) |e|*Ang

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

Kinetic:       -232.731426
Potential:      +30.225241
External:        +0.000000
XC:             +72.270197
Entropy (-ST):   -2.603818
Local:           -3.531109
--------------------------
Free energy:   -136.370915
Extrapolated:  -135.069006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50323    1.51470
  0   352     -0.47899    1.42019
  0   353     -0.44518    1.27184
  0   354     -0.42374    1.17000

  1   351     -0.42092    1.15629
  1   352     -0.41193    1.11213
  1   353     -0.40069    1.05633
  1   354     -0.38515    0.97872


Fermi level: -0.38941

No gap

Forces in eV/Ang:
  0 Pd   -0.01257    0.00206   -0.01000
  1 Pd   -0.00206    0.00694    0.02666
  2 Pd    0.01326   -0.03015   -0.01982
  3 Pd   -0.00253   -0.01159    0.03434
  4 Pd    0.02763   -0.00743    0.02587
  5 Pd    0.03243   -0.00693    0.02332
  6 Pd    0.00784   -0.01920   -0.00642
  7 Pd    0.00965    0.00537   -0.02208
  8 Au   -0.02105   -0.00872    0.01833
  9 Pd   -0.00928    0.00802    0.01219
 10 Pd    0.00026   -0.02136    0.00056
 11 Pd   -0.00562    0.00630   -0.00343
 12 Pd    0.00290   -0.02206    0.00355
 13 Pd   -0.00243    0.01483   -0.01353
 14 Pd   -0.00555    0.00926   -0.03866
 15 Pd   -0.00568    0.00161   -0.01358
 16 Pd   -0.01779    0.02262    0.01667
 17 Pd   -0.03450   -0.00533    0.00342
 18 Au   -0.03954    0.00730   -0.01601
 19 Pd   -0.03055    0.01521    0.02991
 20 Pd   -0.00326   -0.00737   -0.02571
 21 Pd    0.02957    0.01125   -0.03089
 22 Pd    0.00539    0.01562   -0.00361
 23 Pd    0.01555    0.00112    0.00817
 24 Pd   -0.01289    0.02053    0.00833
 25 Au   -0.01237    0.00789   -0.01110
 26 Pd    0.01152   -0.00618    0.00452
 27 Au    0.02611   -0.00225    0.00680
 28 Pd    0.00352   -0.02185    0.02080
 29 Pd    0.00462   -0.02796    0.02478
 30 Pd    0.02218    0.01687   -0.02267
 31 Pd   -0.01968   -0.00705    0.00123
 32 Pd    0.00088    0.00822    0.03528
 33 Au    0.01881    0.01074    0.02218
 34 Pd    0.01867    0.01426    0.00600
 35 Au    0.00456    0.00148    0.02153
 36 Pd    0.00387    0.01456   -0.01465
 37 Pd    0.00688   -0.01620    0.01596
 38 Pd    0.00642   -0.01334   -0.00353
 39 Pd   -0.00393    0.00441   -0.04467
 40 Pd   -0.00718    0.01312    0.01802
 41 Au   -0.01155    0.01261   -0.00254
 42 Au   -0.01633    0.02155   -0.03362
 43 Pd    0.00450   -0.00343   -0.02179
 44 Pd   -0.00987   -0.00865    0.00404
 45 Au    0.01324   -0.00259   -0.01055
 46 Pd   -0.00203   -0.02351    0.02544

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.297    33.296   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    122.898   122.898   1.1% |
Hamiltonian:                                17.449     0.088   0.0% |
 Atomic:                                     2.238     1.362   0.0% |
  XC Correction:                             0.875     0.875   0.0% |
 Calculate atomic Hamiltonians:             10.348    10.348   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 4.730     4.730   0.0% |
LCAO initialization:                        99.900     0.369   0.0% |
 LCAO eigensolver:                           6.315     0.001   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.523     0.523   0.0% |
  Potential matrix:                          5.661     5.661   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              91.936    91.936   0.8% |
 Set positions (LCAO WFS):                   1.280     0.284   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.694     0.694   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.460     0.460   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                               10593.905   427.771   3.9% |-|
 Davidson:                                8796.959  1565.724  14.3% |-----|
  Apply H:                                 980.026   962.652   8.8% |---|
   HMM T:                                   17.374    17.374   0.2% |
  Subspace diag:                          1546.520     0.047   0.0% |
   calc_h_matrix:                         1175.904   219.036   2.0% ||
    Apply H:                               956.868   938.659   8.6% |--|
     HMM T:                                 18.209    18.209   0.2% |
   diagonalize:                             27.825    27.825   0.3% |
   rotate_psi:                             342.744   342.744   3.1% ||
  calc. matrices:                         3303.036  1370.267  12.6% |----|
   Apply H:                               1932.769  1898.321  17.4% |------|
    HMM T:                                  34.448    34.448   0.3% |
  diagonalize:                             769.165   769.165   7.0% |--|
  rotate_psi:                              632.487   632.487   5.8% |-|
 Density:                                  897.793     0.009   0.0% |
  Atomic density matrices:                   3.146     3.146   0.0% |
  Mix:                                     316.229   316.229   2.9% ||
  Multipole moments:                         0.133     0.133   0.0% |
  Pseudo density:                          578.276   578.267   5.3% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              443.625     2.654   0.0% |
  Atomic:                                   69.309    49.136   0.5% |
   XC Correction:                           20.173    20.173   0.2% |
  Calculate atomic Hamiltonians:           255.356   255.356   2.3% ||
  Communicate:                               0.422     0.422   0.0% |
  Poisson:                                   1.270     1.270   0.0% |
  XC 3D grid:                              114.614   114.614   1.1% |
 Orthonormalize:                            27.757     0.004   0.0% |
  calc_s_matrix:                             4.427     4.427   0.0% |
  inverse-cholesky:                          0.550     0.550   0.0% |
  projections:                              15.639    15.639   0.1% |
  rotate_psi_s:                              7.138     7.138   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      45.013    45.013   0.4% |
-------------------------------------------------------------------
Total:                                             10912.967 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 23:39:47 2023
