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

User:   lacmarco@node026.cluster
Date:   Wed Mar 22 23:33:21 2023
Arch:   x86_64
Pid:    47683
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 ...

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

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

Reference energy: -10760468.648328

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: 223.98 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 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 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 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 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 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     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 23:37:13  -178.972234
iter:   2 23:38:19  -166.397384  -1.29  -1.20
iter:   3 23:39:25  -170.564543  -1.46  -1.27
iter:   4 23:40:27  -173.461840  -1.11  -1.26
iter:   5 23:41:24  -155.996932  -0.72  -1.30
iter:   6 23:42:27  -146.280013  -1.68  -1.65
iter:   7 23:43:31  -140.578638  -1.84  -1.75
iter:   8 23:44:35  -139.269166  -2.10  -1.81
iter:   9 23:45:38  -139.265547  -2.21  -1.94
iter:  10 23:46:34  -138.200054  -2.73  -2.02
iter:  11 23:47:38  -138.027243  -3.15  -2.13
iter:  12 23:48:53  -137.844482c -2.87  -2.17
iter:  13 23:50:07  -137.733989c -3.00  -2.24
iter:  14 23:51:22  -137.696314c -3.24  -2.34
iter:  15 23:52:34  -137.692124c -3.55  -2.40
iter:  16 23:53:38  -137.719674c -3.65  -2.50
iter:  17 23:54:42  -137.648917c -3.84  -2.47
iter:  18 23:55:45  -137.622470c -3.94  -2.63
iter:  19 23:56:42  -137.621708c -4.02  -2.76
iter:  20 23:57:45  -137.618592c -4.49  -2.87
iter:  21 23:58:49  -137.615356c -4.44  -2.93
iter:  22 23:59:55  -137.627006c -4.62  -3.06
iter:  23 00:01:12  -137.614549c -4.75  -2.98
iter:  24 00:02:30  -137.609611c -5.07  -3.17
iter:  25 00:03:48  -137.608563c -5.12  -3.32
iter:  26 00:05:05  -137.608641c -5.16  -3.45
iter:  27 00:06:22  -137.607382c -5.61  -3.54
iter:  28 00:07:39  -137.606997c -5.59  -3.67
iter:  29 00:08:57  -137.607994c -5.93  -3.53
iter:  30 00:10:16  -137.606061c -5.86  -3.67
iter:  31 00:11:35  -137.605686c -6.04  -3.90
iter:  32 00:12:53  -137.605690c -6.59  -4.03c
iter:  33 00:14:33  -137.605529c -6.61  -4.14c
iter:  34 00:16:02  -137.605487c -6.90  -4.23c
iter:  35 00:17:28  -137.606159c -6.72  -4.23c
iter:  36 00:18:47  -137.605626c -7.07  -4.09c
iter:  37 00:20:05  -137.605651c -7.55c -4.53c

Converged after 37 iterations.

Dipole moment: (-157.451497, -0.143971, 0.036532) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -229.025870
Potential:      +28.972641
External:        +0.000000
XC:             +66.952198
Entropy (-ST):   -2.567403
Local:           -3.220918
--------------------------
Free energy:   -138.889353
Extrapolated:  -137.605651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46111    1.56556
  0   355     -0.43383    1.46571
  0   356     -0.41670    1.39603
  0   357     -0.37977    1.23008

  1   354     -0.39441    1.29815
  1   355     -0.37335    1.19946
  1   356     -0.36619    1.16487
  1   357     -0.33871    1.02899


