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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 09:01:29 2023
Arch:   x86_64
Pid:    49386
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -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: 224.56 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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 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 Au     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 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:05:09  -179.055499
iter:   2 09:06:28  -168.265196  -1.28  -1.20
iter:   3 09:07:43  -175.946869  -1.49  -1.26
iter:   4 09:08:59  -166.183502  -1.29  -1.24
iter:   5 09:10:15  -152.956457  -0.68  -1.31
iter:   6 09:11:32  -146.862975  -1.54  -1.65
iter:   7 09:12:48  -140.884242  -1.91  -1.77
iter:   8 09:14:04  -139.122063  -2.14  -1.83
iter:   9 09:15:20  -138.473374  -2.22  -1.93
iter:  10 09:16:36  -138.871237  -2.50  -2.06
iter:  11 09:17:52  -138.761485  -2.98  -2.12
iter:  12 09:19:07  -138.453601  -2.94  -2.13
iter:  13 09:20:23  -138.138118  -3.41  -2.18
iter:  14 09:21:39  -137.954102  -3.09  -2.29
iter:  15 09:22:55  -137.912032c -3.34  -2.50
iter:  16 09:24:11  -137.909964c -3.97  -2.62
iter:  17 09:25:27  -137.988810c -3.90  -2.68
iter:  18 09:26:43  -137.842025c -3.27  -2.57
iter:  19 09:27:59  -137.834098c -4.05  -2.98
iter:  20 09:29:15  -137.829972c -4.89  -3.12
iter:  21 09:30:30  -137.827338c -4.98  -3.22
iter:  22 09:31:46  -137.826967c -4.81  -3.35
iter:  23 09:33:01  -137.826446c -5.38  -3.54
iter:  24 09:34:17  -137.826874c -5.97  -3.60
iter:  25 09:35:32  -137.826270c -6.12  -3.64
iter:  26 09:36:48  -137.826196c -5.64  -3.72
iter:  27 09:38:04  -137.826237c -6.08  -3.94
iter:  28 09:39:19  -137.826141c -6.45  -4.05c
iter:  29 09:40:31  -137.825981c -6.60  -4.17c
iter:  30 09:41:36  -137.826165c -6.92  -4.24c
iter:  31 09:42:41  -137.825938c -6.90  -4.20c
iter:  32 09:43:45  -137.826002c -7.21  -4.31c
iter:  33 09:44:50  -137.826029c -7.28  -4.50c
iter:  34 09:45:47  -137.826025c -7.73c -4.66c

Converged after 34 iterations.

Dipole moment: (-157.099993, 0.215549, -0.091679) |e|*Ang

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

Kinetic:       -233.387064
Potential:      +29.965636
External:        +0.000000
XC:             +70.340339
Entropy (-ST):   -2.626823
Local:           -3.431525
--------------------------
Free energy:   -139.139437
Extrapolated:  -137.826025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39983    1.51904
  0   358     -0.37149    1.40810
  0   359     -0.35845    1.35232
  0   360     -0.32876    1.21622

  1   357     -0.32685    1.20709
  1   358     -0.31077    1.12899
  1   359     -0.30260    1.08862
  1   360     -0.29248    1.03825


Fermi level: -0.28483

No gap

Forces in eV/Ang:
  0 Pd    0.04586    0.02301    0.43382
  1 Pd    0.00906   -0.12126    0.28256
  2 Au   -0.11082   -0.05090   -0.48288
  3 Au    0.03977   -0.11091   -0.56273
  4 Au    0.15240   -0.28171   -0.72304
  5 Pd    0.09293   -0.26398   -0.17266
  6 Pd   -0.04965    0.15446   -0.20981
  7 Pd   -0.20600   -0.07650   -0.05522
  8 Pd    0.24835    0.00888    0.29683
  9 Au   -0.06472   -0.16197    0.21900
 10 Pd   -0.16286   -0.25242    0.27364
 11 Pd    0.23598    0.02814   -0.00657
 12 Pd   -0.15500   -0.23019    0.09752
 13 Pd   -0.00460    0.02193   -0.08953
 14 Pd   -0.00807    0.08934    0.13792
 15 Pd    0.09146    0.01509    0.05424
 16 Pd    0.15418    0.10645    0.07379
 17 Pd   -0.10928   -0.19872    0.07836
 18 Pd    0.03416   -0.06720    0.18979
 19 Pd    0.11109   -0.22166    0.28048
 20 Pd   -0.14889    0.22147   -0.08399
 21 Pd    0.08144   -0.00973   -0.11646
 22 Pd    0.06651    0.17575   -0.29274
 23 Pd   -0.10702   -0.04188   -0.45056
 24 Pd   -0.04317    0.07398    0.37829
 25 Pd   -0.07872    0.07307    0.38358
 26 Pd   -0.08708   -0.04804   -0.03914
 27 Au    0.13587    0.26129   -0.47557
 28 Pd    0.12933   -0.19491   -0.28042
 29 Pd    0.25441    0.17957   -0.38615
 30 Pd   -0.18709    0.19199    0.08821
 31 Pd   -0.16671    0.23379   -0.08283
 32 Pd   -0.05735    0.10117    0.18260
 33 Pd   -0.20650    0.05318    0.41657
 34 Pd    0.04970    0.09476   -0.08628
 35 Au   -0.11647    0.12874    0.22730
 36 Pd    0.21313    0.05454   -0.19160
 37 Au    0.22922   -0.03515    0.01699
 38 Pd   -0.17712    0.15496    0.07138
 39 Pd   -0.28708    0.04292    0.08026
 40 Pd   -0.08113   -0.03916    0.01998
 41 Au    0.17298    0.10115   -0.06989
 42 Pd    0.28430   -0.21519    0.33529
 43 Pd    0.23656   -0.03604    0.23360
 44 Pd   -0.14542    0.01507   -0.19704
 45 Pd   -0.24286    0.15398   -0.17300
 46 Au   -0.08008   -0.10668    0.07300
 47 Au    0.01649    0.00355    0.26411

