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

User:   lacmarco@node051.cluster
Date:   Mon Mar 27 13:18:24 2023
Arch:   x86_64
Pid:    69554
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: -14094373.452967

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): 54566, 54666
  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: 54*54*125 grid
  Fine grid: 108*108*250 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 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.16 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:26:08  -238.324135
iter:   2 13:28:55  -221.307243  -1.34  -1.20
iter:   3 13:31:37  -209.425779  -1.16  -1.27
iter:   4 13:34:22  -225.465570  -0.76  -1.36
iter:   5 13:36:43  -196.192502  -1.28  -1.47
iter:   6 13:39:03  -188.716806  -1.97  -1.78
iter:   7 13:41:25  -187.595393  -2.44  -1.82
iter:   8 13:43:47  -187.707867  -2.13  -1.87
iter:   9 13:46:08  -184.869673  -2.26  -1.90
iter:  10 13:48:30  -184.687743  -2.82  -2.09
iter:  11 13:50:47  -184.563284c -2.95  -2.14
iter:  12 13:53:07  -184.408934c -3.23  -2.24
iter:  13 13:55:28  -184.628697c -3.26  -2.33
iter:  14 13:57:51  -184.543637c -3.27  -2.38
iter:  15 14:00:13  -184.271062c -3.54  -2.45
iter:  16 14:02:35  -184.238620c -3.58  -2.66
iter:  17 14:04:57  -184.222046c -4.18  -2.87
iter:  18 14:07:18  -184.216776c -4.23  -2.98
iter:  19 14:09:41  -184.217752c -4.53  -3.10
iter:  20 14:12:03  -184.222016c -4.91  -3.13
iter:  21 14:14:26  -184.210894c -5.20  -3.10
iter:  22 14:16:48  -184.210872c -5.08  -3.32
iter:  23 14:19:11  -184.209776c -5.22  -3.41
iter:  24 14:21:31  -184.209974c -5.68  -3.57
iter:  25 14:23:51  -184.209847c -6.08  -3.59
iter:  26 14:26:12  -184.211212c -6.05  -3.64
iter:  27 14:28:32  -184.209674c -6.01  -3.55
iter:  28 14:30:32  -184.209926c -6.33  -3.71
iter:  29 14:32:32  -184.209944c -6.14  -3.77
iter:  30 14:34:32  -184.210013c -6.32  -3.87
iter:  31 14:36:33  -184.210081c -6.37  -3.95
iter:  32 14:38:34  -184.210081c -6.69  -4.07c
iter:  33 14:41:04  -184.209861c -6.86  -4.12c
iter:  34 14:43:52  -184.209913c -7.31  -4.26c
iter:  35 14:46:39  -184.209781c -7.20  -4.41c
iter:  36 14:49:27  -184.209728c -7.31  -4.56c
iter:  37 14:52:14  -184.209710c -8.22c -4.64c

Converged after 37 iterations.

Dipole moment: (-27.303769, 1.616959, -0.007374) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -297.029146
Potential:      +31.032077
External:        +0.000000
XC:             +87.793112
Entropy (-ST):   -3.432347
Local:           -4.289580
--------------------------
Free energy:   -185.925884
Extrapolated:  -184.209710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44845    1.47234
  0   476     -0.43278    1.40926
  0   477     -0.42524    1.37739
  0   478     -0.40255    1.27621

  1   475     -0.39097    1.22190
  1   476     -0.36778    1.10928
  1   477     -0.34326    0.98712
  1   478     -0.32110    0.87694


