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

User:   lacmarco@node030.cluster
Date:   Fri Mar 24 18:17:49 2023
Arch:   x86_64
Pid:    76255
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: -10381091.531122

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: 225.61 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 18:20:44  -181.300384
iter:   2 18:21:38  -168.830937  -1.25  -1.19
iter:   3 18:22:31  -169.559155  -1.55  -1.26
iter:   4 18:23:23  -182.634072  -1.07  -1.27
iter:   5 18:24:17  -157.304706  -0.75  -1.27
iter:   6 18:25:12  -148.888894  -1.54  -1.61
iter:   7 18:26:17  -141.717395  -1.78  -1.75
iter:   8 18:27:30  -139.833064  -1.98  -1.82
iter:   9 18:28:41  -139.694968  -2.22  -1.95
iter:  10 18:29:53  -139.418734  -2.86  -2.06
iter:  11 18:31:05  -139.168096  -3.11  -2.10
iter:  12 18:32:17  -138.891254  -2.93  -2.16
iter:  13 18:33:29  -138.823235c -2.81  -2.28
iter:  14 18:34:40  -138.791825c -3.36  -2.39
iter:  15 18:35:51  -138.732106c -3.65  -2.52
iter:  16 18:37:00  -138.694908c -3.54  -2.58
iter:  17 18:38:09  -138.691332c -4.10  -2.76
iter:  18 18:39:21  -138.698586c -4.29  -2.85
iter:  19 18:40:38  -138.690808c -4.20  -2.85
iter:  20 18:41:55  -138.681227c -4.55  -2.99
iter:  21 18:43:11  -138.679961c -5.04  -3.20
iter:  22 18:44:28  -138.678585c -5.39  -3.27
iter:  23 18:45:41  -138.678285c -5.20  -3.35
iter:  24 18:46:59  -138.678685c -5.31  -3.48
iter:  25 18:48:16  -138.679043c -5.72  -3.55
iter:  26 18:49:33  -138.677787c -5.97  -3.54
iter:  27 18:50:45  -138.677768c -5.81  -3.73
iter:  28 18:51:53  -138.677131c -6.00  -3.80
iter:  29 18:53:03  -138.677176c -6.41  -4.03c
iter:  30 18:54:04  -138.677085c -6.80  -4.10c
iter:  31 18:55:06  -138.677161c -6.82  -4.21c
iter:  32 18:56:04  -138.676996c -6.82  -4.13c
iter:  33 18:57:06  -138.677028c -7.36  -4.39c
iter:  34 18:58:08  -138.676998c -7.47c -4.49c

Converged after 34 iterations.

Dipole moment: (-157.206139, 0.208657, 0.075585) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.468125
Potential:      +33.789351
External:        +0.000000
XC:             +72.732942
Entropy (-ST):   -2.649497
Local:           -3.406417
--------------------------
Free energy:   -140.001746
Extrapolated:  -138.676998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44905    1.51856
  0   358     -0.42649    1.43140
  0   359     -0.39939    1.31499
  0   360     -0.34554    1.05679

  1   357     -0.37660    1.20901
  1   358     -0.36693    1.16233
  1   359     -0.34272    1.04274
  1   360     -0.32062    0.93234


