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

User:   lacmarco@node420.cluster
Date:   Wed Mar 22 17:27:54 2023
Arch:   x86_64
Pid:    31674
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.07 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 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 Pd     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 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 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 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 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 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:32:16  -174.262649
iter:   2 17:34:10  -162.946358  -1.29  -1.20
iter:   3 17:35:55  -174.926770  -1.40  -1.27
iter:   4 17:37:24  -154.779838  -1.38  -1.23
iter:   5 17:38:52  -144.502669  -0.74  -1.34
iter:   6 17:40:45  -139.247125  -1.73  -1.67
iter:   7 17:42:54  -136.299524  -2.07  -1.77
iter:   8 17:44:41  -135.562258  -1.95  -1.86
iter:   9 17:46:12  -135.274130  -2.55  -1.99
iter:  10 17:47:45  -134.621879  -2.76  -2.02
iter:  11 17:49:22  -134.458775  -2.99  -2.14
iter:  12 17:50:52  -134.162371  -3.09  -2.26
iter:  13 17:52:36  -134.354947c -3.07  -2.41
iter:  14 17:54:22  -134.140734c -3.25  -2.43
iter:  15 17:56:09  -134.037947c -3.72  -2.54
iter:  16 17:58:01  -134.001903c -4.19  -2.69
iter:  17 17:59:40  -133.977332c -4.05  -2.84
iter:  18 18:01:09  -133.973782c -4.25  -3.05
iter:  19 18:02:42  -133.972000c -4.41  -3.15
iter:  20 18:04:10  -133.972975c -5.17  -3.27
iter:  21 18:05:54  -133.973648c -4.83  -3.22
iter:  22 18:07:49  -133.969972c -5.24  -3.35
iter:  23 18:09:19  -133.970392c -5.38  -3.44
iter:  24 18:10:50  -133.969737c -5.72  -3.60
iter:  25 18:12:25  -133.969807c -6.18  -3.73
iter:  26 18:13:58  -133.969214c -5.94  -3.80
iter:  27 18:15:55  -133.969579c -6.25  -3.97
iter:  28 18:17:46  -133.969156c -6.56  -4.05c
iter:  29 18:19:20  -133.969370c -6.95  -4.15c
iter:  30 18:20:53  -133.969292c -7.01  -4.32c
iter:  31 18:22:39  -133.969416c -7.09  -4.35c
iter:  32 18:24:40  -133.969433c -7.44c -4.46c

Converged after 32 iterations.

Dipole moment: (-157.269797, 0.105475, 0.135323) |e|*Ang

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

Kinetic:       -220.092649
Potential:      +22.161790
External:        +0.000000
XC:             +68.642440
Entropy (-ST):   -2.613850
Local:           -3.374089
--------------------------
Free energy:   -135.276358
Extrapolated:  -133.969433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52163    1.50917
  0   350     -0.49787    1.41596
  0   351     -0.46921    1.29088
  0   352     -0.44966    1.19906

  1   349     -0.46242    1.25949
  1   350     -0.44705    1.18648
  1   351     -0.42713    1.08886
  1   352     -0.40713    0.98909