Fermi level: -0.34584

No gap

Forces in eV/Ang:
  0 Pd    0.10798    0.22541   -0.06879
  1 Pd   -0.08670   -0.05322   -0.01769
  2 Pd   -0.15209   -0.02192    0.03926
  3 Pd    0.01628    0.09546   -0.03367
  4 Pd    0.17444    0.00616    0.07086
  5 Pd   -0.11223    0.17572    0.06669
  6 Au   -0.00394   -0.00934   -0.02318
  7 Pd   -0.03716    0.02758    0.02330
  8 Pd   -0.20938   -0.01197   -0.04891
  9 Pd   -0.04454   -0.21289   -0.21938
 10 Pd    0.03141    0.07007   -0.21817
 11 Pd    0.07656   -0.06833   -0.26148
 12 Pd    0.09059    0.15012   -0.03738
 13 Pd   -0.00490   -0.07558    0.10590
 14 Au    0.13585    0.02267    0.63926
 15 Au   -0.10841   -0.13817    0.46857
 16 Pd   -0.09212   -0.05067   -0.06617
 17 Au   -0.00676   -0.15995   -0.79997
 18 Pd    0.11597   -0.13461    0.06477
 19 Pd    0.20179   -0.03705   -0.08479
 20 Pd   -0.17281    0.10280   -0.08445
 21 Pd    0.02643   -0.22664   -0.07265
 22 Au    0.41854    0.23053   -0.00164
 23 Pd    0.07295   -0.38736   -0.11187
 24 Au    0.25128    0.04000   -0.01140
 25 Pd    0.00225    0.22452    0.09774
 26 Pd    0.02866   -0.10093    0.08989
 27 Au   -0.11023    0.05618    0.19264
 28 Pd    0.11866   -0.08108    0.04853
 29 Pd   -0.01628   -0.11600    0.00581
 30 Pd   -0.14372   -0.07114    0.04244
 31 Pd    0.10709    0.15666    0.08086
 32 Au   -0.02720    0.14514   -0.62647
 33 Pd    0.08197    0.12172    0.08977
 34 Pd    0.06792    0.24329   -0.10532
 35 Pd   -0.00217   -0.03854    0.11069
 36 Pd   -0.05111   -0.14587    0.05467
 37 Pd    0.08254    0.30840   -0.07296
 38 Pd   -0.08455   -0.04927   -0.09794
 39 Pd    0.04608    0.35183    0.04428
 40 Au   -0.15955   -0.08472   -0.20625
 41 Pd    0.10564    0.18605   -0.09028
 42 Pd    0.27253   -0.05065   -0.20612
 43 Pd   -0.13935   -0.09441    0.06375
 44 Pd   -0.23244    0.01240    0.05376
 45 Pd   -0.00302   -0.00018   -0.06712
 46 Pd    0.02265    0.09210   -0.06482
 47 Au    0.11852    0.06612    0.59916
 48 Pd   -0.07454   -0.03145   -0.02190
 49 Pd   -0.16648   -0.07342   -0.18927
 50 Pd    0.05922   -0.04387   -0.06034
 51 Pd   -0.03881   -0.21778   -0.23981
 52 Au   -0.15303    0.18875    0.01386
 53 Pd    0.00688   -0.23721   -0.06468
 54 Au   -0.02826   -0.03916   -0.00370
 55 Au   -0.13013   -0.23292   -0.01616
 56 Pd   -0.00061   -0.18821    0.27416
 57 Pd    0.00892    0.08552    0.26076
 58 Au   -0.27183   -0.10808    0.21966
 59 Pd    0.07147    0.22959    0.23107
 60 Pd    0.11055   -0.12601   -0.04483
 61 Pd   -0.06645    0.24141    0.18857
 62 Pd   -0.07625   -0.18097    0.07724
 63 Pd   -0.03592    0.04299    0.03054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713070    0.022541    9.993121    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112366    2.452050    9.998231    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.524591   -0.002192   10.003926    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960193    2.466918    9.996633    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394774    3.277112   12.323918    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947342    0.836696   12.323501    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539407    3.275562   12.314515    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117320    0.821882   12.319163    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.518862    1.637051   14.628774    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954111    4.074332   14.611727    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380470    1.645255   14.611849    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.803750    4.088787   14.607517    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223917    4.929756   16.946760    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795604    2.449814   16.961088    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.390915    4.917011   17.014424    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.947724    2.443555   16.997355    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.530588    4.909677    9.993383    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.957889    7.356121    9.920003    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.388927    4.901283   10.006477    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.816272    7.368411    9.991521    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.197577    8.201520   12.308388    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798737    5.711204   12.309568    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.419183    8.214294   12.316669    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965860    5.695133   12.305645    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.402458    6.556993   14.632525    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796319    9.032817   14.643439    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.217724    6.542899   14.642654    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622599    9.015983   14.652930    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.389196   -0.008108   16.955350    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631995    7.360516   16.951079    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525429   -0.007114   16.954742    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806802    7.387782   16.958584    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.374609    0.014514    9.937353    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804291    2.469544   10.008977    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871535    0.024329    9.989468    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283291    2.453518   10.011069    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697161    3.261909   12.322300    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291762    0.849964   12.309537    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206403    3.271569   12.307038    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800702    0.854307   12.321261    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.198903    1.629776   14.613040    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644186    4.114225   14.624637    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.729525    1.633183   14.613053    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107102    4.086179   14.640040    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.516557    4.915984   16.955874    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120734    2.457354   16.943785    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704537    4.923954   16.944016    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.295360    2.463984   17.010413    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207404    4.911599    9.997810    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.616974    7.364774    9.981073    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708194    4.910357    9.993966    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117155    7.350339    9.976019    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.524497    8.210116   12.318219    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121724    5.710147   12.310365    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.049561    8.187324   12.316463    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.620609    5.710576   12.315217    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052326    6.534171   14.661081    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472043    9.018916   14.659741    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.512617    6.542184   14.655632    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965712    9.033324   14.656772    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.713326   -0.012601   16.946014    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951920    7.396257   16.969355    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857118   -0.018097   16.958222    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.117445    7.376415   16.953551    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:56:23  -190.690129  -1.56
iter:   2 14:58:53  -193.576415  -1.83  -1.95
iter:   3 15:01:19  -189.564676  -2.09  -1.87
iter:   4 15:03:44  -185.240897  -2.72  -1.98
iter:   5 15:06:07  -184.718910  -3.17  -2.38
iter:   6 15:08:31  -184.578881  -3.40  -2.56
iter:   7 15:10:57  -184.528747c -3.50  -2.70
iter:   8 15:13:21  -184.500216c -3.75  -2.82
iter:   9 15:15:44  -184.497011c -4.25  -2.98
iter:  10 15:18:08  -184.494025c -4.93  -3.06
iter:  11 15:20:33  -184.489286c -4.87  -3.10
iter:  12 15:22:59  -184.487912c -4.81  -3.20
iter:  13 15:25:25  -184.487829c -4.98  -3.29
iter:  14 15:27:56  -184.485276c -5.36  -3.38
iter:  15 15:30:25  -184.486274c -5.62  -3.46
iter:  16 15:32:53  -184.485493c -5.63  -3.50
iter:  17 15:35:22  -184.484529c -5.79  -3.54
iter:  18 15:37:49  -184.484160c -5.92  -3.67
iter:  19 15:40:16  -184.484090c -6.21  -3.75
iter:  20 15:42:44  -184.483886c -6.28  -3.83
iter:  21 15:45:14  -184.484389c -6.05  -3.86
iter:  22 15:47:44  -184.484070c -6.29  -3.91
iter:  23 15:50:14  -184.484079c -6.49  -4.00c
iter:  24 15:52:44  -184.484058c -7.02  -4.11c
iter:  25 15:55:14  -184.484120c -7.27  -4.19c
iter:  26 15:57:38  -184.484082c -7.08  -4.20c
iter:  27 15:59:44  -184.484295c -7.13  -4.28c
iter:  28 16:01:51  -184.484196c -7.27  -4.30c
iter:  29 16:03:59  -184.484234c -7.64c -4.37c

Converged after 29 iterations.