Fermi level: -0.33417

No gap

Forces in eV/Ang:
  0 Au   -0.28586   -0.09465   -0.11393
  1 Au   -0.06129    0.18064   -0.15108
  2 Pd    0.13248    0.00166    0.20805
  3 Pd    0.27713   -0.06709    0.17012
  4 Pd   -0.19531    0.17567   -0.10460
  5 Pd   -0.17409    0.09003   -0.11260
  6 Pd   -0.05144    0.09342   -0.05441
  7 Pd   -0.25152    0.07473    0.18367
  8 Pd    0.18043   -0.13294   -0.06914
  9 Pd    0.25530   -0.09194    0.07987
 10 Pd   -0.16838    0.03780    0.03112
 11 Pd   -0.00334    0.00326    0.08788
 12 Au   -0.14888   -0.18279   -0.02104
 13 Pd   -0.12347   -0.13425   -0.08298
 14 Pd    0.09415   -0.20240   -0.11643
 15 Pd    0.10825    0.03840   -0.33318
 16 Pd    0.25571   -0.09354   -0.23383
 17 Pd    0.09241   -0.09234    0.02941
 18 Pd   -0.02114    0.04564    0.27930
 19 Pd   -0.09574   -0.00385    0.45749
 20 Pd   -0.12871   -0.00442   -0.07838
 21 Au   -0.27355    0.15508    0.35573
 22 Au    0.04315   -0.17358    0.07156
 23 Pd    0.14393   -0.01604   -0.32240
 24 Au    0.08182    0.10409   -0.06288
 25 Pd    0.03876   -0.00432    0.36661
 26 Au    0.40792   -0.31918   -0.25109
 27 Pd   -0.06084   -0.23792    0.16469
 28 Pd    0.07256    0.00810   -0.12430
 29 Pd   -0.10154    0.03740   -0.09590
 30 Pd   -0.16378   -0.06315    0.12539
 31 Pd    0.08343    0.19049   -0.05978
 32 Pd    0.00591   -0.14897    0.20373
 33 Pd    0.06604   -0.03737    0.00830
 34 Pd   -0.04238    0.15057    0.04998
 35 Pd   -0.23457    0.17502   -0.02700
 36 Pd    0.08745    0.14810   -0.08610
 37 Au    0.12642    0.19600   -0.04045
 38 Pd   -0.06532    0.04894   -0.37864
 39 Pd    0.07321   -0.04137   -0.17221
 40 Pd    0.11014   -0.04229    0.03281
 41 Pd    0.02584   -0.14918   -0.11764
 42 Pd   -0.10230    0.14192    0.26362
 43 Pd   -0.06019    0.04790    0.09426
 44 Au   -0.08379    0.06514    0.38228
 45 Au    0.03501    0.20964    0.35943
 46 Pd    0.08208   -0.06153   -0.38941
 47 Pd    0.01154   -0.01978   -0.38238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.252300   -0.009465    9.988607    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.069943    2.216709    9.984892    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601355    4.031015   10.840191    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820634    1.825495   10.836399    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261355    3.681976   11.628313    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468291    1.474766   11.627513    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968521    3.307310   12.452719    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153327    1.106796   12.476527    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708556    2.918232   13.270633    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920858    0.723688   13.285534    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366455    2.568866   14.100045    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587773    0.366767   14.105721    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.061184    2.180366   14.914215    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268539   -0.013425   14.908022    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802335    1.811964   15.724063    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598931    4.034689   15.702388    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511271    1.456409   16.531710    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290127    3.655174   16.558034    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176365    1.103887   17.402409    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964091    3.297583   17.420228    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882457    0.732439   18.186029    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663159    2.947035   18.229439    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.592421    0.349083   19.020409    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397686    2.563482   18.981013    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879440    4.407699    9.993712    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670320    6.595503   10.036661    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.219271    8.396221   10.794277    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377209    6.205702   10.835856    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878514    8.062509   11.626343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065918    5.866793   11.629183    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547659    7.688943   12.470699    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777195    5.515661   12.452182    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281477    7.313920   13.297919    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492304    5.126435   13.278377    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969427    6.977433   14.101931    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155022    4.781233   14.094233    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675189    6.610745   14.907710    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.883900    4.416890   14.912275    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376761    6.234388   15.697843    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185800    8.424002   15.718485    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087086    5.858824   16.558374    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873842    8.046781   16.543329    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.758621    5.510805   17.400842    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.558019    7.700048   17.383905    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.477321    5.136686   18.232095    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.284387    7.349781   18.229809    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.186687    4.757578   18.974312    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974819    6.960398   18.975015    ( 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 18:59:52  -141.966323  -1.62
iter:   2 19:00:56  -149.886272  -1.84  -1.99
iter:   3 19:02:00  -139.721334  -2.20  -1.75
iter:   4 19:03:04  -139.178009  -3.04  -2.27
iter:   5 19:04:08  -139.104574  -3.28  -2.48
iter:   6 19:05:09  -138.946522c -3.67  -2.51
iter:   7 19:06:12  -138.920510c -3.82  -2.76
iter:   8 19:07:16  -138.923102c -3.91  -2.86
iter:   9 19:08:19  -138.906102c -4.17  -2.91
iter:  10 19:09:22  -138.902858c -4.78  -3.10
iter:  11 19:10:26  -138.902167c -4.83  -3.18
iter:  12 19:11:31  -138.902034c -4.96  -3.27
iter:  13 19:12:36  -138.901736c -5.08  -3.32
iter:  14 19:13:42  -138.901767c -5.41  -3.50
iter:  15 19:14:48  -138.901593c -5.49  -3.64
iter:  16 19:15:53  -138.901253c -5.74  -3.69
iter:  17 19:16:59  -138.900713c -5.83  -3.78
iter:  18 19:18:05  -138.900523c -6.05  -3.88
iter:  19 19:19:11  -138.900472c -6.25  -3.93
iter:  20 19:20:15  -138.900233c -6.44  -3.95
iter:  21 19:21:17  -138.900150c -6.87  -4.16c
iter:  22 19:22:19  -138.900158c -6.79  -4.23c
iter:  23 19:23:21  -138.900113c -7.05  -4.27c
iter:  24 19:24:49  -138.900144c -7.10  -4.43c
iter:  25 19:26:21  -138.900185c -7.42c -4.49c

Converged after 25 iterations.

Dipole moment: (-159.219819, 1.362963, 0.066806) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -250.156172
Potential:      +42.246670
External:        +0.000000
XC:             +73.766889
Entropy (-ST):   -2.645541
Local:           -3.434802
--------------------------
Free energy:   -140.222956
Extrapolated:  -138.900185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44950    1.49590
  0   358     -0.42808    1.41093
  0   359     -0.40457    1.30879
  0   360     -0.35532    1.07282

  1   357     -0.38076    1.19751
  1   358     -0.36756    1.13334
  1   359     -0.34818    1.03723
  1   360     -0.32947    0.94377