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285472    0.002301   10.043382    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076978    2.186519   10.028256    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.577025    4.025759   10.771099    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.796897    1.821113   10.763114    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.296126    3.636238   11.566469    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494992    1.439366   11.621507    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968701    3.313414   12.437178    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157879    1.091673   12.452638    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715348    2.932415   13.307230    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888856    0.716685   13.299447    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367007    2.539843   14.124297    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611705    0.369255   14.096276    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060572    2.175626   14.926072    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280426    0.002193   14.907367    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792113    1.841138   15.749498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597253    4.032358   15.741130    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501118    1.476409   16.562472    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269958    3.644537   16.562929    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181895    1.092603   17.393459    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984774    3.275802   17.402527    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880439    0.755029   18.185467    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698658    2.930554   18.182220    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594757    0.384016   18.983979    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372591    2.560898   18.968197    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866942    4.404688   10.037829    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658573    6.603242   10.038358    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169771    8.423336   10.815472    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.396880    6.255623   10.771829    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.884191    8.042207   11.610731    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.101513    5.881011   11.600158    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545329    7.714457   12.466981    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752180    5.519992   12.449877    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275151    7.338934   13.295806    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.465050    5.135490   13.319204    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978635    6.971852   14.088305    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.166832    4.776605   14.119663    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687757    6.601389   14.897160    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.894180    4.393775   14.918019    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365581    6.244990   15.742844    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149771    8.432431   15.743733    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067959    5.859137   16.557091    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.888556    8.071814   16.548104    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797281    5.475093   17.408009    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587693    7.691654   17.397840    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471158    5.131679   18.174162    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256600    7.344214   18.176566    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.170471    4.753063   19.020553    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.975314    6.962731   19.039664    ( 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 09:47:50  -144.910593  -1.42
iter:   2 09:49:07  -173.678228  -1.33  -1.85
iter:   3 09:50:26  -141.044411  -1.89  -1.50
iter:   4 09:51:44  -138.607351  -2.28  -2.07
iter:   5 09:53:03  -138.383881  -3.10  -2.37
iter:   6 09:54:22  -138.485937c -3.11  -2.46
iter:   7 09:55:40  -138.212788c -3.66  -2.40
iter:   8 09:56:59  -138.158444c -3.53  -2.66
iter:   9 09:58:24  -138.146910c -3.84  -2.85
iter:  10 09:59:44  -138.142457c -4.39  -3.00
iter:  11 10:01:03  -138.140835c -4.73  -3.09
iter:  12 10:02:21  -138.140286c -4.57  -3.17
iter:  13 10:03:39  -138.139612c -5.00  -3.30
iter:  14 10:05:08  -138.139165c -5.42  -3.46
iter:  15 10:06:37  -138.138502c -5.22  -3.57
iter:  16 10:08:13  -138.139603c -5.35  -3.68
iter:  17 10:09:46  -138.138106c -5.93  -3.61
iter:  18 10:11:19  -138.138001c -6.19  -3.86
iter:  19 10:12:43  -138.138022c -6.23  -3.89
iter:  20 10:14:02  -138.137817c -6.33  -3.99
iter:  21 10:15:19  -138.137747c -6.63  -4.16c
iter:  22 10:16:36  -138.137831c -6.89  -4.26c
iter:  23 10:17:55  -138.137700c -7.07  -4.21c
iter:  24 10:19:13  -138.137711c -7.29  -4.36c
iter:  25 10:20:31  -138.137759c -7.31  -4.45c
iter:  26 10:21:48  -138.137754c -7.20  -4.46c
iter:  27 10:23:05  -138.137763c -7.56c -4.71c

Converged after 27 iterations.

Dipole moment: (-153.762794, -0.093808, -0.078461) |e|*Ang

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

Kinetic:       -240.927436
Potential:      +36.287981
External:        +0.000000
XC:             +71.238548
Entropy (-ST):   -2.623385
Local:           -3.425164
--------------------------
Free energy:   -139.449456
Extrapolated:  -138.137763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40599    1.51199
  0   358     -0.37724    1.39835
  0   359     -0.36166    1.33084
  0   360     -0.33524    1.20858

  1   357     -0.33498    1.20734
  1   358     -0.31767    1.12321
  1   359     -0.30961    1.08332
  1   360     -0.30286    1.04976