Dipole moment: (-26.133238, 3.469528, -0.008597) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -316.682019
Potential:      +48.084144
External:        +0.000000
XC:             +90.095360
Entropy (-ST):   -3.438455
Local:           -4.262491
--------------------------
Free energy:   -186.203462
Extrapolated:  -184.484234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45203    1.46563
  0   476     -0.43443    1.39397
  0   477     -0.42905    1.37101
  0   478     -0.40494    1.26273

  1   475     -0.39465    1.21424
  1   476     -0.37338    1.11078
  1   477     -0.34797    0.98420
  1   478     -0.32664    0.87814


Fermi level: -0.35113

No gap

Forces in eV/Ang:
  0 Pd    0.01006    0.03630   -0.05545
  1 Pd   -0.02712    0.00014   -0.00225
  2 Pd   -0.03217    0.02321    0.02692
  3 Pd    0.00936    0.05152   -0.00136
  4 Pd    0.02485   -0.03510   -0.03025
  5 Pd    0.02565   -0.00548   -0.06779
  6 Au   -0.05527   -0.06557   -0.07548
  7 Pd    0.03979    0.09950   -0.04975
  8 Pd    0.01089    0.03623    0.07006
  9 Pd    0.04029   -0.05843    0.15295
 10 Pd   -0.11969    0.03844    0.05219
 11 Pd    0.00002   -0.00975    0.05299
 12 Pd    0.03307    0.01751   -0.04809
 13 Pd    0.02430   -0.03102   -0.01381
 14 Au   -0.00812    0.01276    0.22314
 15 Au   -0.01515   -0.03440    0.17683
 16 Pd   -0.03590   -0.05528   -0.09067
 17 Au    0.04406    0.00096   -0.25724
 18 Pd    0.04950   -0.05615   -0.00928
 19 Pd    0.02242   -0.04419   -0.08093
 20 Pd    0.11600   -0.00755    0.02404
 21 Pd   -0.00483   -0.02739   -0.05667
 22 Au   -0.19658   -0.04457   -0.15568
 23 Pd    0.03864    0.11630   -0.07981
 24 Au   -0.07555   -0.04053    0.09206
 25 Pd    0.03546    0.05090    0.06015
 26 Pd    0.02503    0.02427   -0.01871
 27 Au   -0.00296   -0.00867    0.01571
 28 Pd    0.01118   -0.01085    0.05180
 29 Pd   -0.00405   -0.02736    0.05724
 30 Pd   -0.03851   -0.01448    0.08411
 31 Pd    0.03358    0.05421    0.06375
 32 Au   -0.01160    0.01488   -0.24210
 33 Pd    0.02591    0.05818   -0.00427
 34 Pd    0.02900    0.05806   -0.03244
 35 Pd    0.00527    0.04890    0.01573
 36 Pd    0.00115   -0.02749   -0.00572
 37 Pd    0.03693    0.02556   -0.03700
 38 Pd    0.03036    0.00557   -0.05980
 39 Pd   -0.10768    0.01014   -0.16843
 40 Au    0.16856    0.10462    0.18612
 41 Pd   -0.00125   -0.14039    0.06801
 42 Pd   -0.07581    0.06144    0.04883
 43 Pd   -0.04299   -0.08757    0.00157
 44 Pd   -0.01770   -0.03400    0.03484
 45 Pd   -0.02416   -0.02108   -0.02738
 46 Pd   -0.00717    0.01131    0.03855
 47 Au    0.00763   -0.03197    0.15583
 48 Pd   -0.00211   -0.02963   -0.07570
 49 Pd   -0.03152   -0.02599   -0.06286
 50 Pd   -0.01422   -0.05147   -0.03425
 51 Pd   -0.03472   -0.04673   -0.10248
 52 Au    0.18878   -0.00739   -0.08774
 53 Pd   -0.02350   -0.04929   -0.00758
 54 Au   -0.09322    0.04155   -0.06972
 55 Au   -0.00068    0.02935   -0.06682
 56 Pd   -0.05702    0.01323    0.01140
 57 Pd   -0.06803   -0.00919    0.05362
 58 Au    0.11236   -0.00883   -0.03198
 59 Pd    0.02985    0.01153    0.00397
 60 Pd    0.02660    0.01019    0.02061
 61 Pd    0.01064    0.03993    0.07057
 62 Pd    0.00200    0.01399    0.09299
 63 Pd   -0.04664    0.02680    0.13359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716256    0.030903    9.985605    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107678    2.451050    9.997642    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518090   -0.000015   10.007686    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961551    2.474502    9.995838    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400883    3.273304   12.321888    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948069    0.839438   12.317192    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.533149    3.268051   12.305630    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121061    0.833538   12.314043    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.516084    1.640875   14.635676    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957767    4.063733   14.624647    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367683    1.650892   14.613522    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805214    4.086392   14.608453    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229346    4.934581   16.940668    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798228    2.444901   16.961565    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.392600    4.918871   17.051584    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.943960    2.437070   17.026078    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524814    4.902526    9.981978    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.962688    7.353175    9.875962    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.396677    4.892433   10.006676    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.822631    7.362761    9.980851    