Fermi level: -0.33291

No gap

Forces in eV/Ang:
  0 Au    0.11190   -0.12289   -0.38056
  1 Pd    0.12969    0.04342    0.22285
  2 Pd    0.14941   -0.02206    0.11486
  3 Pd   -0.07004   -0.10977    0.09548
  4 Pd   -0.03451    0.35335   -0.53005
  5 Au   -0.50422    0.13963   -0.76301
  6 Pd    0.09849    0.00710   -0.02127
  7 Au    0.40497    0.00580    0.00451
  8 Pd   -0.27671   -0.01186   -0.03988
  9 Pd    0.23808   -0.01729   -0.05215
 10 Au   -0.06334   -0.07620    0.26402
 11 Pd   -0.16848   -0.23642    0.22863
 12 Pd    0.22760    0.01481    0.14425
 13 Pd   -0.13818   -0.19604    0.12048
 14 Pd   -0.06140    0.02637   -0.02665
 15 Au   -0.22002    0.15938    0.12846
 16 Pd   -0.03600   -0.38024    0.12257
 17 Pd    0.22633   -0.05654    0.13542
 18 Pd    0.05315   -0.07932    0.24390
 19 Pd    0.18078   -0.09175    0.18920
 20 Pd    0.10575    0.02436   -0.01246
 21 Pd   -0.18961   -0.05655   -0.03013
 22 Pd   -0.11723   -0.03912   -0.43994
 23 Au   -0.09569   -0.12985    0.08368
 24 Au   -0.09868   -0.10438   -0.07076
 25 Au    0.00647   -0.01896   -0.12251
 26 Pd    0.25234   -0.09020    0.10162
 27 Pd    0.17117   -0.17581    0.13792
 28 Pd   -0.30168    0.04774   -0.10431
 29 Pd   -0.14414    0.17205   -0.24737
 30 Pd   -0.11424   -0.24809    0.27531
 31 Pd   -0.05376    0.05236    0.22343
 32 Pd    0.03175   -0.10185   -0.08827
 33 Pd   -0.10002    0.21385   -0.19915
 34 Pd    0.23192    0.04526   -0.02572
 35 Au    0.18235    0.19308    0.02555
 36 Pd   -0.06786    0.16459   -0.09557
 37 Pd   -0.01310    0.00400   -0.05305
 38 Pd   -0.16565    0.15573    0.06749
 39 Au   -0.03233    0.05176    0.03614
 40 Pd    0.23537   -0.03616    0.11185
 41 Pd    0.20941   -0.04036    0.12795
 42 Pd   -0.04414    0.07386    0.28562
 43 Pd   -0.00482   -0.04202    0.22403
 44 Pd   -0.15904    0.23350   -0.04251
 45 Pd   -0.09489    0.06028   -0.04178
 46 Au    0.09800    0.12890    0.06398
 47 Pd    0.02568    0.11305   -0.39473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.292076   -0.012289    9.961944    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089041    2.202987   10.022285    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603047    4.028643   10.830873    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785917    1.821227   10.828934    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277435    3.699743   11.585768    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.435278    1.479726   11.562472    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.983514    3.298677   12.456032    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.218976    1.099903   12.458611    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.662843    2.930341   13.273559    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919136    0.731152   13.272331    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376959    2.557466   14.123335    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571258    0.342799   14.119796    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.098832    2.200126   14.930745    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267068   -0.019604   14.928368    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786780    1.834841   15.733041    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.566104    4.046787   15.748552    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482100    1.427740   16.567350    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303519    3.658754   16.568635    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183794    1.091391   17.398870    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991743    3.288793   17.393400    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905903    0.735318   18.192620    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671553    2.925872   18.190853    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576384    0.362528   18.969259    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.373724    2.552100   19.021621    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861390    4.386852    9.992924    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.667091    6.594039    9.987749    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.203713    8.419119   10.829549    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400409    6.211913   10.833179    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841090    8.066472   11.628342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061658    5.880258   11.614036    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552614    7.670448   12.485691    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763475    5.501849   12.480503    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284061    7.318632   13.268720    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475697    5.151557   13.257631    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996857    6.966902   14.094361    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.196714    4.783039   14.099488    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659658    6.612394   14.906762    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869948    4.397690   14.911015    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366728    6.245067   15.742455    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175245    8.433316   15.739320    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099609    5.859437   16.566278    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892199    8.057663   16.567888    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764437    5.503998   17.403042    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563555    7.691056   17.396883    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469795    5.153522   18.189616    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271397    7.334845   18.189688    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.188279    4.776621   19.019651    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.976233    6.973681   18.973779    ( 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 00:22:16  -147.292314  -1.47
iter:   2 00:23:23  -189.524731  -1.11  -1.77
iter:   3 00:24:23  -142.340295  -1.72  -1.42
iter:   4 00:25:30  -138.646416  -2.21  -2.02
iter:   5 00:26:37  -138.251781  -2.96  -2.37
iter:   6 00:27:43  -138.213132  -2.97  -2.43
iter:   7 00:28:51  -137.991521c -3.55  -2.42
iter:   8 00:30:00  -137.877660c -3.53  -2.59
iter:   9 00:31:08  -137.864706c -3.84  -2.86
iter:  10 00:32:16  -137.864463c -4.30  -3.00
iter:  11 00:33:16  -137.860262c -4.90  -3.07
iter:  12 00:34:23  -137.864195c -4.74  -3.13
iter:  13 00:35:31  -137.859799c -4.65  -3.18
iter:  14 00:36:39  -137.856769c -5.14  -3.22
iter:  15 00:37:47  -137.856674c -5.47  -3.46
iter:  16 00:38:55  -137.856847c -5.46  -3.52
iter:  17 00:40:02  -137.856322c -5.56  -3.68
iter:  18 00:40:53  -137.856857c -5.68  -3.63
iter:  19 00:41:49  -137.855871c -6.15  -3.83
iter:  20 00:42:47  -137.856277c -6.26  -3.94
iter:  21 00:43:46  -137.856039c -6.45  -3.98
iter:  22 00:44:36  -137.856152c -6.37  -4.11c
iter:  23 00:45:35  -137.855887c -6.84  -4.16c
iter:  24 00:46:37  -137.856183c -7.07  -4.30c
iter:  25 00:47:53  -137.855891c -7.11  -4.23c
iter:  26 00:49:10  -137.856057c -7.36  -4.37c
iter:  27 00:50:26  -137.856013c -7.40c -4.46c

Converged after 27 iterations.