Fermi level: -0.34073

No gap

Forces in eV/Ang:
  0 Au   -0.01019   -0.03327    0.09205
  1 Au   -0.01795   -0.04497    0.06827
  2 Pd    0.01057    0.00080    0.09557
  3 Pd    0.02574    0.00218    0.07280
  4 Pd   -0.03190    0.00747   -0.06315
  5 Pd   -0.00885   -0.01000   -0.08923
  6 Pd   -0.03520    0.03818    0.00246
  7 Pd   -0.04674   -0.04146   -0.13661
  8 Pd   -0.01842    0.00063   -0.00851
  9 Pd    0.00674   -0.01601   -0.09519
 10 Pd   -0.02008    0.01528   -0.03781
 11 Pd    0.03425   -0.01899   -0.01179
 12 Au    0.03225    0.04990    0.05352
 13 Pd   -0.01370   -0.05028    0.00559
 14 Pd    0.03192    0.05192    0.05717
 15 Pd    0.01574    0.02629    0.06828
 16 Pd    0.00232   -0.00184    0.00132
 17 Pd   -0.00168    0.04818   -0.06469
 18 Pd    0.04410   -0.04571    0.12693
 19 Pd    0.01711   -0.05337    0.13266
 20 Pd    0.00268    0.02568   -0.09349
 21 Au   -0.05542    0.01777    0.08098
 22 Au   -0.00503   -0.00452   -0.07810
 23 Pd    0.00677   -0.02604   -0.24595
 24 Au    0.09175    0.01762    0.01061
 25 Pd    0.04235   -0.02915    0.19527
 26 Au   -0.01603   -0.00189   -0.10812
 27 Pd   -0.03142   -0.00033    0.11038
 28 Pd    0.06951    0.00238   -0.06767
 29 Pd   -0.00304   -0.03846   -0.03056
 30 Pd   -0.00906    0.05700    0.03674
 31 Pd   -0.03723    0.02760    0.02888
 32 Pd    0.00311    0.08602   -0.09017
 33 Pd   -0.04760   -0.00756   -0.02513
 34 Pd    0.01585    0.00311   -0.04669
 35 Pd    0.01774   -0.03561    0.01480
 36 Pd    0.00853    0.02843    0.01874
 37 Au   -0.01699   -0.04830    0.02354
 38 Pd   -0.02659    0.01685    0.13091
 39 Pd   -0.04619   -0.05812    0.03047
 40 Pd   -0.05637   -0.02418   -0.07856
 41 Pd    0.05754   -0.01544   -0.04977
 42 Pd    0.06037   -0.00755    0.10659
 43 Pd    0.06363   -0.04081    0.05369
 44 Au   -0.04316    0.07691    0.07180
 45 Au   -0.08200    0.04413    0.08553
 46 Pd    0.02333    0.00167   -0.22744
 47 Pd   -0.00452    0.00864   -0.21697

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.246375   -0.014859    9.997281    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.066863    2.214551    9.990218    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604772    4.031135   10.854625    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.828199    1.824629   10.847589    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254443    3.685756   11.619322    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464379    1.475116   11.615394    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963624    3.313248   12.452097    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143776    1.103278   12.463895    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709443    2.916093   13.268505    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925879    0.720320   13.275933    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361347    2.571249   14.096221    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591650    0.364641   14.105829    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.062411    2.183056   14.920010    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264912   -0.021432   14.907283    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807566    1.814559   15.728691    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602539    4.038347   15.704686    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515790    1.454642   16.527972    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291471    3.659170   16.551095    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181077    1.099397   17.421630    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964463    3.291391   17.443071    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880623    0.735314   18.173990    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652245    2.951656   18.244655    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.592561    0.345677   19.012632    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400857    2.560226   18.947410    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.891336    4.411453    9.993885    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675828    6.592084   10.065180    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.224216    8.390694   10.777686    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372589    6.201706   10.851270    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.887702    8.062917   11.616505    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063879    5.862999   11.624079    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543894    7.694437   12.477003    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774307    5.522000   12.454504    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281933    7.321319   13.290954    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487937    5.124945   13.275630    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970542    6.980295   14.097401    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153158    4.780055   14.095484    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677624    6.616473   14.908429    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884052    4.414604   14.914306    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372621    6.237137   15.706576    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181714    8.416641   15.719119    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082446    5.855344   16.549899    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880879    8.042526   16.535658    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763851    5.512298   17.417467    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564324    7.696159   17.391637    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.470971    5.146600   18.246698    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.275554    7.358335   18.245609    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.190731    4.756746   18.941718    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974493    6.961061   18.943741    ( 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 19:28:22  -139.348579  -2.33
iter:   2 19:29:25  -140.757615  -2.64  -2.47
iter:   3 19:30:31  -139.118943  -2.98  -2.14
iter:   4 19:31:37  -138.968145  -3.76  -2.64
iter:   5 19:32:42  -138.960189c -4.23  -3.05
iter:   6 19:33:49  -138.956744c -4.31  -3.15
iter:   7 19:34:53  -138.955152c -4.65  -3.29
iter:   8 19:36:01  -138.954830c -5.06  -3.40
iter:   9 19:37:06  -138.954547c -5.23  -3.50
iter:  10 19:38:05  -138.956762c -5.28  -3.62
iter:  11 19:38:57  -138.954191c -5.56  -3.48
iter:  12 19:39:50  -138.954087c -5.80  -3.77
iter:  13 19:40:43  -138.954022c -6.04  -3.89
iter:  14 19:41:38  -138.954067c -6.25  -4.01c
iter:  15 19:42:32  -138.953927c -6.23  -4.10c
iter:  16 19:43:27  -138.953935c -6.46  -4.30c
iter:  17 19:44:21  -138.953898c -6.85  -4.25c
iter:  18 19:45:16  -138.953849c -7.11  -4.28c
iter:  19 19:46:10  -138.953824c -7.16  -4.48c
iter:  20 19:47:04  -138.953828c -7.30  -4.58c
iter:  21 19:47:57  -138.953820c -7.72c -4.69c

Converged after 21 iterations.