Fermi level: -0.40931

No gap

Forces in eV/Ang:
  0 Pd    0.01864   -0.03819    0.37070
  1 Au   -0.18071   -0.21510   -0.27164
  2 Pd    0.24459   -0.30535   -0.10885
  3 Pd    0.31391   -0.27638    0.04461
  4 Pd   -0.20834    0.09871   -0.44979
  5 Pd   -0.13689   -0.01704   -0.32498
  6 Au   -0.11275   -0.05323    0.13188
  7 Pd   -0.18491   -0.34440   -0.16065
  8 Pd    0.02670   -0.36502    0.11215
  9 Pd    0.22184   -0.30783    0.01404
 10 Au   -0.16601   -0.20762   -0.00284
 11 Pd   -0.11397   -0.12272    0.12553
 12 Au    0.15076   -0.12560    0.27571
 13 Pd   -0.06914   -0.27433    0.00844
 14 Pd    0.13497   -0.00534   -0.00176
 15 Pd   -0.17919    0.06183    0.28253
 16 Pd   -0.00164   -0.05787    0.25471
 17 Pd   -0.04976    0.05589    0.53968
 18 Pd   -0.01838   -0.02161    0.33918
 19 Pd    0.15357   -0.19166    0.18372
 20 Pd   -0.04174    0.14735   -0.11990
 21 Pd    0.05068   -0.02735   -0.15216
 22 Pd    0.02943    0.13538   -0.41627
 23 Pd   -0.26530   -0.11594   -0.63785
 24 Au    0.02135    0.00654   -0.51527
 25 Au    0.15158    0.21353   -0.30666
 26 Pd    0.03524   -0.16551    0.18962
 27 Pd    0.22072    0.07749    0.02101
 28 Pd   -0.19838    0.33430   -0.17690
 29 Pd   -0.38754    0.34298   -0.25459
 30 Pd    0.07017    0.40350    0.03591
 31 Au   -0.12756    0.27550    0.30099
 32 Pd    0.14668    0.09675    0.02135
 33 Au    0.21235    0.13778    0.01845
 34 Pd   -0.02997    0.19305   -0.03537
 35 Pd    0.03646    0.30961    0.05256
 36 Pd   -0.03598    0.17246    0.19291
 37 Pd    0.18610    0.04501    0.19865
 38 Pd   -0.10525    0.11084    0.17088
 39 Pd   -0.08601    0.01995   -0.04145
 40 Au   -0.19056   -0.28574    0.27738
 41 Pd    0.23247    0.17059   -0.12453
 42 Pd    0.21792   -0.12453    0.20985
 43 Pd    0.11498   -0.02929    0.18262
 44 Pd   -0.00254   -0.02475   -0.31872
 45 Pd   -0.20063    0.05876   -0.18771
 46 Au    0.10923    0.23551    0.04107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282750   -0.003819   10.037070    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.058001    2.177135    9.972836    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612565    4.000314   10.808502    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824311    1.804566   10.823847    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260052    3.674279   11.593794    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472010    1.464059   11.606275    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962390    3.292644   12.471348    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159988    1.064882   12.442095    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693184    2.895024   13.288762    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917512    0.702098   13.278950    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366692    2.544324   14.096649    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576710    0.354169   14.109486    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.091148    2.186085   14.943891    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273972   -0.027433   14.917164    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806418    1.831670   15.735531    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570188    4.037032   15.763960    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485536    1.459976   16.580564    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275910    3.669997   16.609060    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176641    1.097161   17.408397    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989022    3.278801   17.392851    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891153    0.747617   18.181876    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695581    2.928792   18.178650    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591049    0.379979   18.971625    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356762    2.553492   18.949468    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873393    4.397944    9.948473    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.681602    6.617288    9.969334    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182003    8.411588   10.838349    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405365    6.237243   10.821488    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851420    8.095128   11.621083    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037318    5.897351   11.613314    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.571055    7.735608   12.461751    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756095    5.524163   12.488258    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295554    7.338491   13.279682    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.506935    5.143950   13.279391    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970668    6.981681   14.093396    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182125    4.794692   14.102189    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662846    6.613181   14.935611    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.889868    4.401791   14.936185    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372768    6.240578   15.752795    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169877    8.430134   15.731561    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.057016    5.834479   16.582831    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894506    8.078758   16.542640    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790644    5.484160   17.395465    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575535    7.692328   17.392742    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485446    5.127697   18.161994    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260823    7.334693   18.175095    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.984588    6.985927   19.017360    ( 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 18:27:04  -152.696231  -1.28
iter:   2 18:28:39  -226.712026  -0.76  -1.62
iter:   3 18:30:16  -143.390864  -1.46  -1.27
iter:   4 18:31:59  -136.050271  -1.94  -1.88
iter:   5 18:33:44  -134.854598  -2.58  -2.22
iter:   6 18:35:25  -134.640128  -2.89  -2.37
iter:   7 18:36:56  -134.658029c -3.00  -2.40
iter:   8 18:38:56  -134.390951c -3.69  -2.40
iter:   9 18:40:32  -134.332541c -3.58  -2.64
iter:  10 18:42:06  -134.317789c -3.73  -2.80
iter:  11 18:44:01  -134.314972c -4.43  -2.96
iter:  12 18:45:58  -134.313112c -4.73  -3.02
iter:  13 18:47:42  -134.320544c -4.80  -3.05
iter:  14 18:49:31  -134.308401c -4.41  -3.06
iter:  15 18:51:21  -134.308024c -4.89  -3.29
iter:  16 18:52:55  -134.307356c -5.44  -3.41
iter:  17 18:54:36  -134.306515c -5.35  -3.49
iter:  18 18:56:12  -134.306109c -5.47  -3.65
iter:  19 18:57:45  -134.308462c -5.46  -3.71
iter:  20 18:59:34  -134.306044c -6.11  -3.58
iter:  21 19:01:28  -134.306055c -6.45  -3.95
iter:  22 19:03:02  -134.306143c -6.43  -4.00
iter:  23 19:05:05  -134.306062c -6.48  -4.05c
iter:  24 19:06:59  -134.305988c -6.74  -4.16c
iter:  25 19:08:59  -134.306235c -7.04  -4.25c
iter:  26 19:10:36  -134.305973c -7.05  -4.16c
iter:  27 19:12:20  -134.306074c -7.19  -4.29c
iter:  28 19:14:04  -134.306159c -7.29  -4.45c
iter:  29 19:15:36  -134.306147c -7.57c -4.51c

Converged after 29 iterations.

Dipole moment: (-158.191592, 2.398388, 0.137579) |e|*Ang

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

Kinetic:       -233.092914
Potential:      +33.645158
External:        +0.000000
XC:             +69.770619
Entropy (-ST):   -2.609289
Local:           -3.324365
--------------------------
Free energy:   -135.610792
Extrapolated:  -134.306147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52338    1.49939
  0   350     -0.49678    1.39313
  0   351     -0.46805    1.26535
  0   352     -0.44920    1.17572

  1   349     -0.46729    1.26181
  1   350     -0.44767    1.16831
  1   351     -0.42871    1.07499
  1   352     -0.41238    0.99347