Dipole moment: (-154.253372, 1.272804, 0.036226) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -239.891589
Potential:      +38.479447
External:        +0.000000
XC:             +68.062023
Entropy (-ST):   -2.567882
Local:           -3.221954
--------------------------
Free energy:   -139.139955
Extrapolated:  -137.856013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46232    1.55320
  0   355     -0.43868    1.46590
  0   356     -0.41866    1.38395
  0   357     -0.38184    1.21709

  1   354     -0.39510    1.27928
  1   355     -0.37835    1.20039
  1   356     -0.36998    1.15994
  1   357     -0.34193    1.02104


Fermi level: -0.33772

No gap

Forces in eV/Ang:
  0 Au    0.12875   -0.11134   -0.00635
  1 Pd    0.06224   -0.02820    0.11243
  2 Pd   -0.05683    0.10069    0.02165
  3 Pd   -0.14378   -0.00546   -0.04422
  4 Pd    0.01819    0.00793   -0.14929
  5 Au    0.10065   -0.08719   -0.23865
  6 Pd   -0.03863    0.11407    0.01432
  7 Au   -0.20438    0.03567    0.00369
  8 Pd    0.03039   -0.01929    0.04748
  9 Pd    0.10071   -0.05433    0.08027
 10 Au   -0.03695   -0.03984   -0.13843
 11 Pd   -0.00529    0.04419   -0.04680
 12 Pd    0.03141    0.01309    0.05929
 13 Pd   -0.00672   -0.00184    0.02473
 14 Pd    0.04046   -0.00812   -0.00213
 15 Au   -0.00563    0.03297    0.01836
 16 Pd    0.02359   -0.04413    0.02966
 17 Pd    0.05970   -0.01930    0.10555
 18 Pd    0.02607   -0.03101    0.16060
 19 Pd    0.08712   -0.03317    0.14710
 20 Pd    0.01977    0.00008   -0.02490
 21 Pd   -0.03932   -0.00273   -0.00576
 22 Pd   -0.07900   -0.02404   -0.17803
 23 Au   -0.09244    0.02264   -0.00994
 24 Au    0.02060   -0.01396    0.02735
 25 Au    0.01629   -0.04350    0.04705
 26 Pd    0.04755   -0.04866   -0.02656
 27 Pd    0.01388    0.04288   -0.02590
 28 Pd   -0.03119   -0.05223   -0.09723
 29 Pd    0.02038    0.03643   -0.16656
 30 Pd   -0.07464    0.17187   -0.08259
 31 Pd   -0.10202    0.01881   -0.05298
 32 Pd    0.05584    0.01669    0.03656
 33 Pd    0.01869   -0.08656    0.05952
 34 Pd    0.02463    0.03218    0.02682
 35 Au   -0.04100   -0.00032   -0.03076
 36 Pd   -0.04717   -0.01526    0.11385
 37 Pd    0.00407    0.03735    0.06469
 38 Pd   -0.02825   -0.01612    0.00768
 39 Au    0.04773   -0.05129   -0.03322
 40 Pd    0.08873   -0.01254   -0.01142
 41 Pd    0.02320   -0.07236   -0.04831
 42 Pd    0.00755    0.01824    0.17962
 43 Pd    0.02118   -0.06074    0.18718
 44 Pd   -0.03246    0.04305    0.02007
 45 Pd   -0.03411    0.02088   -0.01857
 46 Au   -0.01544    0.06183    0.02061
 47 Pd   -0.01443    0.10449   -0.19835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.308968   -0.027393    9.953980    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098644    2.200579   10.039414    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599371    4.039771   10.835539    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768098    1.818514   10.825679    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278864    3.707370   11.558571    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.437234    1.472382   11.520598    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980956    3.311893   12.457270    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.203238    1.104104   12.459120    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.661067    2.927903   13.278246    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.935211    0.724594   13.280545    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371517    2.551449   14.112480    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567449    0.343371   14.118776    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106761    2.201908   14.940286    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263670   -0.023542   14.933494    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790253    1.834412   15.732290    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.561275    4.053598   15.753100    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484120    1.415450   16.573082    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314668    3.655466   16.583313    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187794    1.086326   17.421923    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005170    3.283245   17.413866    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910180    0.735789   18.189528    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663439    2.924484   18.189620    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565095    0.359028   18.940480    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.361305    2.552227   19.022072    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861876    4.383268    9.994715    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.669081    6.588690    9.990816    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.213964    8.411824   10.828435    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405256    6.213488   10.832831    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831778    8.061390   11.615208    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061254    5.887707   11.590233    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541882    7.685441   12.481454    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750753    5.505002   12.478675    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291067    7.318610   13.271234    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475939    5.145697   13.260670    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.004091    6.971453   14.096948    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.195479    4.786673   14.096446    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652959    6.613773   14.918001    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870166    4.402050   14.917424    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360339    6.246179   15.744619    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180104    8.428418   15.736197    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114259    5.857312   16.567094    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898841    8.048597   16.564781    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764463    5.507494   17.429070    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565892    7.683292   17.422608    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463050    5.162899   18.191109    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265681    7.338386   18.186764    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.188371    4.786162   19.023231    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975067    6.987812   18.943529    ( 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 00:52:14  -140.214581  -2.07
iter:   2 00:53:29  -153.712842  -1.72  -2.08
iter:   3 00:54:46  -138.967395  -2.21  -1.71
iter:   4 00:56:01  -138.042851  -2.90  -2.33
iter:   5 00:57:16  -137.957790  -3.54  -2.76
iter:   6 00:58:32  -137.941346c -3.70  -2.89
iter:   7 00:59:48  -137.938192c -4.44  -3.03
iter:   8 01:01:07  -137.925127c -4.70  -3.03
iter:   9 01:02:24  -137.925017c -4.65  -3.23
iter:  10 01:03:42  -137.922221c -5.14  -3.32
iter:  11 01:04:59  -137.922090c -5.49  -3.44
iter:  12 01:06:12  -137.921342c -5.09  -3.51
iter:  13 01:07:21  -137.921266c -5.64  -3.74
iter:  14 01:08:30  -137.922003c -5.86  -3.77
iter:  15 01:09:39  -137.920910c -6.07  -3.90
iter:  16 01:10:50  -137.921209c -6.02  -3.92
iter:  17 01:12:01  -137.921046c -6.61  -4.16c
iter:  18 01:13:11  -137.920973c -6.59  -4.26c
iter:  19 01:14:24  -137.920875c -7.10  -4.40c
iter:  20 01:15:36  -137.920923c -7.27  -4.52c
iter:  21 01:16:46  -137.921016c -7.34  -4.61c
iter:  22 01:18:06  -137.920897c -7.51c -4.70c

Converged after 22 iterations.