Dipole moment: (-157.724918, 2.036241, 0.059710) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -249.766761
Potential:      +41.887258
External:        +0.000000
XC:             +73.645702
Entropy (-ST):   -2.636274
Local:           -3.401882
--------------------------
Free energy:   -140.271957
Extrapolated:  -138.953820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45278    1.49090
  0   358     -0.43132    1.40529
  0   359     -0.40775    1.30238
  0   360     -0.36041    1.07526

  1   357     -0.38338    1.18801
  1   358     -0.36974    1.12148
  1   359     -0.35315    1.03910
  1   360     -0.33376    0.94221


Fermi level: -0.34533

No gap

Forces in eV/Ang:
  0 Au    0.01959   -0.03141    0.03050
  1 Au    0.02730   -0.02213    0.05020
  2 Pd   -0.01886   -0.01956    0.01750
  3 Pd   -0.04053    0.01538   -0.00566
  4 Pd    0.01683   -0.02749   -0.02592
  5 Pd    0.01243   -0.00478   -0.04910
  6 Pd   -0.02799   -0.00161    0.01429
  7 Pd    0.01661    0.01532   -0.01262
  8 Pd   -0.04655    0.01242    0.05776
  9 Pd   -0.04818    0.01322   -0.02167
 10 Pd    0.03363   -0.01853   -0.03677
 11 Pd   -0.00144    0.01876   -0.02504
 12 Au    0.01858   -0.03752    0.01429
 13 Pd    0.05101    0.04840    0.02560
 14 Pd    0.00798    0.03092    0.01501
 15 Pd   -0.01337    0.01691    0.09105
 16 Pd   -0.01569   -0.00052   -0.01465
 17 Pd   -0.02056    0.01293   -0.09533
 18 Pd    0.02865   -0.01711    0.02171
 19 Pd    0.02077   -0.02479    0.03077
 20 Pd    0.02993   -0.00766   -0.03728
 21 Au    0.02206    0.00229    0.05640
 22 Au   -0.01174    0.01900   -0.06866
 23 Pd   -0.02967    0.00571   -0.12033
 24 Au    0.04670   -0.03330    0.01201
 25 Pd    0.03683   -0.02725    0.05880
 26 Au   -0.01379    0.01006   -0.07859
 27 Pd    0.01234    0.03615    0.04353
 28 Pd   -0.00691    0.00712   -0.04682
 29 Pd    0.00792   -0.01302   -0.02348
 30 Pd    0.01250    0.04271    0.06102
 31 Pd   -0.05958   -0.02055    0.08869
 32 Pd    0.00741    0.04283   -0.03434
 33 Pd   -0.02113    0.03147    0.06857
 34 Pd    0.00204   -0.02032   -0.04106
 35 Pd   -0.00111   -0.00212   -0.02057
 36 Pd   -0.01846   -0.05038    0.04328
 37 Au    0.00584   -0.02322    0.06509
 38 Pd    0.00045   -0.00100    0.07386
 39 Pd   -0.02392   -0.00885    0.00434
 40 Pd   -0.01232    0.00398   -0.10515
 41 Pd    0.03406    0.00816   -0.06152
 42 Pd    0.02568   -0.03589    0.02118
 43 Pd    0.01994    0.00213    0.04603
 44 Au   -0.01725    0.00375    0.05830
 45 Au   -0.02887    0.00178    0.06758
 46 Pd   -0.01314    0.02484   -0.08482
 47 Pd   -0.02481    0.02169   -0.10588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.244275   -0.022714   10.004099    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.069313    2.212153    9.998455    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604482    4.028166   10.864871    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.827581    1.826004   10.852643    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252468    3.684704   11.610867    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463064    1.475423   11.602094    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956927    3.316178   12.453523    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140204    1.105093   12.459073    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704402    2.915860   13.275951    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922898    0.720168   13.269788    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362927    2.569658   14.089406    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592848    0.366783   14.102886    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064233    2.176389   14.924184    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270196   -0.018305   14.910127    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.811724    1.818261   15.731565    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602923    4.042731   15.716262    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517660    1.452947   16.521918    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289731    3.661733   16.534022    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187069    1.095527   17.435050    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966845    3.285188   17.461068    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883262    0.735160   18.162899    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.648782    2.955324   18.262725    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.591234    0.345574   18.999805    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398916    2.559725   18.912877    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.903867    4.408763    9.995169    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683994    6.586536   10.088724    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.228091    8.386927   10.756727    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372147    6.203385   10.865475    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.890817    8.064257   11.604295    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063307    5.859939   11.617550    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542750    7.702472   12.490100    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764843    5.523135   12.468507    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283312    7.329212   13.285096    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483697    5.128881   13.285309    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970845    6.979754   14.089849    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.149896    4.781068   14.092490    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676567    6.612324   14.914528    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886302    4.412146   14.924741    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370472    6.238511   15.717438    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177221    8.412086   15.718274    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079918    5.854224   16.530763    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889059    8.040676   16.522050    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768750    5.508743   17.429670    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569166    7.695518   17.402631    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.465063    5.151564   18.265103    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.268124    7.363955   18.265669    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.191047    4.759655   18.912383    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970644    6.964469   18.911708    ( 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 19:49:15  -139.090021  -2.40
iter:   2 19:50:09  -140.130514  -2.93  -2.72
iter:   3 19:51:12  -138.996074  -3.32  -2.23
iter:   4 19:52:22  -138.990608  -4.05  -3.11
iter:   5 19:53:34  -138.988331c -4.39  -3.21
iter:   6 19:54:45  -138.987908c -4.55  -3.29
iter:   7 19:55:57  -138.987332c -4.85  -3.40
iter:   8 19:57:09  -138.988226c -5.07  -3.53
iter:   9 19:58:20  -138.988249c -5.31  -3.54
iter:  10 19:59:31  -138.986576c -5.41  -3.56
iter:  11 20:00:43  -138.986361c -5.62  -3.84
iter:  12 20:01:54  -138.986209c -5.96  -3.94
iter:  13 20:03:04  -138.986132c -6.14  -4.04c
iter:  14 20:04:14  -138.986096c -6.41  -4.13c
iter:  15 20:05:30  -138.986154c -6.32  -4.21c
iter:  16 20:06:42  -138.986017c -6.73  -4.09c
iter:  17 20:07:53  -138.986029c -7.02  -4.41c
iter:  18 20:09:06  -138.986032c -7.21  -4.50c
iter:  19 20:10:17  -138.986067c -7.27  -4.56c
iter:  20 20:11:28  -138.986092c -7.44c -4.67c