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207253    8.202639   12.309465    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798702    5.703814   12.301843    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.405185    8.213708   12.299225    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.971574    5.700746   12.294584    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.398804    6.553223   14.642604    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800328    9.042796   14.652033    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221070    6.543687   14.642277    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.620165    9.016086   14.658364    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392711   -0.010869   16.962070    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631231    7.355242   16.957592    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518378   -0.010092   16.964960    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.812603    7.396836   16.967258    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.372793    0.018949    9.898316    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808753    2.478375   10.010213    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876075    0.035467    9.983830    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283839    2.458252   10.014940    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696313    3.256051   12.322704    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.297468    0.858710   12.304006    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208185    3.271251   12.298481    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789537    0.862156   12.303268    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214710    1.639861   14.629919    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646063    4.102074   14.630521    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.726248    1.639087   14.614579    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.099633    4.074583   14.641432    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.510140    4.912418   16.960798    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117975    2.454993   16.939441    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704167    4.926978   16.947091    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.298476    2.461671   17.039279    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205746    4.907685    9.988925    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.610271    7.360466    9.970430    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707733    4.903763    9.988984    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112530    7.340955    9.959980    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.542691    8.212892   12.308670    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119227    5.700106   12.308282    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.038594    8.191224   12.308594    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.618050    5.709413   12.307435    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045937    6.532058   14.667590    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464605    9.019521   14.670716    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.519996    6.539133   14.656248    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.970415    9.038996   14.661626    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718411   -0.013866   16.947464    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951842    7.405331   16.980847    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855887   -0.019987   16.970097    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111542    7.380233   16.969076    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:07:05  -186.794494  -2.15
iter:   2 16:09:32  -185.237121  -2.32  -2.15
iter:   3 16:12:32  -186.011727  -2.93  -2.46
iter:   4 16:15:34  -184.636455  -3.39  -2.21
iter:   5 16:18:36  -184.577802  -4.10  -2.76
iter:   6 16:21:38  -184.559252c -4.03  -2.96
iter:   7 16:24:39  -184.552328c -4.61  -3.11
iter:   8 16:27:40  -184.549591c -4.63  -3.22
iter:   9 16:30:16  -184.548897c -5.22  -3.35
iter:  10 16:32:46  -184.550471c -5.29  -3.41
iter:  11 16:35:16  -184.552225c -5.36  -3.39
iter:  12 16:37:47  -184.547995c -5.42  -3.36
iter:  13 16:40:19  -184.547377c -5.67  -3.68
iter:  14 16:42:50  -184.547469c -6.07  -3.75
iter:  15 16:45:18  -184.547291c -6.46  -3.85
iter:  16 16:47:47  -184.547303c -6.30  -3.91
iter:  17 16:50:16  -184.548119c -6.14  -3.88
iter:  18 16:52:46  -184.547098c -6.30  -3.77
iter:  19 16:55:13  -184.546994c -6.90  -4.16c
iter:  20 16:57:43  -184.547026c -7.01  -4.20c
iter:  21 17:00:12  -184.546975c -6.93  -4.29c
iter:  22 17:02:41  -184.546983c -7.08  -4.41c
iter:  23 17:05:12  -184.547057c -7.30  -4.42c
iter:  24 17:07:41  -184.547018c -7.79c -4.43c