Dipole moment: (-153.291204, 1.918222, 0.035858) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -241.308420
Potential:      +39.554689
External:        +0.000000
XC:             +68.332364
Entropy (-ST):   -2.559817
Local:           -3.219621
--------------------------
Free energy:   -139.200806
Extrapolated:  -137.920897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46430    1.54194
  0   355     -0.44422    1.46719
  0   356     -0.42306    1.38051
  0   357     -0.38705    1.21711

  1   354     -0.39676    1.26288
  1   355     -0.38075    1.18692
  1   356     -0.37561    1.16200
  1   357     -0.34807    1.02570


Fermi level: -0.34292

No gap

Forces in eV/Ang:
  0 Au    0.11997   -0.07928   -0.00747
  1 Pd    0.00616   -0.04904    0.03243
  2 Pd   -0.05125    0.01506    0.03182
  3 Pd   -0.02064    0.00929    0.00255
  4 Pd   -0.00097   -0.02921   -0.05432
  5 Au    0.02280   -0.01089   -0.14343
  6 Pd   -0.05584    0.02623    0.07706
  7 Au   -0.05820    0.00998    0.03936
  8 Pd    0.05868   -0.01322   -0.02976
  9 Pd   -0.06644    0.01883    0.00228
 10 Au   -0.00589    0.01662   -0.06182
 11 Pd    0.06580    0.06386   -0.09169
 12 Pd   -0.03720    0.00311    0.02460
 13 Pd    0.02378    0.02350    0.03393
 14 Pd    0.04797   -0.00410    0.01569
 15 Au    0.07178   -0.04477    0.01952
 16 Pd    0.06970    0.06523   -0.07454
 17 Pd    0.00316   -0.02365   -0.00396
 18 Pd    0.02026   -0.00894    0.07804
 19 Pd    0.00439    0.00159    0.09542
 20 Pd   -0.03831    0.00244   -0.02946
 21 Pd    0.02586    0.02833    0.01574
 22 Pd   -0.04205    0.00103   -0.00457
 23 Au   -0.07149    0.05781   -0.00394
 24 Au    0.02596    0.00385   -0.01659
 25 Au    0.01424   -0.01006    0.02826
 26 Pd   -0.03937    0.01000   -0.00839
 27 Pd   -0.02097    0.04803   -0.00490
 28 Pd    0.04159   -0.01324   -0.07673
 29 Pd    0.01124   -0.01486   -0.08181
 30 Pd   -0.02880    0.06707   -0.03992
 31 Pd   -0.01771    0.02350   -0.00869
 32 Pd   -0.00823    0.04142    0.00463
 33 Pd   -0.01108   -0.01040    0.03924
 34 Pd   -0.02543   -0.03145   -0.02052
 35 Au   -0.05287   -0.04290   -0.01889
 36 Pd    0.01495   -0.02548    0.04344
 37 Pd   -0.00292    0.01277    0.06152
 38 Pd    0.03150   -0.04426   -0.00332
 39 Au   -0.00449   -0.02335    0.00821
 40 Pd   -0.02027   -0.05996   -0.06030
 41 Pd    0.00368   -0.02117   -0.14353
 42 Pd    0.03698   -0.03936    0.12827
 43 Pd    0.03055   -0.01811    0.11230
 44 Pd    0.01826   -0.03633    0.05223
 45 Pd   -0.00076   -0.00260   -0.00919
 46 Au   -0.03432    0.04311    0.01063
 47 Pd   -0.05156    0.06188   -0.02316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.333791   -0.045778    9.946021    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104466    2.193032   10.052810    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592112    4.045901   10.843064    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757707    1.817716   10.825801    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278908    3.709626   11.535090    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.436109    1.469478   11.476348    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972934    3.320719   12.468652    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.193056    1.107183   12.465045    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.666051    2.924956   13.275298    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.934081    0.724674   13.283426    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367975    2.550813   14.102169    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573804    0.350397   14.107481    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106690    2.203179   14.948899    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264419   -0.023629   14.941554    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797862    1.833927   15.734002    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.567585    4.051316   15.758941    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494582    1.416374   16.565717    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321626    3.650235   16.589637    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192767    1.082322   17.444350    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012694    3.280454   17.437273    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907331    0.736568   18.183982    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662190    2.927478   18.191124    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553581    0.357461   18.924514    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.345333    2.559301   19.022528    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864801    4.381411    9.992267    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.671953    6.585033    9.994799    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.214704    8.409608   10.827843    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405796    6.219222   10.833402    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831206    8.058057   11.598122    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061254    5.890116   11.566944    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532523    7.698227   12.476909    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742867    5.510117   12.479017    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292834    7.323546   13.271946    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.473407    5.144179   13.265445    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.005503    6.969081   14.094690    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.189239    4.783812   14.092836    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651910    6.612292   14.927522    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869693    4.405573   14.928179    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360798    6.241793   15.745643    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180949    8.423733   15.736580    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.119237    5.847480   16.559831    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904007    8.041721   16.544182    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769365    5.503875   17.460298    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571135    7.677329   17.450786    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461530    5.163557   18.198781    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262455    7.339956   18.183911    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.184448    4.797291   19.026765    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967441    7.003216   18.924787    ( 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 01:20:02  -138.826108  -2.27
iter:   2 01:21:24  -142.972487  -2.21  -2.27
iter:   3 01:22:53  -138.496858  -2.58  -1.95
iter:   4 01:24:17  -137.987462  -3.42  -2.45
iter:   5 01:25:37  -137.976356  -3.89  -3.02
iter:   6 01:27:00  -137.964154c -4.47  -3.04
iter:   7 01:28:20  -137.961339c -4.72  -3.25
iter:   8 01:29:40  -137.960946c -4.92  -3.36
iter:   9 01:31:01  -137.960158c -5.16  -3.46
iter:  10 01:32:21  -137.960340c -5.31  -3.47
iter:  11 01:33:42  -137.959550c -5.72  -3.69
iter:  12 01:35:03  -137.959354c -5.87  -3.84
iter:  13 01:36:25  -137.959418c -6.16  -3.86
iter:  14 01:37:46  -137.959310c -6.18  -4.01c
iter:  15 01:39:07  -137.959230c -6.40  -4.17c
iter:  16 01:40:34  -137.959636c -6.67  -4.29c
iter:  17 01:41:55  -137.959257c -6.99  -4.17c
iter:  18 01:42:55  -137.959256c -7.23  -4.39c
iter:  19 01:44:03  -137.959307c -7.19  -4.45c
iter:  20 01:45:12  -137.959249c -7.27  -4.53c
iter:  21 01:46:20  -137.959259c -7.72c -4.69c