Fermi level: -0.41368

No gap

Forces in eV/Ang:
  0 Pd    0.01179   -0.04543    0.11851
  1 Au    0.03941   -0.09203   -0.04816
  2 Pd   -0.05206   -0.01200    0.00248
  3 Pd   -0.02176    0.01182   -0.03866
  4 Pd   -0.00811   -0.02814   -0.20991
  5 Pd   -0.04071    0.01055   -0.19069
  6 Au   -0.08559   -0.00241   -0.11672
  7 Pd    0.00737    0.07480    0.05385
  8 Pd   -0.00992   -0.01077    0.00656
  9 Pd   -0.01893   -0.01208    0.04036
 10 Au    0.10217   -0.01706    0.05768
 11 Pd    0.02944   -0.06522    0.04037
 12 Au   -0.10436    0.00821    0.05658
 13 Pd   -0.01548   -0.02876    0.07963
 14 Pd    0.06429   -0.03512   -0.01834
 15 Pd    0.02427    0.01594   -0.04665
 16 Pd    0.09940   -0.03766   -0.11947
 17 Pd    0.04507   -0.02647    0.09938
 18 Pd   -0.00132   -0.03504    0.18137
 19 Pd    0.09570   -0.08244    0.14931
 20 Pd   -0.02573    0.01893   -0.09081
 21 Pd   -0.04755   -0.00529   -0.03224
 22 Pd   -0.02034    0.04842   -0.20061
 23 Pd   -0.17437   -0.06330   -0.25679
 24 Au    0.07778   -0.04398   -0.02968
 25 Au    0.07249   -0.00311    0.02080
 26 Pd    0.01601    0.03373    0.02353
 27 Pd   -0.01732    0.04087   -0.01021
 28 Pd    0.02656    0.02868   -0.17934
 29 Pd   -0.00821    0.01070   -0.16983
 30 Pd   -0.11766    0.02379    0.01156
 31 Au   -0.01752    0.06082   -0.14200
 32 Pd    0.01726    0.05466    0.10555
 33 Au   -0.04651    0.02100    0.03003
 34 Pd   -0.03334    0.00186    0.11176
 35 Pd    0.03432   -0.00869    0.06416
 36 Pd    0.01136    0.02520    0.10540
 37 Pd    0.02878    0.04594    0.13046
 38 Pd   -0.03654    0.00368    0.00179
 39 Pd    0.01489   -0.07140    0.04313
 40 Au    0.05446   -0.06647    0.22516
 41 Pd   -0.01508   -0.08746   -0.01607
 42 Pd   -0.01769    0.02934    0.19919
 43 Pd    0.03680   -0.00247    0.17050
 44 Pd   -0.00063    0.03404   -0.07933
 45 Pd   -0.03640    0.06568   -0.05370
 46 Au    0.06293    0.21273   -0.09248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284501   -0.009977   10.057887    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.059592    2.162247    9.962254    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610568    3.993508   10.806892    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.827190    1.801146   10.819960    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255418    3.672611   11.560550    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464692    1.465035   11.577542    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950075    3.291419   12.459563    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157635    1.067876   12.445781    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692454    2.887321   13.291522    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919116    0.695240   13.284071    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376121    2.538621   14.103567    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578266    0.344139   14.116564    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.081188    2.184874   14.955561    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270889   -0.035719   14.926930    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816551    1.827334   15.733285    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569976    4.040042   15.763281    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497513    1.454412   16.570602    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280481    3.667781   16.630530    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176159    1.092549   17.436253    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003276    3.265481   17.414109    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887313    0.752488   18.168803    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690727    2.927673   18.172088    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589108    0.388202   18.940093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331047    2.543813   18.907263    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.883162    4.392746    9.935849    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.693017    6.620658    9.966467    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184555    8.412759   10.844517    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.407145    6.243539   10.820623    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851148    8.104456   11.596318    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.029528    5.904660   11.588336    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558074    7.745559   12.463777    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.751742    5.536341   12.476386    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300212    7.346791   13.292805    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.505042    5.148904   13.283343    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966115    6.985292   14.106275    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186910    4.799073   14.110860    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663586    6.619250   14.951726    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896609    4.408129   14.955427    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366508    6.242967   15.756009    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170167    8.421859   15.736043    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.060251    5.821438   16.614892    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896763    8.071186   16.538514    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.792330    5.485519   17.423205    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581997    7.691516   17.416539    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485325    5.131374   18.146822    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.252907    7.343657   18.165316    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.994106    7.015753   19.006910    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:18:08  -140.339905  -1.89
iter:   2 19:19:51  -176.535393  -1.25  -1.86
iter:   3 19:21:46  -138.203798  -1.88  -1.47
iter:   4 19:23:33  -134.857073  -2.41  -2.10
iter:   5 19:25:12  -134.517307  -3.12  -2.50
iter:   6 19:27:03  -134.444139  -3.49  -2.70
iter:   7 19:28:51  -134.436374c -3.85  -2.82
iter:   8 19:30:22  -134.404005c -4.60  -2.82
iter:   9 19:31:56  -134.396249c -4.27  -3.03
iter:  10 19:33:30  -134.394211c -4.62  -3.20
iter:  11 19:35:17  -134.393646c -5.23  -3.30
iter:  12 19:36:54  -134.391757c -5.01  -3.36
iter:  13 19:38:25  -134.392585c -5.36  -3.50
iter:  14 19:39:55  -134.391538c -5.51  -3.62
iter:  15 19:41:29  -134.390965c -6.05  -3.53
iter:  16 19:43:23  -134.390659c -5.77  -3.71
iter:  17 19:45:08  -134.390534c -6.13  -3.89
iter:  18 19:47:02  -134.390474c -6.22  -4.07c
iter:  19 19:48:37  -134.390800c -6.43  -4.17c
iter:  20 19:50:13  -134.390432c -6.86  -4.09c
iter:  21 19:52:03  -134.390576c -6.99  -4.22c
iter:  22 19:54:00  -134.390563c -7.05  -4.35c
iter:  23 19:55:43  -134.390556c -7.17  -4.49c
iter:  24 19:57:20  -134.390555c -7.58c -4.62c

Converged after 24 iterations.