Fermi level: -0.29290

No gap

Forces in eV/Ang:
  0 Pd   -0.00367    0.03576    0.19321
  1 Pd    0.09046   -0.16115    0.06371
  2 Au    0.09320   -0.02173   -0.09373
  3 Au    0.08235   -0.15173   -0.13301
  4 Au   -0.17528    0.14843   -0.22761
  5 Pd   -0.12860    0.01258   -0.12706
  6 Pd    0.02115    0.00001    0.09301
  7 Pd   -0.02484    0.02535    0.11076
  8 Pd    0.05958   -0.06214   -0.12006
  9 Au    0.09227    0.10870   -0.09194
 10 Pd    0.04008    0.01412   -0.05575
 11 Pd   -0.00325    0.01892   -0.01962
 12 Pd   -0.06118    0.03560    0.00004
 13 Pd   -0.03691    0.00136    0.04126
 14 Pd    0.00253   -0.01307    0.03144
 15 Pd    0.05314    0.01985    0.07528
 16 Pd    0.07158   -0.06345   -0.04133
 17 Pd    0.06833   -0.02457    0.02054
 18 Pd   -0.00223   -0.02531    0.16438
 19 Pd   -0.00004   -0.01441    0.14829
 20 Pd   -0.03733   -0.00389   -0.01989
 21 Pd    0.03019   -0.00906   -0.03329
 22 Pd    0.00133    0.09020   -0.18558
 23 Pd   -0.05677   -0.00780   -0.19775
 24 Pd   -0.04155    0.04459    0.15424
 25 Pd   -0.01241    0.05762    0.19792
 26 Pd    0.06359    0.02068    0.04215
 27 Au    0.05205   -0.10057   -0.06483
 28 Pd   -0.07054    0.08878   -0.17736
 29 Pd   -0.06348    0.10639   -0.16070
 30 Pd    0.00758   -0.04110    0.05874
 31 Pd    0.01658   -0.00030    0.05858
 32 Pd   -0.08416   -0.07149   -0.03533
 33 Pd    0.03823   -0.05653   -0.16844
 34 Pd    0.03672    0.00590    0.00820
 35 Au   -0.06131   -0.07485   -0.12881
 36 Pd   -0.00163    0.05599    0.03793
 37 Au   -0.02790    0.02297    0.04849
 38 Pd   -0.05570    0.05554    0.07353
 39 Pd   -0.04021   -0.02489    0.10488
 40 Pd    0.07302   -0.01250    0.12053
 41 Au    0.04799   -0.10735   -0.00270
 42 Pd    0.03090   -0.01061    0.16458
 43 Pd    0.03464    0.01331    0.13560
 44 Pd    0.00378    0.01575   -0.05738
 45 Pd   -0.01492    0.01346   -0.00923
 46 Au   -0.07038    0.00068   -0.00983
 47 Au   -0.04254    0.05052    0.01088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285957    0.006913   10.074466    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087669    2.165381   10.041282    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585650    4.022220   10.750599    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.807258    1.801275   10.736460    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278790    3.647880   11.525633    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481897    1.435575   11.603306    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970170    3.316489   12.443812    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150894    1.093097   12.464410    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727214    2.925370   13.299184    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898291    0.726093   13.293120    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368424    2.536462   14.123263    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616022    0.372013   14.093865    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050379    2.175182   14.928017    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276046    0.002787   14.910380    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792247    1.841396   15.755896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605248    4.034965   15.750957    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512503    1.471154   16.559137    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275724    3.637727   16.566875    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182316    1.088324   17.416336    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986980    3.269717   17.425341    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873138    0.758983   18.181485    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703787    2.929307   18.176035    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596235    0.397994   18.956589    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363864    2.559158   18.936253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861254    4.411341   10.063280    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655565    6.611391   10.068990    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175429    8.424782   10.819591    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.405632    6.249136   10.754833    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878567    8.048646   11.584541    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.099198    5.896947   11.573801    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542487    7.713501   12.475561    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750789    5.524608   12.455036    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264230    7.332639   13.295334    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.465384    5.129979   13.307919    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.983891    6.974423   14.087541    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.157390    4.770469   14.109218    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691808    6.608981   14.897755    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.895500    4.395745   14.923992    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355584    6.254528   15.752809    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.139386    8.430392   15.757518    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074830    5.856906   16.571494    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.897575    8.061351   16.546400    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.806529    5.469578   17.433805    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.596426    7.692483   17.418245    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468703    5.133809   18.163574    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.250033    7.348843   18.172051    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.160699    4.751019   19.020864    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.970698    6.968672   19.046184    ( 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 10:25:28  -140.030801  -2.01
iter:   2 10:26:37  -148.802904  -1.89  -2.13
iter:   3 10:28:43  -139.175207  -2.30  -1.79
iter:   4 10:30:05  -138.293726  -3.04  -2.32
iter:   5 10:31:08  -138.259864  -3.57  -2.82
iter:   6 10:32:12  -138.239966c -3.87  -2.83
iter:   7 10:33:18  -138.230091c -4.47  -3.03
iter:   8 10:34:25  -138.223621c -4.43  -3.07
iter:   9 10:35:35  -138.224353c -4.86  -3.28
iter:  10 10:36:46  -138.223722c -5.15  -3.32
iter:  11 10:37:58  -138.222319c -5.36  -3.40
iter:  12 10:39:04  -138.222026c -5.07  -3.53
iter:  13 10:40:10  -138.222126c -5.80  -3.73
iter:  14 10:41:15  -138.221762c -5.89  -3.81
iter:  15 10:42:24  -138.221941c -5.88  -3.90
iter:  16 10:43:36  -138.221577c -6.23  -3.96
iter:  17 10:44:50  -138.221505c -6.47  -4.02c
iter:  18 10:45:51  -138.221418c -6.97  -4.18c
iter:  19 10:46:45  -138.221438c -6.90  -4.27c
iter:  20 10:47:33  -138.221387c -6.99  -4.33c
iter:  21 10:48:27  -138.221464c -7.22  -4.48c
iter:  22 10:49:17  -138.221397c -7.34  -4.45c
iter:  23 10:50:05  -138.221437c -7.56c -4.58c

Converged after 23 iterations.