Converged after 21 iterations.

Dipole moment: (-152.486259, 2.710045, 0.034194) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.252584
Potential:      +41.107848
External:        +0.000000
XC:             +68.673655
Entropy (-ST):   -2.549570
Local:           -3.213393
--------------------------
Free energy:   -139.234044
Extrapolated:  -137.959259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46768    1.53232
  0   355     -0.45051    1.46801
  0   356     -0.42903    1.38005
  0   357     -0.39315    1.21719

  1   354     -0.40038    1.25138
  1   355     -0.38517    1.17889
  1   356     -0.38160    1.16152
  1   357     -0.35515    1.03073


Fermi level: -0.34901

No gap

Forces in eV/Ang:
  0 Au    0.05280   -0.01441   -0.00224
  1 Pd   -0.01529   -0.02354   -0.00718
  2 Pd   -0.01912   -0.01821    0.01563
  3 Pd    0.03024    0.01855    0.03023
  4 Pd   -0.02401   -0.02771    0.01790
  5 Au    0.03381    0.00783   -0.07377
  6 Pd   -0.00541   -0.01087    0.03501
  7 Au   -0.02136   -0.00029    0.01801
  8 Pd    0.00941    0.00904   -0.02544
  9 Pd   -0.05970    0.02764   -0.01693
 10 Au    0.02098    0.03346   -0.06121
 11 Pd    0.03110    0.01668   -0.09778
 12 Pd   -0.02703   -0.00905    0.04595
 13 Pd    0.02020    0.00100    0.03666
 14 Pd    0.01355   -0.00274    0.00150
 15 Au    0.03318   -0.02889    0.00889
 16 Pd    0.04568    0.03110   -0.03442
 17 Pd   -0.00318   -0.01880   -0.02298
 18 Pd   -0.01299    0.02181    0.02337
 19 Pd   -0.04295    0.02009    0.03378
 20 Pd   -0.02328    0.00992   -0.02912
 21 Pd    0.03421    0.00333    0.02451
 22 Pd   -0.01543    0.02149    0.01244
 23 Au   -0.02848    0.03417   -0.00148
 24 Au   -0.00025   -0.01208    0.00159
 25 Au    0.01184    0.01164   -0.00053
 26 Pd   -0.02383    0.02630    0.01520
 27 Pd   -0.02341   -0.01482    0.02907
 28 Pd    0.02117    0.02655   -0.01636
 29 Pd   -0.00380   -0.03510    0.00688
 30 Pd    0.01906   -0.00016    0.00287
 31 Pd    0.01560   -0.00285    0.02147
 32 Pd   -0.02986    0.00169   -0.00736
 33 Pd   -0.01900    0.04477    0.00337
 34 Pd   -0.04232   -0.01634   -0.07370
 35 Au   -0.03858   -0.01280   -0.04524
 36 Pd    0.05071   -0.02214    0.01112
 37 Pd    0.03633   -0.02638    0.04718
 38 Pd    0.03026   -0.02791    0.00885
 39 Au   -0.00515    0.00324    0.01034
 40 Pd   -0.03786   -0.03953   -0.01888
 41 Pd    0.01869    0.01551   -0.07230
 42 Pd    0.01792   -0.01776    0.03843
 43 Pd   -0.00892    0.02064    0.01468
 44 Pd    0.04012   -0.04213    0.05030
 45 Pd    0.01700   -0.02481    0.00552
 46 Au   -0.02510    0.02148   -0.00434
 47 Pd   -0.04866    0.01865    0.02055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.350337   -0.055085    9.941873    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105650    2.187569   10.058444    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587226    4.046849   10.848038    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.756080    1.819500   10.829601    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275746    3.708134   11.526347    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.440405    1.468672   11.446743    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969974    3.323762   12.476410    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.185154    1.108666   12.469046    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.667821    2.925082   13.271887    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.928791    0.727312   13.283214    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369010    2.554146   14.089362    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578699    0.354171   14.091139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104671    2.202548   14.959411    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266618   -0.024521   14.949730    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802107    1.833377   15.734422    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.572503    4.048229   15.762572    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503779    1.418121   16.560439    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325208    