Dipole moment: (-157.042258, 3.331330, 0.135876) |e|*Ang

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

Kinetic:       -233.330668
Potential:      +33.711563
External:        +0.000000
XC:             +69.902170
Entropy (-ST):   -2.594717
Local:           -3.376262
--------------------------
Free energy:   -135.687913
Extrapolated:  -134.390555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52749    1.49361
  0   350     -0.50062    1.38546
  0   351     -0.47185    1.25676
  0   352     -0.45170    1.16045

  1   349     -0.47149    1.25507
  1   350     -0.45112    1.15764
  1   351     -0.43174    1.06201
  1   352     -0.41786    0.99269


Fermi level: -0.41933

No gap

Forces in eV/Ang:
  0 Pd    0.02333   -0.01762    0.01400
  1 Au    0.06262   -0.04942   -0.03271
  2 Pd   -0.06234    0.05455    0.02732
  3 Pd   -0.08740    0.06350   -0.03694
  4 Pd   -0.00937   -0.00804   -0.06143
  5 Pd    0.00520    0.03940   -0.04538
  6 Au   -0.00657    0.05588   -0.00731
  7 Pd    0.01139    0.09435    0.08267
  8 Pd   -0.01541    0.06332   -0.02462
  9 Pd   -0.03060    0.07937    0.02569
 10 Au    0.02310    0.06660   -0.07938
 11 Pd    0.03123    0.00780   -0.05999
 12 Au    0.02599    0.02299    0.04820
 13 Pd    0.03133    0.01611    0.06268
 14 Pd   -0.01102   -0.02122   -0.04449
 15 Pd    0.04510   -0.01544   -0.07542
 16 Pd    0.03038   -0.04812   -0.21915
 17 Pd    0.09662    0.01328   -0.05564
 18 Pd    0.02842   -0.00988    0.07592
 19 Pd    0.02097   -0.02404    0.06385
 20 Pd   -0.02176   -0.00696   -0.03907
 21 Pd   -0.04724    0.01822   -0.02329
 22 Pd   -0.02332    0.03651   -0.06302
 23 Pd   -0.10790   -0.01200    0.00583
 24 Au    0.05284   -0.04712    0.01904
 25 Au    0.03463   -0.04408    0.01039
 26 Pd    0.00068    0.05133    0.00455
 27 Pd   -0.04498   -0.00075    0.03971
 28 Pd    0.01963   -0.03932   -0.07848
 29 Pd    0.05922   -0.05111   -0.04568
 30 Pd   -0.06376   -0.04197    0.06538
 31 Au   -0.06431   -0.02385   -0.02089
 32 Pd   -0.04456   -0.01812    0.02769
 33 Au   -0.02010   -0.03393   -0.02896
 34 Pd    0.01348   -0.09309    0.01528
 35 Pd    0.02534   -0.03870    0.01545
 36 Pd   -0.00459   -0.06402    0.02077
 37 Pd   -0.02763    0.00048   -0.00583
 38 Pd    0.04921   -0.04417   -0.03118
 39 Pd    0.01171   -0.01962    0.04164
 40 Au    0.01370   -0.06408    0.11225
 41 Pd   -0.02738   -0.07492   -0.03031
 42 Pd   -0.01304    0.02051    0.13418
 43 Pd   -0.01752    0.00164    0.11757
 44 Pd   -0.00232    0.02722    0.01788
 45 Pd    0.02698    0.02685    0.03105
 46 Au    0.01422    0.15077    0.00461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288448   -0.014701   10.070029    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.066883    2.148638    9.951709    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603838    3.995820   10.809055    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819220    1.806035   10.814115    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250576    3.671988   11.537215    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461751    1.470595   11.559084    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944208    3.298201   12.456243    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156599    1.078315   12.456689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690375    2.889957   13.290121    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917647    0.700932   13.289342    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380542    2.543928   14.094739    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581896    0.340861   14.111762    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083213    2.186393   14.968620    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273551   -0.038849   14.938683    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819541    1.823011   15.726438    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574310    4.039475   15.755541    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505396    1.445467   16.539891    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294711    3.669492   16.634990    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179741    1.089539   17.458793    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012141    3.256094   17.431362    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882700    0.754533   18.158150    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683225    2.929560   18.165299    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585591    0.397156   18.917411    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.305513    2.537982   18.888515    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.893689    4.384707    9.929333    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.702866    6.617793    9.963899    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185797    8.418518   10.848980    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403736    6.246173   10.826042    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851757    8.105318   11.576031    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031345    5.903360   11.571714    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545974    7.746951   12.473782    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.740234    5.539622   12.472882    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297001    7.347846   13.300906    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.503839    5.147160   13.280762    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966257    6.975539   14.112014    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192256    4.798238   14.116211    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662818    6.614055   14.961541    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896778    4.410616   14.962603    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370283    6.238744   15.754441    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170997    8.416793   15.742752    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.061207    5.805665   16.643116    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896046    8.060243   16.531794    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.793266    5.487504   17.452427    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582750    7.691193   17.441973    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484941    5.136015   18.141351    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.252137    7.350732   18.164661    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.000123    7.048169   19.004724    ( 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 20:00:03  -135.659086  -2.25
iter:   2 20:01:42  -147.639176  -1.90  -2.20
iter:   3 20:03:16  -135.162897  -2.40  -1.74
iter:   4 20:04:54  -134.478285  -3.03  -2.41
iter:   5 20:06:31  -134.452293  -3.75  -2.95
iter:   6 20:08:10  -134.443275c -4.33  -3.05
iter:   7 20:09:49  -134.443722c -4.67  -3.18
iter:   8 20:11:45  -134.437989c -4.72  -3.19
iter:   9 20:13:36  -134.438113c -5.08  -3.38
iter:  10 20:15:14  -134.436515c -5.31  -3.45
iter:  11 20:16:51  -134.436140c -5.37  -3.58
iter:  12 20:18:34  -134.436004c -5.62  -3.75
iter:  13 20:20:14  -134.436254c -6.09  -3.80
iter:  14 20:21:50  -134.435846c -6.21  -3.95
iter:  15 20:23:27  -134.435722c -6.11  -3.81
iter:  16 20:25:21  -134.435574c -6.46  -4.23c
iter:  17 20:26:56  -134.435627c -6.84  -4.16c
iter:  18 20:28:33  -134.435629c -7.16  -4.40c
iter:  19 20:30:09  -134.435770c -7.06  -4.45c
iter:  20 20:32:04  -134.435675c -7.49c -4.56c