Converged after 20 iterations.

Dipole moment: (-156.324559, 2.330260, 0.055122) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -248.655476
Potential:      +40.907359
External:        +0.000000
XC:             +73.456127
Entropy (-ST):   -2.626602
Local:           -3.380801
--------------------------
Free energy:   -140.299393
Extrapolated:  -138.986092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45646    1.48503
  0   358     -0.43732    1.40853
  0   359     -0.41064    1.29175
  0   360     -0.36575    1.07588

  1   357     -0.38752    1.18278
  1   358     -0.37378    1.11564
  1   359     -0.35777    1.03608
  1   360     -0.33823    0.93848


Fermi level: -0.35055

No gap

Forces in eV/Ang:
  0 Au    0.03695   -0.01275    0.00109
  1 Au    0.03011   -0.01839    0.00921
  2 Pd   -0.01407   -0.00772    0.02315
  3 Pd   -0.04204    0.00639   -0.02207
  4 Pd    0.00734   -0.01031    0.00779
  5 Pd    0.00399    0.00004   -0.00620
  6 Pd   -0.00527   -0.00230    0.03711
  7 Pd    0.03842    0.00968    0.00934
  8 Pd   -0.01759    0.01650    0.04198
  9 Pd   -0.03773    0.00214   -0.00838
 10 Pd    0.00325   -0.00155   -0.03701
 11 Pd   -0.01439    0.01215   -0.03901
 12 Au    0.03383    0.00460    0.00722
 13 Pd    0.01405    0.01384    0.03969
 14 Pd   -0.00212    0.00155    0.01174
 15 Pd   -0.00130   -0.01871    0.07448
 16 Pd   -0.02064   -0.00148   -0.04320
 17 Pd   -0.00545   -0.00831   -0.06966
 18 Pd    0.01250    0.00295   -0.03580
 19 Pd    0.00831   -0.00235   -0.04274
 20 Pd    0.03185   -0.02234   -0.00943
 21 Au    0.02959   -0.01560    0.02087
 22 Au   -0.01341    0.01869   -0.04599
 23 Pd   -0.02310    0.02380   -0.01309
 24 Au    0.01224   -0.03085    0.02821
 25 Pd    0.01991   -0.02851    0.00764
 26 Au   -0.00791    0.01045   -0.02909
 27 Pd    0.02196    0.02079    0.01735
 28 Pd   -0.03403    0.00773   -0.01164
 29 Pd    0.01158    0.00518   -0.02477
 30 Pd    0.00079    0.01059    0.04618
 31 Pd   -0.02196   -0.03140    0.04458
 32 Pd    0.00822    0.01253    0.00105
 33 Pd   -0.00800    0.01307    0.05168
 34 Pd   -0.00828    0.00040   -0.03802
 35 Pd    0.00594    0.00032   -0.05194
 36 Pd    0.00413   -0.00885    0.05241
 37 Au   -0.03086   -0.03817    0.05204
 38 Pd    0.00610    0.01955    0.04547
 39 Pd    0.01837   -0.01093    0.01369
 40 Pd    0.00237    0.02847   -0.05800
 41 Pd    0.00712    0.01087   -0.05553
 42 Pd   -0.00772   -0.01935   -0.01028
 43 Pd   -0.00255    0.01176    0.01441
 44 Au    0.00872   -0.00755    0.03034
 45 Au    0.00128   -0.01867    0.01513
 46 Pd   -0.03183    0.03029   -0.01429
 47 Pd   -0.02223    0.01598   -0.03490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.247306   -0.028354   10.007621    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.073899    2.208754   10.002907    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603287    4.026111   10.874877    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823229    1.827032   10.853426    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251094    3.684055   11.607480    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462008    1.475863   11.594482    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953007    3.318119   12.459353    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142434    1.106691   12.457219    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700896    2.917506   13.284026    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917942    0.719535   13.265075    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362429    2.569501   14.081047    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591728    0.368904   14.096310    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.069741    2.175019   14.927583    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272891   -0.017154   14.916673    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813934    1.819493   15.734752    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603849    4.042004   15.730594    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516699    1.451587   16.512050    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288904    