3.645672   16.590842    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192897    1.083422   17.457545    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011150    3.281475   17.451594    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904350    0.738274   18.177976    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664941    2.928285   18.194664    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546437    0.359423   18.916498    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.335135    2.565611   19.022614    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865398    4.378447    9.992200    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674679    6.584790    9.996071    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.213807    8.411302   10.829775    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403755    6.218504   10.837760    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831886    8.060137   11.589241    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060456    5.887350   11.557696    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530873    7.703714   12.475804    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740745    5.511550   12.482062    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290405    7.324771   13.271444    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.470061    5.149311   13.267348    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.001519    6.967170   14.084196    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.182340    4.782299   14.085038    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657475    6.609290   14.933328    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874768    4.403483   14.938491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363742    6.237252   15.747637    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.181317    8.422242   15.737569    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.118145    5.839187   16.555808    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909385    8.040545   16.528816    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772967    5.501311   17.478253    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571505    7.677340   17.464546    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465363    5.159850   18.207893    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262903    7.337557   18.183426    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180140    4.804880   19.027727    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958616    7.012247   18.917064    ( 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 01:48:00  -138.220606  -2.64
iter:   2 01:49:37  -138.119171  -2.99  -2.55
iter:   3 01:51:04  -138.060268c -3.70  -2.77
iter:   4 01:52:31  -137.989102c -4.17  -2.73
iter:   5 01:53:58  -137.978338c -4.76  -3.15
iter:   6 01:55:26  -137.976142c -4.85  -3.36
iter:   7 01:57:01  -137.975230c -5.10  -3.47
iter:   8 01:58:30  -137.974920c -5.37  -3.59
iter:   9 01:59:57  -137.974926c -5.61  -3.72
iter:  10 02:01:23  -137.975734c -5.69  -3.85
iter:  11 02:02:49  -137.974655c -6.13  -3.87
iter:  12 02:04:18  -137.975190c -6.36  -3.90
iter:  13 02:05:53  -137.975007c -6.41  -4.05c
iter:  14 02:07:21  -137.974882c -6.47  -4.21c
iter:  15 02:08:48  -137.974780c -6.69  -4.41c
iter:  16 02:10:14  -137.974873c -7.16  -4.51c
iter:  17 02:11:30  -137.974653c -7.28  -4.52c
iter:  18 02:12:57  -137.974813c -7.57c -4.50c

Converged after 18 iterations.

Dipole moment: (-152.057207, 3.340781, 0.032230) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.142262
Potential:      +41.815925
External:        +0.000000
XC:             +68.829599
Entropy (-ST):   -2.544161
Local:           -3.205994
--------------------------
Free energy:   -139.246893
Extrapolated:  -137.974813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.47124    1.52937
  0   355     -0.45566    1.47100
  0   356     -0.43366    1.38111
  0   357     -0.39759    1.21749

  1   354     -0.40455    1.25038
  1   355     -0.38948    1.17853
  1   356     -0.38562    1.15978
  1   357     -0.35986    1.03236