Dipole moment: (-154.389189, -0.265921, -0.073710) |e|*Ang

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

Kinetic:       -242.255042
Potential:      +37.302994
External:        +0.000000
XC:             +71.468815
Entropy (-ST):   -2.613824
Local:           -3.431293
--------------------------
Free energy:   -139.528349
Extrapolated:  -138.221437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41215    1.51113
  0   358     -0.38402    1.39994
  0   359     -0.36717    1.32691
  0   360     -0.34361    1.21800

  1   357     -0.33957    1.19868
  1   358     -0.32357    1.12075
  1   359     -0.31666    1.08656
  1   360     -0.30876    1.04726


Fermi level: -0.29930

No gap

Forces in eV/Ang:
  0 Pd    0.00959   -0.00489    0.09653
  1 Pd    0.06433   -0.08093    0.06741
  2 Au   -0.04681   -0.01841   -0.07970
  3 Au    0.04607    0.01522   -0.09422
  4 Au    0.01736    0.00812   -0.09627
  5 Pd   -0.05382    0.04356   -0.05888
  6 Pd   -0.03188   -0.01160    0.06295
  7 Pd    0.00248    0.08951    0.10154
  8 Pd   -0.01431    0.01016   -0.09223
  9 Au    0.00759    0.03068   -0.00279
 10 Pd    0.02848    0.05877   -0.10378
 11 Pd   -0.05156    0.00538   -0.02084
 12 Pd    0.03450    0.02607    0.03314
 13 Pd    0.00146    0.00007    0.07178
 14 Pd   -0.00103   -0.02865   -0.03362
 15 Pd    0.00312    0.00241   -0.05115
 16 Pd    0.00817   -0.07086   -0.14448
 17 Pd    0.10149    0.05309   -0.07059
 18 Pd    0.00596    0.00387    0.08915
 19 Pd   -0.01260    0.03251    0.05979
 20 Pd    0.02109   -0.05869    0.01570
 21 Pd   -0.01748   -0.00212   -0.00772
 22 Pd   -0.03694    0.02716   -0.06998
 23 Pd   -0.02346    0.01857   -0.02206
 24 Pd    0.01155   -0.02835    0.07926
 25 Pd    0.03134    0.01473    0.08038
 26 Pd    0.00906   -0.00452    0.04398
 27 Au   -0.00445   -0.01051   -0.05187
 28 Pd   -0.05615    0.04761   -0.05103
 29 Pd   -0.05844    0.03200   -0.01676
 30 Pd    0.01989   -0.03900    0.05713
 31 Pd    0.01331   -0.04115    0.09779
 32 Pd    0.00953   -0.01512   -0.01392
 33 Pd    0.01271   -0.04128   -0.11377
 34 Pd   -0.05640   -0.00115   -0.01193
 35 Au    0.00348    0.00226   -0.07274
 36 Pd   -0.01335   -0.03120    0.07492
 37 Au   -0.02023    0.00145    0.07623
 38 Pd    0.03927   -0.04119   -0.03533
 39 Pd    0.05051    0.00121   -0.04195
 40 Pd    0.03613   -0.03908    0.00841
 41 Au   -0.01182   -0.07467   -0.01069
 42 Pd   -0.03933    0.02508    0.07516
 43 Pd   -0.03777    0.01717    0.08239
 44 Pd    0.04998    0.01600    0.03493
 45 Pd    0.05298   -0.03649    0.08944
 46 Au   -0.05350    0.03257    0.01173
 47 Au   -0.04405    0.06014   -0.00533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287948    0.008130   10.103826    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100827    2.144939   10.058408    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.581061    4.017807   10.727029    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817997    1.795095   10.707789    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276406    3.650543   11.489911    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470353    1.437806   11.586574    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965685    3.317474   12.453149    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146675    1.105610   12.482633    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731949    2.924324   13.286015    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902192    0.732320   13.292549    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371404    2.541121   14.110790    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612572    0.374064   14.089952    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050041    2.176479   14.934400    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274606    0.003229   14.920824    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792069    1.838287   15.754802    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609513    4.036409   15.747805    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519342    1.460186   16.538074    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291210    3.640847   16.559039    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183652    1.086651   17.439257    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987080    3.269949   17.444944    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872011    0.754243   18.181440    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703973    2.928454   18.171532    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592169    0.408696   18.933739    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356284    2.560755   18.917013    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860393    4.410465   10.087577    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658155    6.617185   10.095394    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177938    8.424199   10.826977    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.409531    6.247820   10.736577    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869781    8.055872   11.564949    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.092522    5.909092   11.557991    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542448    7.709479   12.487697    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750544    5.522728   12.470033    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.261028    7.329172   13.294966    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.465295    5.122606   13.291669    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978273    6.976127   14.084720    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.153289    4.769804   14.097265    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.693476    6.607854   14.906762    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.895345    4.396328   14.937195    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355781    6.253672   15.752126    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.139967    8.430238   15.757378    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081693    5.850143   16.578159    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.900886    8.047883   16.543571    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807097    5.469025   17.457225    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.596560    7.694878   17.439725    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473496    5.137014   18.162742    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.252795    7.346850   18.181437    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.148723    4.753863   19.023361    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.962901    6.979441   19.050395    ( 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 10:51:15  -138.661641  -2.23
iter:   2 10:52:05  -140.220047  -2.57  -2.45
iter:   3 10:53:10  -138.642834  -2.89  -2.15
iter:   4 10:54:14  -138.290841  -3.60  -2.49
iter:   5 10:55:19  -138.278469  -4.02  -3.00
iter:   6 10:56:23  -138.272149c -4.43  -3.10
iter:   7 10:57:28  -138.268970c -4.53  -3.21
iter:   8 10:58:32  -138.268433c -4.95  -3.36
iter:   9 10:59:37  -138.269319c -5.16  -3.46
iter:  10 11:00:43  -138.268650c -5.24  -3.53
iter:  11 11:01:50  -138.267559c -5.57  -3.53
iter:  12 11:02:55  -138.267436c -5.85  -3.85
iter:  13 11:04:02  -138.267395c -6.15  -3.89
iter:  14 11:05:11  -138.267304c -6.31  -3.93
iter:  15 11:06:18  -138.267381c -6.26  -4.05c
iter:  16 11:07:25  -138.267218c -6.56  -4.19c
iter:  17 11:08:33  -138.267265c -6.75  -4.23c
iter:  18 11:09:43  -138.267217c -7.13  -4.43c
iter:  19 11:10:52  -138.267215c -7.16  -4.47c
iter:  20 11:12:09  -138.267216c -7.33  -4.53c
iter:  21 11:13:19  -138.267254c -7.56c -4.66c