3.661710   16.516960    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191624    1.094099   17.438115    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968618    3.281769   17.465686    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888200    0.732222   18.155584    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.649371    2.955392   18.275355    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588937    0.347232   18.987625    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395827    2.562555   18.893078    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.912034    4.404249    9.999719    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690676    6.579831   10.103530    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.230231    8.385369   10.742021    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374319    6.205599   10.875848    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.888505    8.065948   11.596574    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064212    5.859203   11.610522    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541314    7.707373   12.502715    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758320    5.520448   12.479836    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285093    7.334466   13.282788    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480565    5.131681   13.295666    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969750    6.980650   14.081037    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148750    4.781736   14.083784    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677603    6.611240   14.924274    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882676    4.405724   14.936133    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369774    6.242589   15.728185    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178122    8.407518   15.719707    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078975    5.857457   16.514579    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894035    8.040521   16.507617    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769728    5.505416   17.435737    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571249    7.696537   17.409917    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.463153    5.153981   18.279250    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.264507    7.365054   18.278146    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.187283    4.764832   18.893965    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966046    6.968013   18.889586    ( 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 20:13:30  -139.160969  -2.60
iter:   2 20:14:43  -140.569517  -2.86  -2.63
iter:   3 20:15:55  -139.028747  -3.22  -2.16
iter:   4 20:17:07  -139.006856  -4.19  -2.97
iter:   5 20:18:20  -139.002070c -4.59  -3.18
iter:   6 20:19:30  -139.000738c -4.81  -3.31
iter:   7 20:20:40  -139.000603c -4.95  -3.43
iter:   8 20:21:51  -139.000812c -5.18  -3.58
iter:   9 20:22:55  -139.000531c -5.55  -3.70
iter:  10 20:23:54  -139.001041c -5.56  -3.79
iter:  11 20:24:52  -138.999886c -5.74  -3.68
iter:  12 20:25:55  -138.999707c -6.19  -4.02c
iter:  13 20:26:58  -138.999597c -6.37  -4.13c
iter:  14 20:28:01  -138.999571c -6.51  -4.26c
iter:  15 20:28:57  -138.999597c -6.67  -4.38c
iter:  16 20:29:57  -138.999652c -7.02  -4.43c
iter:  17 20:30:53  -138.999658c -7.33  -4.45c
iter:  18 20:31:56  -138.999689c -7.49c -4.50c

Converged after 18 iterations.

Dipole moment: (-155.758257, 2.556066, 0.052652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -247.339066
Potential:      +39.786623
External:        +0.000000
XC:             +73.224464
Entropy (-ST):   -2.620809
Local:           -3.361304
--------------------------
Free energy:   -140.310093
Extrapolated:  -138.999689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45928    1.48326
  0   358     -0.44280    1.41762
  0   359     -0.41138    1.28002
  0   360     -0.36915    1.07641

  1   357     -0.39071    1.18229
  1   358     -0.37656    1.11313
  1   359     -0.36005    1.03103
  1   360     -0.34083    0.93506