Converged after 20 iterations.

Dipole moment: (-155.824836, 3.821330, 0.132613) |e|*Ang

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

Kinetic:       -234.411031
Potential:      +34.557623
External:        +0.000000
XC:             +70.059927
Entropy (-ST):   -2.582046
Local:           -3.351171
--------------------------
Free energy:   -135.726698
Extrapolated:  -134.435675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53389    1.49274
  0   350     -0.50607    1.38041
  0   351     -0.47681    1.24894
  0   352     -0.45739    1.15587

  1   349     -0.47634    1.24671
  1   350     -0.45751    1.15644
  1   351     -0.43598    1.05007
  1   352     -0.42412    0.99082


Fermi level: -0.42596

No gap

Forces in eV/Ang:
  0 Pd    0.01613   -0.00121    0.00470
  1 Au    0.03273   -0.00411    0.00052
  2 Pd   -0.03423    0.05098    0.01252
  3 Pd   -0.04445    0.02824   -0.00485
  4 Pd    0.02205   -0.00241   -0.01937
  5 Pd    0.00104    0.01299    0.00556
  6 Au   -0.01532    0.02311    0.01003
  7 Pd    0.00928    0.03286    0.03652
  8 Pd   -0.01544    0.04460   -0.03667
  9 Pd   -0.00872    0.01715   -0.00651
 10 Au    0.02249    0.05315   -0.09540
 11 Pd   -0.00784    0.00910   -0.10015
 12 Au    0.02631    0.00547    0.02644
 13 Pd    0.03950    0.01566    0.03684
 14 Pd    0.00009   -0.00488   -0.02248
 15 Pd    0.02547   -0.02026   -0.01298
 16 Pd    0.00259   -0.00022   -0.10266
 17 Pd    0.00722   -0.04282   -0.05369
 18 Pd   -0.02268    0.02723    0.01911
 19 Pd   -0.01006    0.02000    0.01941
 20 Pd    0.00186    0.00664   -0.00230
 21 Pd   -0.01036    0.00967   -0.05296
 22 Pd   -0.01073    0.05672   -0.01630
 23 Pd   -0.04979    0.01557    0.02661
 24 Au    0.01644   -0.02575    0.00620
 25 Au    0.00717   -0.03844    0.01236
 26 Pd   -0.00840    0.00433    0.03111
 27 Pd   -0.01237   -0.00104    0.04277
 28 Pd   -0.00312   -0.01555   -0.01136
 29 Pd    0.01448   -0.02305    0.00037
 30 Pd   -0.00525   -0.02917    0.04086
 31 Au   -0.00975   -0.02109    0.00634
 32 Pd   -0.01356   -0.01721   -0.02435
 33 Au   -0.01453   -0.01181   -0.03444
 34 Pd   -0.02109   -0.02584   -0.02174
 35 Pd    0.00428   -0.02057   -0.01942
 36 Pd    0.02299   -0.05719    0.01758
 37 Pd   -0.01647   -0.02009    0.02665
 38 Pd    0.04140   -0.02946   -0.00482
 39 Pd    0.02138   -0.03009   -0.00398
 40 Au    0.03106    0.00212    0.04565
 41 Pd   -0.01589   -0.03885   -0.05352
 42 Pd   -0.00890    0.00249    0.04774
 43 Pd   -0.01851   -0.00156    0.03359
 44 Pd    0.01454   -0.00577    0.02372
 45 Pd    0.03100   -0.01585    0.05761
 46 Au   -0.01715    0.06220    0.06975