Converged after 21 iterations.

Dipole moment: (-155.509248, -0.399890, -0.069052) |e|*Ang

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

Kinetic:       -243.003484
Potential:      +37.824305
External:        +0.000000
XC:             +71.631035
Entropy (-ST):   -2.604101
Local:           -3.417059
--------------------------
Free energy:   -139.569304
Extrapolated:  -138.267254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42161    1.51429
  0   358     -0.39239    1.39898
  0   359     -0.37543    1.32535
  0   360     -0.35471    1.22986

  1   357     -0.34607    1.18857
  1   358     -0.33210    1.12038
  1   359     -0.32398    1.08022
  1   360     -0.31595    1.04022


Fermi level: -0.30790

No gap

Forces in eV/Ang:
  0 Pd    0.01024   -0.00151    0.03171
  1 Pd    0.03305   -0.02788    0.02181
  2 Au   -0.01231    0.01693   -0.04880
  3 Au   -0.00779    0.03434   -0.03700
  4 Au    0.04065   -0.01594   -0.03630
  5 Pd    0.01809    0.02184   -0.00790
  6 Pd   -0.01449   -0.00412    0.04446
  7 Pd   -0.00157    0.03172    0.06692
  8 Pd   -0.06025    0.02397   -0.05341
  9 Au   -0.02069    0.01517   -0.03264
 10 Pd    0.00215    0.04556   -0.08492
 11 Pd   -0.02756   -0.01961   -0.04691
 12 Pd    0.04982    0.01711    0.06557
 13 Pd    0.02600   -0.01164    0.04993
 14 Pd    0.01103   -0.01059   -0.01666
 15 Pd    0.00027   -0.02057   -0.04551
 16 Pd   -0.00788    0.01680   -0.09733
 17 Pd    0.02531    0.02213   -0.05697
 18 Pd    0.01440    0.00346    0.03080
 19 Pd   -0.00076    0.01086    0.02852
 20 Pd    0.02182   -0.03181    0.00391
 21 Pd   -0.01892    0.00962   -0.03235
 22 Pd   -0.03159    0.00651    0.00406
 23 Pd   -0.01310    0.01851    0.00578
 24 Pd   -0.00538   -0.02502    0.01378
 25 Pd    0.02122   -0.00613    0.00650
 26 Pd   -0.01442   -0.00105    0.04037
 27 Au   -0.02593   -0.00827   -0.01825
 28 Pd   -0.01233   -0.00069    0.03187
 29 Pd   -0.01437   -0.02752    0.03852
 30 Pd    0.01164    0.00942    0.07029
 31 Pd   -0.02521   -0.01432    0.07663
 32 Pd    0.00016    0.03044   -0.02173
 33 Pd    0.01539   -0.00695   -0.08699
 34 Pd   -0.03759   -0.01815   -0.02252
 35 Au    0.03866    0.02133   -0.05554
 36 Pd   -0.00308   -0.04444    0.06339
 37 Au   -0.01067   -0.01701    0.05611
 38 Pd    0.05218   -0.03410   -0.02568
 39 Pd    0.03549   -0.01284   -0.01806
 40 Pd   -0.00339   -0.01086   -0.02002
 41 Au   -0.04004   -0.02894   -0.02371
 42 Pd   -0.02452    0.01722    0.03836
 43 Pd   -0.00892   -0.00987    0.03843
 44 Pd    0.02036    0.00506    0.02007
 45 Pd    0.03320   -0.02096    0.04881
 46 Au   -0.01649    0.02676    0.03093
 47 Au   -0.02671    0.03039    0.00634