Fermi level: -0.35384

No gap

Forces in eV/Ang:
  0 Au    0.02386   -0.00671    0.00068
  1 Au    0.01556    0.00059   -0.00894
  2 Pd    0.00200    0.00160    0.01957
  3 Pd   -0.01162   -0.00044   -0.00486
  4 Pd    0.00809   -0.00243    0.01150
  5 Pd   -0.00005   -0.00670    0.01373
  6 Pd    0.01348   -0.00730    0.01249
  7 Pd    0.02285   -0.00224    0.02948
  8 Pd   -0.00875    0.00369    0.01811
  9 Pd   -0.01047    0.00697    0.00833
 10 Pd    0.00358   -0.00482   -0.01809
 11 Pd   -0.02309    0.00632   -0.03303
 12 Au   -0.00321   -0.01817   -0.01572
 13 Pd    0.00784    0.01490    0.00899
 14 Pd    0.00378   -0.02350   -0.00375
 15 Pd   -0.00492   -0.01588    0.02631
 16 Pd   -0.01042    0.00295   -0.02843
 17 Pd    0.00524   -0.00039   -0.01137
 18 Pd   -0.00355    0.01179   -0.05101
 19 Pd   -0.00494    0.01385   -0.04156
 20 Pd    0.00528   -0.01009    0.00931
 21 Au    0.00628   -0.00834   -0.00619
 22 Au   -0.00518    0.00812   -0.02081
 23 Pd    0.00125    0.01810    0.03185
 24 Au   -0.01215   -0.01695    0.02572
 25 Pd    0.00642   -0.01131   -0.01178
 26 Au   -0.00311   -0.00116    0.00601
 27 Pd    0.01111   -0.00027    0.00395
 28 Pd   -0.01748   -0.00466    0.00708
 29 Pd    0.01137    0.01171   -0.02090
 30 Pd   -0.00270   -0.01599   -0.00089
 31 Pd    0.00958   -0.00982    0.02353
 32 Pd   -0.00359   -0.00830    0.02309
 33 Pd    0.00028    0.00810    0.03264
 34 Pd    0.00716   -0.00545   -0.02147
 35 Pd   -0.00295    0.01547   -0.03435
 36 Pd   -0.00591   -0.01795    0.01787
 37 Au    0.00628    0.01288    0.00831
 38 Pd    0.01351   -0.00196    0.00554
 39 Pd    0.02425    0.01151    0.00079
 40 Pd   -0.00386    0.01497   -0.00210
 41 Pd   -0.00824    0.00814   -0.02007
 42 Pd   -0.01412   -0.00385   -0.01955
 43 Pd   -0.01650    0.00969    0.00177
 44 Au   -0.00022   -0.00539   -0.00184
 45 Au    0.00571   -0.00028   -0.01796
 46 Pd   -0.01412    0.00895    0.01184
 47 Pd   -0.00471    0.00201    0.02052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.250380   -0.029458   10.008335    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075893    2.208251   10.002550    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603350    4.026177   10.877861    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821505    1.827105   10.853033    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251925    3.683645   11.608435    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462046    1.475047   11.595326    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954177    3.317511   12.461215    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145179    1.106306   12.459643    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699529    2.918157   13.286533    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916277    0.720253   13.265248    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362801    2.569027   14.078342    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589248    0.369641   14.092114    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070062    2.173415   14.926312    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273906   -0.015600   14.918221    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814505    1.817349   15.734884    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603359    4.040213   15.734963    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515252    1.451898   16.508464    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289359    3.661896   16.514362    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191698    1.095110   17.432864    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968329    3.282894   17.461382    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889243    0.731000   18.155883    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.650157    2.954369   18.275417    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588156    0.348376   18.984225    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395660    2.564668   18.894816    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.911458    4.402077   10.002961    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691911    6.578040   10.103530    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.229593    8.385440   10.741626    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375630    6.205910   10.877183    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.886590    8.065555   11.596765    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065605    5.860283   11.607747    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541020    7.706170   12.503447    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758786    5.519100   12.483224    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284829    7.334324   13.284679    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480166    5.132715   13.299765    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970537    6.980029   14.077888    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148663    4.783162   14.079478    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677028    6.609275   14.927045    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882848    4.406288   14.937898    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371170    6.242712   15.730318    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180666    8.408275   15.720194    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078198    5.859303   16.513040    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893610    8.041486   16.504403    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768516    5.504647   17.434105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569847    7.697476   17.410644    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.462972    5.153769   18.279841    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.264602    7.365022   18.276892    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.185465    4.766229   18.893670    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965204    6.968508   18.890026    ( 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 20:33:55  -139.032810  -3.64
iter:   2 20:34:59  -139.134439  -3.75  -3.00
iter:   3 20:36:06  -139.045441c -4.02  -2.69
iter:   4 20:37:12  -139.002473c -4.77  -2.92
iter:   5 20:38:17  -139.002004c -5.69  -3.64
iter:   6 20:39:24  -139.001950c -5.77  -3.77
iter:   7 20:40:30  -139.002071c -5.92  -3.93
iter:   8 20:41:38  -139.002146c -6.29  -4.08c
iter:   9 20:42:46  -139.002214c -6.57  -4.17c
iter:  10 20:43:54  -139.002057c -6.69  -4.06c
iter:  11 20:45:02  -139.001913c -6.74  -4.28c
iter:  12 20:46:10  -139.001879c -7.13  -4.51c
iter:  13 20:47:18  -139.001872c -7.43c -4.61c

Converged after 13 iterations.

Dipole moment: (-155.881075, 2.512733, 0.052022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -246.742084
Potential:      +39.273850
External:        +0.000000
XC:             +73.144172
Entropy (-ST):   -2.621569
Local:           -3.367026
--------------------------
Free energy:   -140.312656
Extrapolated:  -139.001872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.46027    1.48597
  0   358     -0.44382    1.42067
  0   359     -0.41106    1.27725
  0   360     -0.36959    1.07722

  1   357     -0.39119    1.18326
  1   358     -0.37714    1.11460
  1   359     -0.35995    1.02912
  1   360     -0.34097    0.93434