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292256   -0.017208   10.078303    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.073462    2.141454    9.946537    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597307    4.002157   10.810942    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811785    1.810234   10.811363    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251280    3.671493   11.521591    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459582    1.474129   11.549590    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938087    3.303136   12.455436    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156808    1.085477   12.465184    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687460    2.895098   13.284978    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916855    0.703040   13.290593    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386082    2.551848   14.079068    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581576    0.339437   14.096848    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.086619    2.187058   14.978710    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279532   -0.039423   14.948903    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.822329    1.820438   15.720876    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578734    4.036919   15.752271    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509735    1.442027   16.515472    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300130    3.663300   16.633020    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177135    1.092071   17.472998    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015648    3.253983   17.442721    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881037    0.757277   18.152589    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679070    2.931263   18.154028    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582826    0.409777   18.902790    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.286438    2.536935   18.879089    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.900543    4.377901    9.925038    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.708788    6.612394    9.963724    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185360    8.420384   10.856386    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401902    6.247926   10.833862    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850812    8.105650   11.564560    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031641    5.901699   11.562718    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540165    7.745670   12.483022    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.734658    5.540027   12.471960    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295268    7.347109   13.301483    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.501665    5.146099   13.275551    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962311    6.970195   14.112151    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195171    4.796518   14.116203    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666095    6.605506   14.969881    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.895942    4.409363   14.972118    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376243    6.233882   15.754309    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174234    8.409679   15.744501    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.066085    5.798925   16.663302    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894504    8.050810   16.520919    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.793082    5.488245   17.472319    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581505    7.690658   17.458029    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487009    5.136871   18.140168    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254781    7.351783   18.171101    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.000935    7.071491   19.013172    ( 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 20:34:29  -134.702253  -2.53
iter:   2 20:36:10  -136.105914  -2.74  -2.55
iter:   3 20:37:45  -134.683789  -3.03  -2.15
iter:   4 20:39:16  -134.460018  -3.86  -2.61
iter:   5 20:40:57  -134.459213c -4.35  -3.25
iter:   6 20:42:28  -134.455842c -4.84  -3.27
iter:   7 20:44:15  -134.454364c -4.92  -3.39
iter:   8 20:45:58  -134.453981c -5.20  -3.55
iter:   9 20:47:44  -134.454638c -5.35  -3.66
iter:  10 20:49:17  -134.454409c -5.58  -3.49
iter:  11 20:50:52  -134.453906c -5.77  -3.68
iter:  12 20:52:57  -134.453425c -6.08  -3.90
iter:  13 20:54:50  -134.453567c -6.24  -3.93
iter:  14 20:56:39  -134.453606c -6.43  -4.07c
iter:  15 20:58:28  -134.453358c -6.57  -4.19c
iter:  16 21:00:17  -134.453622c -6.75  -4.13c
iter:  17 21:02:07  -134.453433c -6.85  -4.28c
iter:  18 21:03:51  -134.453352c -7.22  -4.52c
iter:  19 21:05:28  -134.453379c -7.43c -4.54c

Converged after 19 iterations.

Dipole moment: (-155.476338, 4.020977, 0.127947) |e|*Ang

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

Kinetic:       -234.938793
Potential:      +34.982122
External:        +0.000000
XC:             +70.137696
Entropy (-ST):   -2.575090
Local:           -3.346858
--------------------------
Free energy:   -135.740924
Extrapolated:  -134.453379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53937    1.49417
  0   350     -0.50995    1.37520
  0   351     -0.48123    1.24574
  0   352     -0.46232    1.15504

  1   349     -0.48005    1.24018
  1   350     -0.46267    1.15679
  1   351     -0.44034    1.04639
  1   352     -0.42997    0.99456