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290454    0.009357   10.126115    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112609    2.129112   10.070887    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579287    4.018267   10.705966    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822441    1.794008   10.685476    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278814    3.650572   11.461923    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467101    1.440413   11.575625    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962159    3.318241   12.464076    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142978    1.114655   12.501500    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727006    2.926334   13.272405    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901958    0.738317   13.286299    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372508    2.548434   14.093793    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608704    0.372211   14.080604    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055276    2.178885   14.947680    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277384    0.001674   14.932508    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793808    1.835940   15.753602    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.612912    4.034144   15.741834    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523145    1.458697   16.515364    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301001    3.643283   16.548538    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186584    1.085548   17.456897    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987803    3.269777   17.461452    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873137    0.749172   18.180925    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702350    2.929445   18.163200    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586337    0.416648   18.920458    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349590    2.563729   18.903634    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857860    4.407851   10.104000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661479    6.619994   10.112455    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177384    8.424039   10.836576    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408870    6.245376   10.722886    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864220    8.058844   11.557468    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088374    5.912421   11.552397    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543146    7.710117   12.504954    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745595    5.521544   12.487929    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.257465    7.331926   13.291754    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.467242    5.118154   13.271300    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971796    6.974555   14.079793    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.155850    4.772050   14.082942    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.695005    6.602172   14.919354    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.894524    4.394091   14.951689    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361543    6.250473   15.750200    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.142737    8.427777   15.757733    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084540    5.845713   16.580233    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.897928    8.037041   16.538287    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.806190    5.469789   17.477317    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597795    7.694090   17.457735    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477284    5.139330   18.162798    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256843    7.344329   18.190689    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.139986    4.758297   19.029411    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.955214    6.988984   19.054924    ( 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 11:14:48  -138.580932  -2.37
iter:   2 11:15:47  -141.853170  -2.54  -2.51
iter:   3 11:16:45  -138.388178  -2.94  -2.01
iter:   4 11:17:44  -138.296362  -3.69  -2.78
iter:   5 11:18:44  -138.292185c -4.25  -3.13
iter:   6 11:19:44  -138.288593c -4.59  -3.20
iter:   7 11:20:48  -138.288061c -4.65  -3.32
iter:   8 11:21:53  -138.287071c -5.16  -3.45
iter:   9 11:23:07  -138.286946c -5.23  -3.56
iter:  10 11:24:16  -138.287250c -5.42  -3.64
iter:  11 11:25:35  -138.286279c -5.79  -3.72
iter:  12 11:26:44  -138.286364c -6.11  -3.91
iter:  13 11:27:53  -138.286344c -6.14  -3.98
iter:  14 11:29:05  -138.286306c -6.36  -4.11c
iter:  15 11:30:05  -138.286193c -6.49  -4.14c
iter:  16 11:31:05  -138.286262c -6.81  -4.37c
iter:  17 11:32:11  -138.286131c -7.03  -4.33c
iter:  18 11:33:10  -138.286159c -7.30  -4.46c
iter:  19 11:34:10  -138.286151c -7.31  -4.56c
iter:  20 11:36:01  -138.286166c -7.56c -4.65c

Converged after 20 iterations.

Dipole moment: (-156.120832, -0.409426, -0.065913) |e|*Ang

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

Kinetic:       -243.773291
Potential:      +38.425717
External:        +0.000000
XC:             +71.768119
Entropy (-ST):   -2.597770
Local:           -3.407826
--------------------------
Free energy:   -139.585050
Extrapolated:  -138.286166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42878    1.51526
  0   358     -0.39894    1.39750
  0   359     -0.38214    1.32450
  0   360     -0.36326    1.23762

  1   357     -0.35182    1.18297
  1   358     -0.33951    1.12290
  1   359     -0.32950    1.07331
  1   360     -0.32062    1.02904