Fermi level: -0.35412

No gap

Forces in eV/Ang:
  0 Au    0.00742   -0.00235    0.01104
  1 Au   -0.00178   -0.00079   -0.00570
  2 Pd    0.00769   -0.00041    0.02313
  3 Pd    0.00871   -0.01007    0.00170
  4 Pd    0.00146   -0.00478    0.00401
  5 Pd    0.00329   -0.00542    0.00311
  6 Pd    0.00101   -0.00151    0.01649
  7 Pd    0.00230   -0.00595    0.00272
  8 Pd   -0.00109    0.00381    0.01162
  9 Pd   -0.00483   -0.00135   -0.00566
 10 Pd   -0.00061    0.00330   -0.00641
 11 Pd    0.00473   -0.00704   -0.01663
 12 Au   -0.00175    0.01232   -0.00858
 13 Pd   -0.01161   -0.01041   -0.00227
 14 Pd   -0.00473   -0.00013   -0.00249
 15 Pd    0.00429   -0.00567    0.01222
 16 Pd    0.00911    0.00692   -0.01478
 17 Pd    0.00362   -0.00187   -0.00862
 18 Pd   -0.00726    0.01126   -0.02193
 19 Pd   -0.00506    0.00477   -0.02172
 20 Pd   -0.01365    0.00562    0.00912
 21 Au   -0.00747    0.00660   -0.00038
 22 Au    0.00342    0.00298   -0.01030
 23 Pd    0.00988    0.00980    0.00015
 24 Au    0.00014    0.00068    0.01521
 25 Pd    0.00443   -0.01050    0.00813
 26 Au    0.00498   -0.00514    0.00784
 27 Pd    0.00452   -0.00903    0.01420
 28 Pd   -0.00361   -0.00519   -0.00471
 29 Pd    0.00295    0.00952   -0.01628
 30 Pd   -0.00131   -0.00678    0.00623
 31 Pd    0.01285    0.00071    0.00978
 32 Pd   -0.00527   -0.00276    0.01223
 33 Pd   -0.00061    0.00317    0.02209
 34 Pd    0.00061   -0.00602   -0.01117
 35 Pd    0.00586    0.00168   -0.00885
 36 Pd    0.01018    0.00681    0.01000
 37 Au   -0.00744   -0.00033    0.00005
 38 Pd   -0.00189   -0.00027    0.00343
 39 Pd    0.00905    0.00065   -0.00451
 40 Pd   -0.00167    0.00271   -0.00494
 41 Pd    0.00036   -0.00827   -0.01388
 42 Pd   -0.00776   -0.00052    0.00243
 43 Pd   -0.00197    0.00191    0.00547
 44 Au   -0.00696    0.00316   -0.00017
 45 Au   -0.00624    0.00802   -0.01097
 46 Pd   -0.00669    0.00180   -0.00604
 47 Pd   -0.00286   -0.00391    0.00397

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.388    36.388   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    128.035   128.035   1.4% ||
Hamiltonian:                                23.029     0.157   0.0% |
 Atomic:                                     4.736     3.561   0.0% |
  XC Correction:                             1.175     1.175   0.0% |
 Calculate atomic Hamiltonians:             11.949    11.949   0.1% |
 Communicate:                                0.055     0.055   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.089     0.089   0.0% |
 XC 3D grid:                                 6.041     6.041   0.1% |
LCAO initialization:                        89.313     0.173   0.0% |
 LCAO eigensolver:                           5.908     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.434     0.434   0.0% |
  Potential matrix:                          5.352     5.352   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              81.827    81.827   0.9% |
 Set positions (LCAO WFS):                   1.405     0.868   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.386     0.386   0.0% |
  ST tci:                                    0.120     0.120   0.0% |
  mktci:                                     0.030     0.030   0.0% |
PWDescriptor:                                0.655     0.655   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                8650.317   309.277   3.4% ||
 Davidson:                                7201.019  1233.197  13.7% |----|
  Apply H:                                 775.256   760.971   8.5% |--|
   HMM T:                                   14.285    14.285   0.2% |
  Subspace diag:                          1264.343     0.035   0.0% |
   calc_h_matrix:                          965.404   196.333   2.2% ||
    Apply H:                               769.071   753.734   8.4% |--|
     HMM T:                                 15.337    15.337   0.2% |
   diagonalize:                             29.223    29.223   0.3% |
   rotate_psi:                             269.681   269.681   3.0% ||
  calc. matrices:                         2704.815  1171.417  13.0% |----|
   Apply H:                               1533.398  1504.881  16.7% |------|
    HMM T:                                  28.516    28.516   0.3% |
  diagonalize:                             746.154   746.154   8.3% |--|
  rotate_psi:                              477.254   477.254   5.3% |-|
 Density:                                  733.164     0.007   0.0% |
  Atomic density matrices:                   2.107     2.107   0.0% |
  Mix:                                     278.535   278.535   3.1% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          452.408   452.402   5.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              372.623     2.022   0.0% |
  Atomic:                                   53.523    28.803   0.3% |
   XC Correction:                           24.720    24.720   0.3% |
  Calculate atomic Hamiltonians:           217.266   217.266   2.4% ||
  Communicate:                               0.829     0.829   0.0% |
  Poisson:                                   1.183     1.183   0.0% |
  XC 3D grid:                               97.800    97.800   1.1% |
 Orthonormalize:                            34.234     0.003   0.0% |
  calc_s_matrix:                             4.734     4.734   0.1% |
  inverse-cholesky:                          5.451     5.451   0.1% |
  projections:                              17.480    17.480   0.2% |
  rotate_psi_s:                              6.565     6.565   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      63.065    63.065   0.7% |
-------------------------------------------------------------------
Total:                                              8990.841 100.0%

Memory usage: 1.35 GiB
Date: Fri Mar 24 20:47:40 2023