Converged after 24 iterations.

Dipole moment: (-27.007374, 3.379788, -0.009998) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -324.622762
Potential:      +54.671650
External:        +0.000000
XC:             +91.452118
Entropy (-ST):   -3.438562
Local:           -4.328743
--------------------------
Free energy:   -186.266299
Extrapolated:  -184.547018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45593    1.46075
  0   476     -0.43815    1.38791
  0   477     -0.43355    1.36821
  0   478     -0.40877    1.25658

  1   475     -0.39885    1.20972
  1   476     -0.37852    1.11073
  1   477     -0.35297    0.98346
  1   478     -0.32994    0.86906


Fermi level: -0.35628

No gap

Forces in eV/Ang:
  0 Pd   -0.01657   -0.02014   -0.06240
  1 Pd   -0.01198    0.01265   -0.06259
  2 Pd    0.01693    0.01187    0.00012
  3 Pd    0.01028    0.00953   -0.03039
  4 Pd   -0.06445    0.01336    0.01107
  5 Pd    0.04141   -0.04171   -0.06891
  6 Au    0.05684    0.05808    0.01947
  7 Pd   -0.00005   -0.05062    0.01122
  8 Pd    0.05489    0.01508    0.06261
  9 Pd    0.01208    0.01761    0.12441
 10 Pd   -0.01652   -0.01809    0.07970
 11 Pd   -0.02631    0.02577    0.09449
 12 Pd   -0.00971   -0.02218   -0.02202
 13 Pd   -0.00243    0.00716    0.00379
 14 Au   -0.01548    0.00932    0.10546
 15 Au    0.01398   -0.00715    0.11724
 16 Pd    0.00112   -0.01206   -0.06660
 17 Au    0.01061    0.00672   -0.15009
 18 Pd   -0.00503    0.00041   -0.05024
 19 Pd   -0.01936   -0.01713   -0.04457
 20 Pd   -0.03536   -0.00823    0.02083
 21 Pd   -0.01482    0.06813    0.00955
 22 Au   -0.00766   -0.04386   -0.06266
 23 Pd   -0.01490    0.06646   -0.05023
 24 Au   -0.02101   -0.01677    0.05399
 25 Pd   -0.03005   -0.03078   -0.06851
 26 Pd   -0.02630    0.01144   -0.04371
 27 Au    0.01638    0.01607    0.01376
 28 Pd   -0.03809    0.01135    0.05865
 29 Pd   -0.00226    0.01713    0.06881
 30 Pd    0.03168    0.00820    0.09226
 31 Pd   -0.00269   -0.01723    0.04669
 32 Au   -0.00771   -0.02551   -0.12834
 33 Pd    0.00413    0.00328   -0.08294
 34 Pd    0.00580   -0.01558   -0.03061
 35 Pd    0.01194    0.04983   -0.04928
 36 Pd   -0.01775    0.04788   -0.00681
 37 Pd   -0.02696   -0.03307    0.02143
 38 Pd    0.03962   -0.00206    0.03513
 39 Pd   -0.02093   -0.10216   -0.02711
 40 Au    0.00574   -0.01572    0.04694
 41 Pd   -0.01481   -0.06233    0.03854
 42 Pd   -0.07189    0.00743    0.07447
 43 Pd    0.02511    0.01909   -0.01627
 44 Pd    0.02422   -0.01200    0.01833
 45 Pd   -0.02002   -0.01279    0.02957
 46 Pd   -0.00058   -0.01774    0.05658
 47 Au   -0.00107   -0.02055    0.11892
 48 Pd    0.03190   -0.00372   -0.09721
 49 Pd    0.01435    0.00019   -0.05326
 50 Pd   -0.02791   -0.02779   -0.03463
 51 Pd   -0.00929    0.01597   -0.00905
 52 Au   -0.03220   -0.02130   -0.07886
 53 Pd   -0.00161    0.06363    0.00786
 54 Au    0.09703    0.03412   -0.08877
 55 Au    0.03339    0.01301   -0.01305
 56 Pd    0.01187    0.02010   -0.05498
 57 Pd    0.01372    0.00665   -0.07459
 58 Au    0.03184    0.00806   -0.02879
 59 Pd   -0.00282   -0.02927   -0.03662
 60 Pd   -0.01819    0.03570    0.05096
 61 Pd    0.00754   -0.01972    0.04235
 62 Pd    0.02144    0.02917    0.07711
 63 Pd    0.00016   -0.01356    0.08166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716308    0.033762    9.973133    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103220    2.451895    9.988710    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516224    0.002423   10.009730    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963700    2.480018    9.991072    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396276    3.273432   12.323028    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.953151    0.836400   12.305455    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.537999    3.272454   12.304039    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122470    0.832187   12.313416    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.520634    1.644580   14.646968    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960730    4.059608   14.645754    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359840    1.651556   14.623415    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.802905    4.088266   14.619680    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231219    4.934950   16.934591    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799056    2.443035   16.963136    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.392336    4.921170   17.087967    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.943288    2.432042   17.058863    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.521601    4.897217    9.967179    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.966272    7.351481    9.829088    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.400448    4.887384   10.000438    