Fermi level: -0.35338

No gap

Forces in eV/Ang:
  0 Au    0.00960    0.00300   -0.01922
  1 Pd   -0.01535   -0.00330   -0.01607
  2 Pd   -0.00284   -0.01119   -0.00352
  3 Pd    0.03028    0.01141    0.01703
  4 Pd   -0.01633   -0.01528    0.01594
  5 Au    0.02543    0.00456   -0.03881
  6 Pd    0.00229   -0.02715    0.01710
  7 Au    0.02128   -0.00977    0.00688
  8 Pd    0.00884    0.00619   -0.00640
  9 Pd   -0.03984    0.01845   -0.00301
 10 Au   -0.00657    0.02058   -0.01493
 11 Pd    0.00805   -0.00198   -0.04969
 12 Pd   -0.01158   -0.00134    0.02423
 13 Pd    0.00719   -0.00208    0.01882
 14 Pd    0.00643   -0.00552   -0.00287
 15 Au    0.02965   -0.01963    0.00926
 16 Pd    0.01112    0.01408   -0.03500
 17 Pd   -0.01708   -0.00482   -0.03064
 18 Pd   -0.01597    0.00800    0.01321
 19 Pd   -0.02242    0.01648    0.01630
 20 Pd   -0.01010    0.01539   -0.01404
 21 Pd   -0.00346   -0.00233    0.01045
 22 Pd   -0.00815    0.01728    0.01589
 23 Au    0.00825    0.00565    0.01381
 24 Au   -0.00666   -0.00836    0.00884
 25 Au    0.00510    0.01219   -0.00377
 26 Pd    0.00230    0.00810    0.02283
 27 Pd   -0.00968   -0.03227    0.01989
 28 Pd    0.00880    0.01768   -0.00528
 29 Pd   -0.00821   -0.01769    0.01679
 30 Pd    0.02375   -0.02027    0.00337
 31 Pd    0.01697   -0.00029    0.01485
 32 Pd   -0.02630    0.00493   -0.00402
 33 Pd   -0.02178    0.02995   -0.00028
 34 Pd   -0.01538   -0.00808   -0.03533
 35 Au    0.01355   -0.00519   -0.00969
 36 Pd    0.01951   -0.00051   -0.00479
 37 Pd    0.00120   -0.01200    0.01937
 38 Pd    0.01795   -0.01245    0.02611
 39 Au    0.00108   -0.00356    0.00369
 40 Pd   -0.00999   -0.00153   -0.02280
 41 Pd    0.00492    0.00781   -0.03188
 42 Pd    0.00035    0.00568    0.00338
 43 Pd   -0.00279    0.00586   -0.01142
 44 Pd    0.01319   -0.00537    0.01931
 45 Pd   -0.00371    0.00100    0.00340
 46 Au   -0.01041   -0.00403    0.00776
 47 Pd   -0.01727    0.00406    0.01774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.358072   -0.058834    9.937483    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104625    2.185206   10.059241    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584829    4.046726   10.849283    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758180    1.821447   10.832570    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272794    3.705882   11.523829    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445883    1.468193   11.429398    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968897    3.322041   12.481385    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.184099    1.108076   12.471298    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.669963    2.925678   13.270491    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922781    0.730077   13.283656    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367699    2.557469   14.082459    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581185    0.355427   14.079175    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.102915    2.202409   14.966450    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268087   -0.025135   14.955055    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804776    1.832343   15.734145    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.578151    4.044923   15.765288    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508241    1.420034   16.554070    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324542    3.643451   16.588033    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191102    1.084307   17.465315    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008822    3.283625   17.459963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902290    0.740980   18.174014    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664513    2.928221   18.197009    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542200    0.362080   18.914254    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.332279    2.568397   19.024627    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864863    4.376266    9.993616    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.676357    6.585904    9.996425    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.214568    8.412240   10.833324    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.402104    6.214224   10.841504    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832869    8.062542   11.584580    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059211    5.884674   11.555141    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532738    7.704234   12.475105    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741323    5.512296   12.484515    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286641    7.326145   13.271107    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.466114    5.154029   13.268493    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.998765    6.965775   14.076757    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.182129    4.781128   14.081365    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661055    6.608376   14.935519    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876106    4.401793   14.944846    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366722    6.234074   15.752096    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.182072    8.420650   15.738034    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.117667    5.836458   16.551108    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911906    8.040343   16.519185    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774133    5.501606   17.486294    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571649    7.677280   17.469354    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467706    5.158786   18.213367    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.261913    7.337475   18.183472    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.177321    4.807231   19.029500    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.953560    7.016755   18.914835    ( 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 02:14:39  -138.063330  -3.10
iter:   2 02:15:44  -139.106167  -3.11  -2.77
iter:   3 02:16:50  -138.000285  -3.44  -2.25
iter:   4 02:17:55  -137.981518  -4.41  -3.09
iter:   5 02:19:00  -137.980831c -5.12  -3.49
iter:   6 02:20:05  -137.980055c -5.31  -3.57
iter:   7 02:21:07  -137.979825c -5.53  -3.68
iter:   8 02:22:12  -137.979431c -5.89  -3.83
iter:   9 02:23:18  -137.982010c -5.88  -3.88
iter:  10 02:24:24  -137.979766c -6.01  -3.68
iter:  11 02:25:29  -137.979832c -6.46  -4.16c
iter:  12 02:26:35  -137.979814c -6.80  -4.25c
iter:  13 02:27:39  -137.979726c -6.77  -4.30c
iter:  14 02:29:03  -137.979657c -6.95  -4.50c
iter:  15 02:30:21  -137.979563c -7.33  -4.63c
iter:  16 02:31:38  -137.979773c -7.60c -4.65c

Converged after 16 iterations.

Dipole moment: (-151.781576, 3.696402, 0.030207) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.864414
Potential:      +42.407372
External:        +0.000000
XC:             +68.954845
Entropy (-ST):   -2.541329
Local:           -3.206912
--------------------------
Free energy:   -139.250437
Extrapolated:  -137.979773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.47326    1.52913
  0   355     -0.45842    1.47363
  0   356     -0.43581    1.38140
  0   357     -0.39991    1.21862

  1   354     -0.40720    1.25304
  1   355     -0.39170    1.17919
  1   356     -0.38774    1.15999
  1   357     -0.36223    1.03380