Fermi level: -0.31481

No gap

Forces in eV/Ang:
  0 Pd    0.01146   -0.01140   -0.01107
  1 Pd   -0.00693    0.01770   -0.00688
  2 Au   -0.00210    0.01143   -0.00932
  3 Au    0.00460    0.02624    0.01314
  4 Au    0.03943   -0.02623    0.00170
  5 Pd    0.02516    0.01919    0.02420
  6 Pd   -0.00091   -0.01078    0.00620
  7 Pd    0.00815    0.00255    0.01739
  8 Pd   -0.04610    0.02444   -0.01835
  9 Au   -0.02319   -0.00047    0.00789
 10 Pd   -0.01267    0.01816   -0.03539
 11 Pd   -0.01081   -0.00985   -0.01416
 12 Pd    0.02648   -0.00954    0.04416
 13 Pd    0.02036   -0.00176    0.03288
 14 Pd    0.01536   -0.02361   -0.02705
 15 Pd    0.00519   -0.00139   -0.04680
 16 Pd   -0.02120    0.02105   -0.01014
 17 Pd   -0.02138    0.00928   -0.01527
 18 Pd   -0.00018   -0.00009   -0.01866
 19 Pd   -0.00968    0.00526    0.01242
 20 Pd    0.01555    0.00233   -0.00772
 21 Pd   -0.00379    0.01102   -0.02811
 22 Pd   -0.01503   -0.00198    0.00825
 23 Pd   -0.00713    0.01598    0.00316
 24 Pd   -0.00568   -0.01117   -0.01472
 25 Pd   -0.00101   -0.01216   -0.00618
 26 Pd   -0.02152   -0.02038    0.01190
 27 Au   -0.01316    0.00782    0.00804
 28 Pd    0.02312   -0.02154    0.06284
 29 Pd    0.00213   -0.04366    0.04747
 30 Pd   -0.00098    0.00280    0.02625
 31 Pd   -0.00556    0.00438    0.00617
 32 Pd   -0.00514    0.02774   -0.00072
 33 Pd    0.00204    0.02255   -0.01984
 34 Pd   -0.01684    0.00307   -0.00139
 35 Au    0.01130    0.01749   -0.01133
 36 Pd    0.01778   -0.03485    0.03307
 37 Au    0.00494   -0.01262    0.04108
 38 Pd    0.03283   -0.02793   -0.02986
 39 Pd    0.01790   -0.00843   -0.02050
 40 Pd   -0.02989   -0.00088   -0.01530
 41 Au   -0.00509    0.02731   -0.01457
 42 Pd   -0.01275    0.01342   -0.00121
 43 Pd   -0.00544   -0.00004   -0.01920
 44 Pd   -0.00307   -0.01265   -0.01178
 45 Pd    0.00336   -0.00273    0.00108
 46 Au    0.01083    0.00359    0.01151
 47 Au   -0.00213   -0.00140    0.00784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291931    0.008316   10.127461    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113380    2.128967   10.071344    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579353    4.019546   10.702924    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823729    1.796341   10.684749    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282606    3.648537   11.459120    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468946    1.443178   11.576894    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961834    3.316935   12.466478    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143646    1.116062   12.505872    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721326    2.929018   13.268152    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899782    0.739488   13.285974    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371541    2.551542   14.087582    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606823    0.370979   14.078018    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058687    2.178444   14.953860    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279796    0.001310   14.937654    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795724    1.832886   15.750408    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613958    4.033840   15.736212    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521274    1.460499   16.511684    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300005    3.644698   16.545764    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186805    1.085396   17.457059    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986659    3.270540   17.464827    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875005    0.748665   18.180017    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701799    2.930752   18.159202    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583993    0.417413   18.919570    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347994    2.565839   18.902306    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856852    4.406434   10.104248    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661735    6.619074   10.113908    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175269    8.421859   10.839089    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.407403    6.245324   10.722645    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865822    8.057309   11.563328    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087647    5.908112   11.556908    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543339    7.710098   12.509773    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744740    5.521656   12.490747    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256251    7.334902   13.291019    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.468040    5.119944   13.265888    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969341    6.974678   14.079276    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.157230    4.773792   14.079461    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.696924    6.597857   14.924700    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.894637    4.392587   14.957957    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365769    6.247066   15.746863    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.145178    8.426442   15.755789    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081862    5.845147   16.579205    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.897090    8.038466   16.536188    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804480    5.471567   17.479524    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597181    7.694115   17.457700    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477501    5.138191   18.161456    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257831    7.343654   18.191901    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.140111    4.759263   19.031183    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.954006    6.989997   19.056019    ( 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 11:38:05  -138.348395  -3.36
iter:   2 11:39:09  -139.271755  -3.26  -2.85
iter:   3 11:40:12  -138.295137  -3.57  -2.26
iter:   4 11:41:15  -138.290674  -4.83  -3.35
iter:   5 11:42:17  -138.290356c -5.40  -3.56
iter:   6 11:43:18  -138.289929c -5.63  -3.65
iter:   7 11:44:17  -138.289739c -5.60  -3.77
iter:   8 11:45:28  -138.289809c -6.00  -3.96
iter:   9 11:46:49  -138.289786c -6.31  -4.07c
iter:  10 11:48:09  -138.289691c -6.29  -4.20c
iter:  11 11:49:30  -138.289888c -6.69  -4.20c
iter:  12 11:51:16  -138.289701c -6.96  -4.15c
iter:  13 11:53:03  -138.289635c -7.13  -4.47c
iter:  14 11:54:53  -138.289642c -7.34  -4.61c
iter:  15 11:56:14  -138.289618c -7.43c -4.74c

Converged after 15 iterations.

Dipole moment: (-156.102228, -0.282637, -0.066209) |e|*Ang

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

Kinetic:       -243.607009
Potential:      +38.285447
External:        +0.000000
XC:             +71.737741
Entropy (-ST):   -2.598702
Local:           -3.406446
--------------------------
Free energy:   -139.588970
Extrapolated:  -138.289618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42961    1.51521
  0   358     -0.39983    1.39768
  0   359     -0.38318    1.32537
  0   360     -0.36393    1.23681

  1   357     -0.35279    1.18360
  1   358     -0.34049    1.12354
  1   359     -0.33050    1.07411
  1   360     -0.32069    1.02520