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.824494    7.357555    9.969238    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205493    8.202841   12.312124    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796876    5.707924   12.299042    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.401057    8.209290   12.282712    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972733    5.709299   12.281809    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.396260    6.549535   14.654470    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798086    9.044937   14.647403    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219244    6.544807   14.636864    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.620412    9.018765   14.664242    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390068   -0.011226   16.973510    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630445    7.354250   16.969981    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518335   -0.010898   16.982524    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.815732    7.399863   16.978216    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.370699    0.018648    9.858061    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.812002    2.483817   10.000194    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879475    0.040356    9.976254    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285697    2.466894   10.010874    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693106    3.258741   12.322394    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.297056    0.860640   12.303820    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213725    3.270436   12.298581    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781951    0.854611   12.291708    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.221451    1.641658   14.642391    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645738    4.089507   14.637743    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.717117    1.642396   14.623788    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.098540    4.071139   14.640357    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.508670    4.909253   16.965967    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113964    2.452172   16.940953    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704098    4.926671   16.955686    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.300690    2.458338   17.073391    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208743    4.905142    9.971456    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.607848    7.357944    9.956820    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704191    4.896621    9.981516    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.108846    7.337124    9.949527    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.545408    8.212751   12.293681    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117921    5.702310   12.307891    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.046573    8.197341   12.292885    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.620399    5.708812   12.301975    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044630    6.532343   14.665243    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463146    9.021379   14.667633    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.525553    6.537983   14.654345    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.972743    9.039415   14.660683    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719130   -0.010580   16.954709    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.952308    7.408698   16.993352    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857641   -0.018309   16.986631    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108584    7.380471   16.987526    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:11:19  -186.311464  -2.26
iter:   2 17:13:46  -185.341333  -2.31  -2.16
iter:   3 17:16:15  -185.726234  -3.05  -2.47
iter:   4 17:18:41  -184.635752  -3.52  -2.27
iter:   5 17:21:08  -184.604516  -4.32  -2.85
iter:   6 17:23:35  -184.590333c -4.10  -3.02
iter:   7 17:26:06  -184.585942c -4.69  -3.21
iter:   8 17:28:36  -184.585366c -5.06  -3.34
iter:   9 17:30:49  -184.584857c -5.58  -3.40
iter:  10 17:32:54  -184.588735c -5.25  -3.46
iter:  11 17:34:58  -184.586599c -5.25  -3.41
iter:  12 17:37:02  -184.584192c -5.67  -3.46
iter:  13 17:39:05  -184.583551c -6.17  -3.86
iter:  14 17:41:09  -184.583428c -6.36  -3.87
iter:  15 17:43:12  -184.583191c -6.39  -3.99
iter:  16 17:45:16  -184.583073c -6.42  -4.02c
iter:  17 17:48:01  -184.583054c -6.70  -4.18c
iter:  18 17:51:02  -184.583038c -6.73  -4.09c
iter:  19 17:53:59  -184.582955c -7.24  -4.31c
iter:  20 17:56:57  -184.583026c -6.95  -4.40c
iter:  21 17:59:54  -184.582989c -7.45c -4.52c