Fermi level: -0.43106

No gap

Forces in eV/Ang:
  0 Pd    0.00420    0.00468    0.01065
  1 Au    0.00355    0.01184    0.01142
  2 Pd    0.00520    0.01501   -0.00426
  3 Pd   -0.00666    0.00070    0.01241
  4 Pd    0.01391    0.00324   -0.01764
  5 Pd   -0.00035    0.00133    0.00904
  6 Au    0.00084    0.00069    0.02076
  7 Pd    0.00932   -0.01511    0.00060
  8 Pd   -0.01458    0.01969   -0.01739
  9 Pd   -0.01015    0.00786   -0.01263
 10 Au   -0.00263    0.00962   -0.05362
 11 Pd    0.00263    0.00760   -0.05953
 12 Au    0.02254   -0.01992    0.00424
 13 Pd    0.01803    0.00417    0.00649
 14 Pd    0.00464   -0.01220   -0.01972
 15 Pd    0.01928   -0.00994   -0.00729
 16 Pd   -0.01618   -0.00011   -0.04111
 17 Pd   -0.02021   -0.01745   -0.04420
 18 Pd   -0.02113    0.00477   -0.00028
 19 Pd   -0.03223    0.02735    0.00973
 20 Pd   -0.00088    0.01056   -0.00108
 21 Pd   -0.00180    0.01014   -0.04099
 22 Pd   -0.01457    0.03239   -0.01082
 23 Pd   -0.00337    0.03475    0.03203
 24 Au   -0.01750   -0.00143   -0.00628
 25 Au   -0.00711   -0.00891    0.01304
 26 Pd   -0.01142   -0.00987    0.02008
 27 Pd    0.00443    0.00007    0.01514
 28 Pd   -0.00186   -0.01439    0.00466
 29 Pd    0.00881   -0.01222    0.01164
 30 Pd    0.02381   -0.00725    0.01129
 31 Au   -0.01118   -0.00407    0.03220
 32 Pd   -0.01181   -0.01480   -0.01189
 33 Au    0.00403    0.00427    0.00208
 34 Pd   -0.00462   -0.01923   -0.03605
 35 Pd   -0.00296    0.00609   -0.00173
 36 Pd    0.02236   -0.02094    0.00601
 37 Pd   -0.00406   -0.00976    0.01833
 38 Pd    0.03801   -0.02038    0.01567
 39 Pd    0.00390   -0.01547    0.00250
 40 Au    0.00128    0.01391    0.00496
 41 Pd    0.00673   -0.00083   -0.01409
 42 Pd   -0.00430    0.01517    0.01910
 43 Pd   -0.00674    0.00101   -0.00829
 44 Pd    0.02114   -0.01216    0.01942
 45 Pd    0.01580   -0.01666    0.04097
 46 Au   -0.01062    0.01107    0.07085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294139   -0.017776   10.083543    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076303    2.139837    9.945844    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595704    4.005889   10.810929    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808384    1.811718   10.811838    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253046    3.671624   11.512163    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458504    1.475623   11.545990    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.935720    3.304866   12.457242    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158153    1.086189   12.468411    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684441    2.899235   13.281183    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915007    0.704933   13.289705    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.388016    2.555370   14.067305    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582301    0.339503   14.084588    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.090154    2.184478   14.983090    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283656   -0.039414   14.953662    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.824341    1.817518   15.716089    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583022    4.034942   15.749633    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509661    1.440308   16.500756    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299782    3.659214   16.627226    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173674    1.092932   17.479224    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013120    3.256195   17.449100    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880014    0.759762   18.149724    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676980    2.933229   18.144658    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579678    0.418484   18.894705    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.278358    2.540858   18.878301    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.900924    4.375200    9.922357    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.710384    6.609614    9.965482    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183801    8.420000   10.861583    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401787    6.248831   10.838251    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850502    8.103964   11.559825    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032985    5.899575   11.559891    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540589    7.744637   12.487660    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.730773    5.540220   12.475235    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293068    7.345252   13.301172    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.501356    5.146508   13.274617    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960459    6.965509   14.108118    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196051    4.796916   14.116756    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670144    6.600251   14.974191    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.895392    4.408135   14.978490    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383172    6.229514   15.756478    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175729    8.404888   15.746024    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.067861    5.797734   16.672411    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894990    8.047092   16.515652    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.792396    5.490930   17.483277    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580551    7.690630   17.463641    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490536    5.135861   18.141722    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257374    7.350564   18.178147    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.000450    7.082436   19.024695    ( 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 21:08:11  -134.559798  -2.97
iter:   2 21:10:15  -136.362897  -2.91  -2.70
iter:   3 21:11:49  -134.483366  -3.30  -2.13
iter:   4 21:13:26  -134.460203  -4.18  -3.09
iter:   5 21:14:57  -134.459485c -4.87  -3.47
iter:   6 21:16:51  -134.458816c -5.19  -3.49
iter:   7 21:18:46  -134.458303c -5.32  -3.63
iter:   8 21:20:39  -134.458152c -5.68  -3.84
iter:   9 21:22:36  -134.458822c -5.87  -3.77
iter:  10 21:24:21  -134.458351c -6.11  -3.86
iter:  11 21:25:58  -134.458243c -6.28  -4.01c
iter:  12 21:27:34  -134.458401c -6.51  -4.19c
iter:  13 21:29:29  -134.458261c -6.68  -4.21c
iter:  14 21:31:11  -134.458113c -6.76  -4.41c
iter:  15 21:32:53  -134.458227c -7.28  -4.52c
iter:  16 21:34:59  -134.458079c -7.42c -4.53c

Converged after 16 iterations.

Dipole moment: (-155.611152, 4.057069, 0.126191) |e|*Ang

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

Kinetic:       -235.361631
Potential:      +35.325231
External:        +0.000000
XC:             +70.208479
Entropy (-ST):   -2.573163
Local:           -3.343577
--------------------------
Free energy:   -135.744661
Extrapolated:  -134.458079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.54177    1.49434
  0   350     -0.51165    1.37240
  0   351     -0.48367    1.24615
  0   352     -0.46475    1.15542

  1   349     -0.48160    1.23641
  1   350     -0.46488    1.15604
  1   351     -0.44266    1.04623
  1   352     -0.43311    0.99850