Fermi level: -0.35547

No gap

Forces in eV/Ang:
  0 Au   -0.00138   -0.00191   -0.01363
  1 Pd   -0.00471    0.00456   -0.00582
  2 Pd    0.00037   -0.00711   -0.01086
  3 Pd    0.01762    0.00279    0.00997
  4 Pd   -0.00163   -0.01051    0.02017
  5 Au    0.01282   -0.00216   -0.00991
  6 Pd    0.01198   -0.01599   -0.00049
  7 Au    0.00945   -0.00298    0.00343
  8 Pd   -0.00374    0.00202    0.00590
  9 Pd    0.00332    0.00471    0.01081
 10 Au    0.00341   -0.00528   -0.01054
 11 Pd   -0.00460   -0.00911   -0.01448
 12 Pd   -0.00490   -0.00409    0.01344
 13 Pd   -0.00306    0.00202   -0.00322
 14 Pd   -0.00101    0.00007   -0.01120
 15 Au   -0.01192    0.00740    0.00781
 16 Pd   -0.01243   -0.01245    0.00074
 17 Pd   -0.00153    0.00547   -0.00115
 18 Pd   -0.01101    0.00334    0.00148
 19 Pd   -0.01253    0.01406   -0.00022
 20 Pd   -0.00273    0.00477   -0.00317
 21 Pd   -0.00461    0.00318   -0.00062
 22 Pd    0.00109    0.00994   -0.00843
 23 Au    0.01326   -0.01059    0.00658
 24 Au   -0.00582    0.00082    0.01521
 25 Au   -0.00417    0.00372   -0.00407
 26 Pd    0.00426   -0.00118    0.01450
 27 Pd   -0.00268   -0.01170   -0.00053
 28 Pd    0.00591    0.00786    0.00568
 29 Pd   -0.00036   -0.00638    0.02145
 30 Pd    0.01036   -0.00819   -0.00144
 31 Pd    0.00206   -0.00331    0.00415
 32 Pd   -0.00857   -0.01137    0.01572
 33 Pd   -0.00140    0.00466    0.01430
 34 Pd    0.00471    0.00562   -0.01013
 35 Au    0.00769    0.00581    0.00118
 36 Pd   -0.00268    0.00165   -0.00619
 37 Pd    0.01151   -0.00321    0.00266
 38 Pd    0.00744    0.00014    0.00559
 39 Au   -0.00030   -0.00031   -0.00106
 40 Pd    0.00329    0.01062    0.00842
 41 Pd    0.00433    0.00597    0.00733
 42 Pd   -0.00313    0.01047   -0.02100
 43 Pd   -0.01291    0.00537   -0.01866
 44 Pd   -0.00754    0.00373    0.00816
 45 Pd   -0.00056    0.00711    0.01041
 46 Au    0.00167   -0.00641   -0.00177
 47 Pd   -0.00208   -0.00296   -0.00301

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    44.128    44.127   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    121.045   121.045   1.1% |
Hamiltonian:                                35.027     0.102   0.0% |
 Atomic:                                    19.315    18.098   0.2% |
  XC Correction:                             1.218     1.218   0.0% |
 Calculate atomic Hamiltonians:              9.934     9.934   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 5.592     5.592   0.1% |
LCAO initialization:                       146.806     0.311   0.0% |
 LCAO eigensolver:                           8.814     0.003   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 3.066     3.066   0.0% |
  Orbital Layouts:                           0.446     0.446   0.0% |
  Potential matrix:                          5.182     5.182   0.0% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                             135.630   135.630   1.3% ||
 Set positions (LCAO WFS):                   2.051     1.082   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.683     0.683   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.056     0.056   0.0% |
PWDescriptor:                                0.788     0.788   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                               10323.881   802.387   7.5% |--|
 Davidson:                                8110.350  1420.829  13.3% |----|
  Apply H:                                 872.736   857.873   8.0% |--|
   HMM T:                                   14.863    14.863   0.1% |
  Subspace diag:                          1461.334     0.038   0.0% |
   calc_h_matrix:                         1105.024   242.579   2.3% ||
    Apply H:                               862.446   845.219   7.9% |--|
     HMM T:                                 17.227    17.227   0.2% |
   diagonalize:                             23.622    23.622   0.2% |
   rotate_psi:                             332.650   332.650   3.1% ||
  calc. matrices:                         3088.853  1361.858  12.7% |----|
   Apply H:                               1726.995  1697.047  15.8% |-----|
    HMM T:                                  29.948    29.948   0.3% |
  diagonalize:                             703.145   703.145   6.6% |--|
  rotate_psi:                              563.452   563.452   5.3% |-|
 Density:                                  862.685     0.007   0.0% |
  Atomic density matrices:                   2.130     2.130   0.0% |
  Mix:                                     277.347   277.347   2.6% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          583.091   583.084   5.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              522.155     2.234   0.0% |
  Atomic:                                  189.088   161.979   1.5% ||
   XC Correction:                           27.109    27.109   0.3% |
  Calculate atomic Hamiltonians:           217.750   217.750   2.0% ||
  Communicate:                               1.199     1.199   0.0% |
  Poisson:                                   1.254     1.254   0.0% |
  XC 3D grid:                              110.631   110.631   1.0% |
 Orthonormalize:                            26.303     0.003   0.0% |
  calc_s_matrix:                             4.253     4.253   0.0% |
  inverse-cholesky:                          0.625     0.625   0.0% |
  projections:                              14.783    14.783   0.1% |
  rotate_psi_s:                              6.639     6.639   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.627    46.627   0.4% |
-------------------------------------------------------------------
Total:                                             10718.346 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 02:32:00 2023