Converged after 21 iterations.

Dipole moment: (-27.802727, 2.602456, -0.010222) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -334.636171
Potential:      +62.970001
External:        +0.000000
XC:             +93.172112
Entropy (-ST):   -3.432415
Local:           -4.372723
--------------------------
Free energy:   -186.299196
Extrapolated:  -184.582989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46190    1.45848
  0   476     -0.44446    1.38695
  0   477     -0.43974    1.36668
  0   478     -0.41552    1.25754

  1   475     -0.40395    1.20278
  1   476     -0.38391    1.10506
  1   477     -0.35877    0.97973
  1   478     -0.33467    0.86015


Fermi level: -0.36282

No gap

Forces in eV/Ang:
  0 Pd   -0.02397   -0.03586   -0.03213
  1 Pd    0.02283    0.00801   -0.01863
  2 Pd    0.02540   -0.00980   -0.02098
  3 Pd    0.00385   -0.02265   -0.03017
  4 Pd   -0.00851    0.02626    0.04372
  5 Pd    0.02127   -0.03056   -0.01519
  6 Au    0.02994    0.03935    0.04289
  7 Pd   -0.01796   -0.01414    0.03200
  8 Pd    0.03061   -0.01339    0.01935
  9 Pd    0.00299    0.05696    0.05984
 10 Pd    0.05363   -0.02929    0.03917
 11 Pd   -0.03823    0.01247    0.03719
 12 Pd   -0.02177   -0.02742    0.00773
 13 Pd   -0.01509    0.02088    0.03118
 14 Au   -0.01277    0.00242    0.03047
 15 Au    0.01698    0.02333    0.06096
 16 Pd    0.01183    0.02918   -0.02156
 17 Au   -0.01909    0.00380   -0.04554
 18 Pd   -0.02375    0.03693   -0.04289
 19 Pd   -0.02199    0.00401   -0.02545
 20 Pd   -0.00422   -0.02047   -0.01457
 21 Pd    0.00360    0.02062    0.01801
 22 Au    0.00245   -0.02733   -0.02072
 23 Pd   -0.02753    0.02906   -0.01591
 24 Au   -0.00274    0.00222    0.01288
 25 Pd   -0.03216   -0.04071   -0.02468
 26 Pd   -0.00892    0.01017   -0.01152
 27 Au    0.01649   -0.01332   -0.01339
 28 Pd   -0.01082    0.00132    0.02755
 29 Pd    0.00378    0.01977    0.01210
 30 Pd    0.02693    0.00173    0.02954
 31 Pd   -0.01793   -0.03141    0.00080
 32 Au    0.00981   -0.01936   -0.04451
 33 Pd   -0.00800   -0.03912   -0.04344
 34 Pd   -0.01215   -0.03683   -0.03342
 35 Pd   -0.00172   -0.00307   -0.04946
 36 Pd    0.04209    0.02363   -0.00281
 37 Pd   -0.03480   -0.05450    0.01589
 38 Pd   -0.05569   -0.00068    0.04970
 39 Pd    0.02908   -0.01969    0.02799
 40 Au   -0.09784   -0.06094   -0.01832
 41 Pd   -0.00933    0.03840    0.02380
 42 Pd    0.00199   -0.02512    0.04282
 43 Pd    0.04233    0.06407   -0.00661
 44 Pd    0.02866    0.00796    0.00783
 45 Pd    0.00862    0.00636    0.05078
 46 Pd    0.00190   -0.01632    0.01851
 47 Au   -0.02770    0.00821    0.06275
 48 Pd    0.02054    0.02127   -0.03242
 49 Pd    0.02600    0.01372   -0.01079
 50 Pd   -0.00171    0.02546   -0.02229
 51 Pd    0.01965    0.02015   -0.01072
 52 Au   -0.01574   -0.03389   -0.05724
 53 Pd    0.02382    0.06047   -0.02140
 54 Au    0.01048    0.00017   -0.04847
 55 Au    0.00622    0.04036   -0.00219
 56 Pd    0.02725    0.02852   -0.02423
 57 Pd    0.04779   -0.00862   -0.03522
 58 Au   -0.02507    0.03390    0.00933
 59 Pd   -0.03186   -0.06104   -0.03206
 60 Pd   -0.01743    0.00206    0.02882
 61 Pd   -0.00546   -0.03434    0.00382
 62 Pd   -0.00055    0.00439    0.01324
 63 Pd    0.02749   -0.01710   -0.02310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713795    0.031258    9.964975    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104392    2.452929    9.984415    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517903    0.002094   10.008161    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964896    2.479675    9.986063    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.395426    3.276079   12.328475    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957142    0.832286   12.299813    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.541550    3.276883   12.307471    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121212    0.832491   12.316377    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525066    1.644370   14.653177    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962492    4.064136   14.660524    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362594    1.649006   14.630946    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797732    4.089802   14.627089    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229828    4.932365   16.933155    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797804    2.444409   16.967536    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.390887    4.922311   17.106431    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.944649    2.432826   17.078937    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.521365    4.898513    9.959126    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.965497    7.351129    9.805265    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.399641    4.889438    9.993630    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.823197    7.355898    9.961471    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206721    8.200386   12.311028    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796961    5.710020   12.299272    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.397385    8.204597   12.273134    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970522    5.716177   12.274990    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.394484    6.548287   14.660587    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794293    9.041998   14.645008    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218403    6.546578   14.634164    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622170    9.017545   14.664667    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.388797   -0.011649   16.980715    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630633    7.355602   16.975347    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.520453   -0.011407   16.991927    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.815156    7.398158   16.982232    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.371202    0.016901    9.836608    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.812479    2.481559    9.992770    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879467    0.038692    9.969305    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285955    2.469206   10.004373    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697809    3.261217   12.322018    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293583    0.855554   12.304745    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207991    3.270152   12.303349    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781889    0.851979   12.289300    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.213436    1.636233   14.646105    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644784    4.089384   14.643543    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714725    1.641039   14.631621    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.102367    4.076444   14.639535    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.510921    4.908916   16.968995    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113725    2.451954   16.946996    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704241    4.925059   16.960468    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.298095    2.458228   17.093907    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211707    4.906614    9.961963    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.609463    7.358383    9.950640    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703138    4.897183    9.976145    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.109739    7.337175    9.942885    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.547779    8.208773   12.281283    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120240    5.708671   12.304636    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.047241    8.199404   12.281848    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.621219    5.713850   12.299005    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046589    6.535789   14.662812    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467524    9.020694   14.664564    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.525092    6.541601   14.655176    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.969989    9.032590   14.657191    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717994   -0.009849   16.960216    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951714    7.406630   16.998585    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857706   -0.017688   16.994032    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110373    7.379061   16.991365    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:04:13  -185.347766  -2.69
iter:   2 18:07:10  -184.972177  -2.69  -2.36
iter:   3 18:09:44  -184.946582c -3.47  -2.63
iter:   4 18:12:14  -184.620385c -4.00  -2.51
iter:   5 18:14:43  -184.605348c -4.68  -3.03
iter:   6 18:17:08  -184.599950c -4.57  -3.23
iter:   7 18:19:35  -184.598142c -5.04  -3.40
iter:   8 18:22:02  -184.597241c -5.34  -3.51
iter:   9 18:24:27  -184.597367c -5.98  -3.60
iter:  10 18:26:50  -184.598017c -5.74  -3.65
iter:  11 18:29:19  -184.597763c -5.68  -3.60
iter:  12 18:31:45  -184.596940c -6.12  -3.70
iter:  13 18:34:08  -184.596756c -6.63  -4.00c
iter:  14 18:36:32  -184.596560c -6.72  -4.06c
iter:  15 18:38:57  -184.596683c -6.51  -4.15c
iter:  16 18:41:22  -184.596361c -6.76  -4.22c
iter:  17 18:43:46  -184.596367c -7.11  -4.33c
iter:  18 18:46:09  -184.596359c -7.28  -4.42c
iter:  19 18:48:33  -184.596323c -7.62c -4.54c