Fermi level: -0.43341

No gap

Forces in eV/Ang:
  0 Pd   -0.00670    0.00706    0.00084
  1 Au   -0.00925    0.01088    0.01273
  2 Pd    0.01280   -0.00520   -0.00495
  3 Pd    0.01353   -0.01225    0.01493
  4 Pd    0.00432    0.00453    0.00481
  5 Pd   -0.00040   -0.00580    0.00645
  6 Au    0.00063   -0.00507    0.02025
  7 Pd    0.00381   -0.02152   -0.01331
  8 Pd   -0.00100    0.00266    0.00471
  9 Pd    0.00209   -0.01856   -0.00490
 10 Au    0.00026   -0.01351   -0.02300
 11 Pd   -0.00520   -0.00807   -0.00797
 12 Au    0.00143   -0.01254   -0.00337
 13 Pd   -0.00314   -0.00946   -0.01878
 14 Pd   -0.00101   -0.00632   -0.01260
 15 Pd   -0.00120    0.00422    0.00048
 16 Pd   -0.00812    0.00921    0.02998
 17 Pd   -0.01858   -0.00773   -0.02844
 18 Pd   -0.01408   -0.00750   -0.01436
 19 Pd   -0.03088    0.01435   -0.01090
 20 Pd   -0.00670    0.00367   -0.00316
 21 Pd    0.00178    0.01190   -0.02748
 22 Pd   -0.01036    0.00715   -0.01323
 23 Pd    0.01977    0.02475   -0.00383
 24 Au   -0.02222    0.01180    0.00273
 25 Au   -0.01303    0.00608    0.01781
 26 Pd   -0.00081   -0.00899   -0.00006
 27 Pd    0.00750   -0.00544   -0.00853
 28 Pd   -0.00188   -0.00223    0.01241
 29 Pd   -0.00340   -0.00402    0.01683
 30 Pd    0.02245   -0.00280   -0.01049
 31 Au    0.01259   -0.00489    0.02041
 32 Pd    0.00621   -0.00410    0.00799
 33 Au    0.00536    0.00196    0.00811
 34 Pd    0.00314    0.01805   -0.01076
 35 Pd   -0.00017   -0.00321   -0.00197
 36 Pd    0.00808    0.01501   -0.00525
 37 Pd    0.00393   -0.00249    0.01056
 38 Pd    0.00583    0.00551    0.01599
 39 Pd    0.00236   -0.00499   -0.00568
 40 Au   -0.00002    0.01866   -0.00608
 41 Pd    0.00479    0.00836    0.00367
 42 Pd    0.00119    0.01284   -0.01288
 43 Pd    0.01370   -0.00289   -0.03000
 44 Pd    0.00783    0.00149    0.00262
 45 Pd   -0.00416   -0.00469    0.01836
 46 Au   -0.00404   -0.00650    0.03181

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.331    42.331   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    170.753   170.753   1.1% |
Hamiltonian:                                25.899     0.126   0.0% |
 Atomic:                                     3.990     2.804   0.0% |
  XC Correction:                             1.186     1.186   0.0% |
 Calculate atomic Hamiltonians:             14.797    14.797   0.1% |
 Communicate:                                0.033     0.033   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.107     0.107   0.0% |
 XC 3D grid:                                 6.843     6.843   0.0% |
LCAO initialization:                       136.077     0.463   0.0% |
 LCAO eigensolver:                           7.647     0.002   0.0% |
  Calculate projections:                     0.078     0.078   0.0% |
  DenseAtomicCorrection:                     0.064     0.064   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.453     0.453   0.0% |
  Potential matrix:                          7.006     7.006   0.0% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                             126.111   126.111   0.8% |
 Set positions (LCAO WFS):                   1.855     0.413   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.957     0.957   0.0% |
  ST tci:                                    0.386     0.386   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                0.637     0.637   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               14417.090  1129.880   7.6% |--|
 Davidson:                               11635.910  2410.971  16.2% |-----|
  Apply H:                                1034.545  1018.368   6.9% |--|
   HMM T:                                   16.177    16.177   0.1% |
  Subspace diag:                          2013.156     0.042   0.0% |
   calc_h_matrix:                         1425.743   350.628   2.4% ||
    Apply H:                              1075.115  1057.036   7.1% |--|
     HMM T:                                 18.079    18.079   0.1% |
   diagonalize:                             37.528    37.528   0.3% |
   rotate_psi:                             549.843   549.843   3.7% ||
  calc. matrices:                         4238.420  2202.766  14.8% |-----|
   Apply H:                               2035.654  2002.784  13.5% |----|
    HMM T:                                  32.870    32.870   0.2% |
  diagonalize:                             869.155   869.155   5.9% |-|
  rotate_psi:                             1069.663  1069.663   7.2% |--|
 Density:                                  997.407     0.022   0.0% |
  Atomic density matrices:                   9.299     9.299   0.1% |
  Mix:                                     342.234   342.234   2.3% ||
  Multipole moments:                         0.160     0.160   0.0% |
  Pseudo density:                          645.693   645.685   4.3% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              606.427     2.651   0.0% |
  Atomic:                                  145.926   117.183   0.8% |
   XC Correction:                           28.744    28.744   0.2% |
  Calculate atomic Hamiltonians:           309.146   309.146   2.1% ||
  Communicate:                               2.071     2.071   0.0% |
  Poisson:                                   1.801     1.801   0.0% |
  XC 3D grid:                              144.831   144.831   1.0% |
 Orthonormalize:                            47.466     0.003   0.0% |
  calc_s_matrix:                             7.262     7.262   0.0% |
  inverse-cholesky:                          1.395     1.395   0.0% |
  projections:                              27.375    27.375   0.2% |
  rotate_psi_s:                             11.431    11.431   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      64.131    64.131   0.4% |
-------------------------------------------------------------------
Total:                                             14856.962 100.0%

Memory usage: 1.32 GiB
Date: Wed Mar 22 21:35:31 2023