Fermi level: -0.31565

No gap

Forces in eV/Ang:
  0 Pd    0.00129   -0.00559   -0.00025
  1 Pd    0.00347    0.00272   -0.00594
  2 Au    0.00819    0.00585    0.00085
  3 Au    0.00016   -0.00616    0.02134
  4 Au    0.00689   -0.00667    0.00238
  5 Pd    0.01602    0.00462    0.01468
  6 Pd    0.00832   -0.00489    0.00239
  7 Pd    0.00013   -0.00565    0.00042
  8 Pd   -0.01637    0.01640   -0.00709
  9 Au   -0.00836   -0.00563   -0.00240
 10 Pd   -0.00650    0.00182   -0.00563
 11 Pd    0.00950    0.00156   -0.00058
 12 Pd   -0.00353    0.00176    0.01949
 13 Pd   -0.00334    0.00559    0.01229
 14 Pd    0.00904   -0.00312   -0.01460
 15 Pd    0.00457   -0.00265   -0.02823
 16 Pd   -0.00294    0.01504    0.00265
 17 Pd   -0.01472   -0.00338   -0.00683
 18 Pd   -0.00587   -0.00028   -0.01277
 19 Pd   -0.00802   -0.00129    0.01220
 20 Pd    0.00200    0.00824   -0.00929
 21 Pd   -0.00136    0.00886   -0.02323
 22 Pd   -0.00316    0.00082    0.00146
 23 Pd   -0.00419    0.00647   -0.00466
 24 Pd   -0.00327   -0.00264   -0.00643
 25 Pd   -0.00781   -0.00215    0.00153
 26 Pd    0.00540   -0.00659    0.00587
 27 Au   -0.00128   -0.00353    0.00985
 28 Pd    0.00818   -0.00376    0.03882
 29 Pd    0.00367   -0.01884    0.02307
 30 Pd   -0.00134    0.00770    0.00638
 31 Pd   -0.00249   -0.00185    0.00092
 32 Pd   -0.00604    0.01260    0.00308
 33 Pd   -0.00144    0.01044   -0.00867
 34 Pd    0.00419   -0.00185    0.01011
 35 Au    0.00387   -0.00779    0.00546
 36 Pd    0.00854   -0.00656    0.00796
 37 Au   -0.00214   -0.00193    0.01293
 38 Pd    0.01009   -0.00653   -0.01169
 39 Pd    0.00265   -0.00828   -0.00157
 40 Pd   -0.01581    0.00515   -0.00075
 41 Au    0.00537    0.00733   -0.00180
 42 Pd   -0.00527    0.01170    0.00000
 43 Pd    0.00272    0.00002   -0.02003
 44 Pd   -0.00604   -0.00216   -0.02098
 45 Pd   -0.00886    0.00147   -0.01243
 46 Au    0.00747   -0.00320    0.00257
 47 Au    0.00512   -0.00470    0.00038

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.443    30.442   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    141.234   141.234   1.3% ||
Hamiltonian:                                19.597     0.075   0.0% |
 Atomic:                                     6.814     5.797   0.1% |
  XC Correction:                             1.018     1.018   0.0% |
 Calculate atomic Hamiltonians:              8.115     8.115   0.1% |
 Communicate:                                0.080     0.080   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 4.467     4.467   0.0% |
LCAO initialization:                       113.923     0.372   0.0% |
 LCAO eigensolver:                           6.527     0.002   0.0% |
  Calculate projections:                     0.061     0.061   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.249     0.249   0.0% |
  Orbital Layouts:                           0.496     0.496   0.0% |
  Potential matrix:                          5.621     5.621   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                             105.595   105.595   1.0% |
 Set positions (LCAO WFS):                   1.429     0.303   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.777     0.777   0.0% |
  ST tci:                                    0.275     0.275   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.720     0.720   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                               10151.433   825.331   7.9% |--|
 Davidson:                                8030.288  1409.300  13.4% |----|
  Apply H:                                 784.219   769.199   7.3% |--|
   HMM T:                                   15.021    15.021   0.1% |
  Subspace diag:                          1554.932     0.043   0.0% |
   calc_h_matrix:                         1195.269   263.232   2.5% ||
    Apply H:                               932.037   914.678   8.7% |--|
     HMM T:                                 17.359    17.359   0.2% |
   diagonalize:                             28.654    28.654   0.3% |
   rotate_psi:                             330.965   330.965   3.1% ||
  calc. matrices:                         2907.596  1334.595  12.7% |----|
   Apply H:                               1573.001  1543.087  14.7% |-----|
    HMM T:                                  29.914    29.914   0.3% |
  diagonalize:                             756.967   756.967   7.2% |--|
  rotate_psi:                              617.275   617.275   5.9% |-|
 Density:                                  785.427     0.007   0.0% |
  Atomic density matrices:                   2.322     2.322   0.0% |
  Mix:                                     283.148   283.148   2.7% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          499.833   499.827   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              485.909     2.109   0.0% |
  Atomic:                                  123.680    80.811   0.8% |
   XC Correction:                           42.869    42.869   0.4% |
  Calculate atomic Hamiltonians:           244.772   244.772   2.3% ||
  Communicate:                               0.592     0.592   0.0% |
  Poisson:                                   1.114     1.114   0.0% |
  XC 3D grid:                              113.643   113.643   1.1% |
 Orthonormalize:                            24.478     0.002   0.0% |
  calc_s_matrix:                             4.039     4.039   0.0% |
  inverse-cholesky:                          0.959     0.959   0.0% |
  projections:                              13.515    13.515   0.1% |
  rotate_psi_s:                              5.961     5.961   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      51.661    51.661   0.5% |
-------------------------------------------------------------------
Total:                                             10509.043 100.0%

Memory usage: 1.36 GiB
Date: Thu Mar 23 11:56:38 2023