Converged after 19 iterations.

Dipole moment: (-27.900565, 2.489552, -0.010236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -341.017122
Potential:      +68.314854
External:        +0.000000
XC:             +94.201079
Entropy (-ST):   -3.427580
Local:           -4.381345
--------------------------
Free energy:   -186.310113
Extrapolated:  -184.596323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46568    1.46088
  0   476     -0.44799    1.38846
  0   477     -0.44353    1.36935
  0   478     -0.41976    1.26251

  1   475     -0.40642    1.19941
  1   476     -0.38622    1.10078
  1   477     -0.36213    0.98068
  1   478     -0.33711    0.85657


Fermi level: -0.36600

No gap

Forces in eV/Ang:
  0 Pd   -0.00702   -0.01271   -0.00013
  1 Pd    0.02524   -0.00500    0.02030
  2 Pd    0.00793   -0.00876   -0.01012
  3 Pd    0.00238   -0.02087    0.00839
  4 Pd   -0.01215    0.01619    0.01759
  5 Pd    0.00446    0.01025    0.00728
  6 Au    0.03750    0.00374    0.02357
  7 Pd   -0.01372   -0.01164    0.01479
  8 Pd    0.01895   -0.00998    0.01484
  9 Pd   -0.00151    0.02105    0.01760
 10 Pd    0.00152   -0.01357    0.01942
 11 Pd   -0.01884    0.00722    0.02105
 12 Pd   -0.01665   -0.00830    0.01963
 13 Pd   -0.01354    0.01617    0.04062
 14 Au   -0.00059    0.00271    0.00365
 15 Au    0.00574    0.01337    0.00703
 16 Pd    0.01509    0.01542    0.00566
 17 Au   -0.01372    0.00209   -0.01214
 18 Pd   -0.01332    0.01938   -0.00541
 19 Pd   -0.01024    0.01301   -0.01025
 20 Pd   -0.03354    0.00860   -0.02680
 21 Pd   -0.00266   -0.00424    0.00155
 22 Au    0.04284    0.00008   -0.00110
 23 Pd   -0.00411   -0.01556    0.00094
 24 Au    0.00641    0.00392   -0.01785
 25 Pd   -0.01266   -0.01891    0.00034
 26 Pd    0.00008    0.00180    0.01459
 27 Au    0.00844   -0.00176   -0.01075
 28 Pd    0.00415   -0.00598   -0.00061
 29 Pd    0.00528    0.00285   -0.01490
 30 Pd    0.01035   -0.00045   -0.01781
 31 Pd   -0.01093   -0.01921   -0.01089
 32 Au    0.01259   -0.00225    0.00511
 33 Pd   -0.01249   -0.02435    0.00619
 34 Pd   -0.01172   -0.02032   -0.02911
 35 Pd   -0.00431   -0.02193    0.00591
 36 Pd   -0.00484    0.00363    0.00715
 37 Pd   -0.01009    0.00157    0.00418
 38 Pd   -0.01097    0.00880    0.01816
 39 Pd    0.01629   -0.00323    0.00297
 40 Au   -0.01264   -0.01402   -0.00944
 41 Pd   -0.00172    0.01805   -0.00744
 42 Pd   -0.00645   -0.00529    0.02481
 43 Pd    0.01681    0.02952    0.01309
 44 Pd    0.01138    0.00969    0.01264
 45 Pd    0.00980    0.00963    0.02535
 46 Pd    0.00077   -0.00763   -0.00739
 47 Au   -0.02137    0.00405   -0.00474
 48 Pd    0.00061    0.00616    0.01958
 49 Pd    0.01173    0.01737   -0.01606
 50 Pd    0.00882    0.02311   -0.00418
 51 Pd    0.01801    0.01759   -0.03153
 52 Au   -0.03680   -0.00996   -0.02859
 53 Pd    0.01065    0.02652   -0.02701
 54 Au    0.01739    0.01529   -0.01086
 55 Au    0.00097   -0.02917    0.00819
 56 Pd    0.00994    0.01556   -0.00504
 57 Pd    0.01124   -0.02578   -0.02259
 58 Au   -0.02164    0.01681   -0.00052
 59 Pd   -0.01504   -0.02141   -0.00935
 60 Pd   -0.01531   -0.00915    0.00001
 61 Pd   -0.00559   -0.01622    0.00314
 62 Pd   -0.00041   -0.00704   -0.01181
 63 Pd    0.01468   -0.00808   -0.03755

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    41.779    41.779   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    220.039   220.039   1.1% |
Hamiltonian:                                24.931     0.127   0.0% |
 Atomic:                                     2.780     1.368   0.0% |
  XC Correction:                             1.412     1.412   0.0% |
 Calculate atomic Hamiltonians:             16.914    16.914   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 5.039     5.039   0.0% |
LCAO initialization:                       281.350     0.387   0.0% |
 LCAO eigensolver:                          10.777     0.006   0.0% |
  Calculate projections:                     0.195     0.195   0.0% |
  DenseAtomicCorrection:                     0.125     0.125   0.0% |
  Distribute overlap matrix:                 0.117     0.117   0.0% |
  Orbital Layouts:                           2.652     2.652   0.0% |
  Potential matrix:                          7.580     7.580   0.0% |
  Sum over cells:                            0.101     0.101   0.0% |
 LCAO to grid:                             267.361   267.361   1.3% ||
 Set positions (LCAO WFS):                   2.825     0.557   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.847     1.847   0.0% |
  ST tci:                                    0.342     0.342   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.894     0.894   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                               19205.391   714.879   3.6% ||
 Davidson:                               16584.465  3327.356  16.8% |------|
  Apply H:                                1390.649  1363.571   6.9% |--|
   HMM T:                                   27.078    27.078   0.1% |
  Subspace diag:                          2661.621     0.043   0.0% |
   calc_h_matrix:                         1860.612   513.360   2.6% ||
    Apply H:                              1347.252  1319.469   6.6% |--|
     HMM T:                                 27.783    27.783   0.1% |
   diagonalize:                             57.770    57.770   0.3% |
   rotate_psi:                             743.196   743.196   3.7% ||
  calc. matrices:                         5873.741  3140.320  15.8% |-----|
   Apply H:                               2733.421  2679.039  13.5% |----|
    HMM T:                                  54.382    54.382   0.3% |
  diagonalize:                            1877.882  1877.882   9.5% |---|
  rotate_psi:                             1453.215  1453.215   7.3% |--|
 Density:                                 1226.050     0.009   0.0% |
  Atomic density matrices:                   3.078     3.078   0.0% |
  Mix:                                     495.524   495.524   2.5% ||
  Multipole moments:                         0.148     0.148   0.0% |
  Pseudo density:                          727.291   727.283   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              617.079     2.854   0.0% |
  Atomic:                                   91.669    56.792   0.3% |
   XC Correction:                           34.877    34.877   0.2% |
  Calculate atomic Hamiltonians:           398.500   398.500   2.0% ||
  Communicate:                               0.338     0.338   0.0% |
  Poisson:                                   1.535     1.535   0.0% |
  XC 3D grid:                              122.183   122.183   0.6% |
 Orthonormalize:                            62.918     0.003   0.0% |
  calc_s_matrix:                            11.659    11.659   0.1% |
  inverse-cholesky:                          0.996     0.996   0.0% |
  projections:                              34.169    34.169   0.2% |
  rotate_psi_s:                             16.091    16.091   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      75.182    75.182   0.4% |
-------------------------------------------------------------------
Total:                                             19849.619 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 18:49:14 2023
