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

User:   lacmarco@node428.cluster
Date:   Mon Mar 27 12:46:58 2023
Arch:   x86_64
Pid:    3507
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: -13577760.494947

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: 252.39 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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 Pd     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 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 12:54:42  -235.015018
iter:   2 12:57:39  -217.925732  -1.31  -1.20
iter:   3 13:00:38  -206.608144  -1.39  -1.27
iter:   4 13:03:40  -225.797647  -0.72  -1.34
iter:   5 13:06:44  -192.744042  -1.22  -1.43
iter:   6 13:09:46  -186.087182  -1.94  -1.76
iter:   7 13:12:45  -185.019972  -2.35  -1.81
iter:   8 13:15:46  -183.386223  -2.14  -1.87
iter:   9 13:18:48  -181.805754  -2.35  -1.94
iter:  10 13:21:52  -181.581725  -2.74  -2.08
iter:  11 13:24:53  -181.421955c -2.94  -2.16
iter:  12 13:27:53  -181.282036c -3.38  -2.25
iter:  13 13:30:56  -181.113405c -2.86  -2.34
iter:  14 13:34:01  -181.099126c -3.61  -2.53
iter:  15 13:37:04  -181.098363c -3.73  -2.64
iter:  16 13:40:06  -181.057079c -4.06  -2.66
iter:  17 13:43:10  -181.053809c -4.05  -2.78
iter:  18 13:46:13  -181.036401c -4.31  -2.84
iter:  19 13:49:17  -181.034413c -4.61  -2.98
iter:  20 13:52:23  -181.033942c -4.66  -3.03
iter:  21 13:55:23  -181.034566c -4.98  -3.15
iter:  22 13:58:21  -181.035640c -5.07  -3.20
iter:  23 14:01:18  -181.031717c -5.36  -3.27
iter:  24 14:04:15  -181.031433c -5.47  -3.43
iter:  25 14:07:14  -181.030854c -5.42  -3.54
iter:  26 14:10:25  -181.030786c -5.90  -3.66
iter:  27 14:13:26  -181.030783c -5.88  -3.72
iter:  28 14:16:31  -181.030887c -6.22  -3.73
iter:  29 14:19:34  -181.030463c -6.35  -3.79
iter:  30 14:22:35  -181.030377c -6.40  -3.89
iter:  31 14:25:35  -181.030197c -6.38  -3.99
iter:  32 14:28:39  -181.030133c -6.47  -4.13c
iter:  33 14:31:43  -181.030053c -6.90  -4.26c
iter:  34 14:34:46  -181.030143c -6.95  -4.34c
iter:  35 14:37:45  -181.029966c -7.28  -4.25c
iter:  36 14:40:47  -181.029973c -7.78c -4.51c

Converged after 36 iterations.

Dipole moment: (-29.919367, 1.292200, 0.065340) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -301.282007
Potential:      +34.278815
External:        +0.000000
XC:             +92.187323
Entropy (-ST):   -3.517706
Local:           -4.455251
--------------------------
Free energy:   -182.788826
Extrapolated:  -181.029973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49775    1.42674
  0   470     -0.48980    1.39369
  0   471     -0.47948    1.34922
  0   472     -0.46215    1.27099

  1   469     -0.44950    1.21145
  1   470     -0.43245    1.12869
  1   471     -0.41639    1.04909
  1   472     -0.39437    0.93908


Fermi level: -0.40657

No gap

Forces in eV/Ang:
  0 Pd    0.10863    0.23479   -0.07245
  1 Pd   -0.00687    0.01285    0.12701
  2 Pd   -0.07181    0.12395    0.08281
  3 Pd   -0.15375   -0.01389    0.11463
  4 Pd   -0.21220    0.11009   -0.10159
  5 Pd   -0.08074   -0.02238   -0.06732
  6 Pd   -0.05387    0.00075   -0.00096
  7 Pd    0.08809    0.26266   -0.06527
  8 Pd   -0.04933    0.13564   -0.07570
  9 Pd   -0.10387   -0.01833    0.04280
 10 Au   -0.36669   -0.11977    0.05069
 11 Au   -0.12877    0.35952    0.38008
 12 Pd    0.18611    0.03179   -0.09062
 13 Pd    0.04845   -0.05265    0.13122
 14 Pd   -0.08129   -0.11230   -0.07300
 15 Pd   -0.01875   -0.26335    0.05951
 16 Au    0.19923   -0.15140   -0.81902
 17 Pd    0.01325    0.00467    0.05726
 18 Pd    0.08546   -0.02997   -0.07303
 19 Pd    0.16780    0.02252    0.05217
 20 Pd    0.14070   -0.13950   -0.18480
 21 Au    0.26753    0.18653   -0.22645
 22 Pd   -0.05912   -0.49370    0.09337
 23 Au   -0.04411   -0.48750    0.36270
 24 Au    0.25408    0.26476    0.21079
 25 Pd    0.29048   -0.05735   -0.01036
 26 Pd    0.09837   -0.12866   -0.04693
 27 Pd   -0.03279   -0.07474    0.01580
 28 Pd   -0.01545   -0.02500   -0.13872
 29 Pd    0.05740    0.04489    0.02792
 30 Pd    0.22407    0.02517    0.06161
 31 Pd   -0.11150    0.11753    0.03262
 32 Au   -0.00066   -0.00682   -0.38103
 33 Pd    0.07281    0.21716   -0.10509
 34 Pd    0.17099   -0.02405    0.10135
 35 Pd    0.01525    0.00755    0.05917
 36 Pd    0.08490    0.29968   -0.08134
 37 Pd    0.25090    0.10536   -0.16307
 38 Pd   -0.07909   -0.05451   -0.08521
 39 Au    0.33991   -0.17754    0.03375
 40 Pd    0.23880    0.15691   -0.03533
 41 Pd    0.06909    0.17269   -0.05606
 42 Pd   -0.08390   -0.07596   -0.22133
 43 Au    0.01804   -0.16923    0.29233
 44 Pd   -0.03649   -0.06915   -0.07809
 45 Pd   -0.17644   -0.02102   -0.10412
 46 Pd    0.07663    0.06081    0.04570
 47 Pd    0.00491    0.03406    0.07905
 48 Au   -0.19026   -0.00030   -0.43683
 49 Pd    0.00717   -0.24883    0.08225
 50 Au   -0.12153   -0.07384   -0.65900
 51 Au   -0.25500    0.17088    0.43335
 52 Pd   -0.10619   -0.31172    0.26708
 53 Pd   -0.16603    0.09378    0.37794
 54 Pd   -0.00838   -0.13714    0.24779
 55 Pd   -0.04664   -0.00063   -0.07246
 56 Pd   -0.10843   -0.23793    0.11838
 57 Pd   -0.22173   -0.07972   -0.13365
 58 Pd   -0.17105    0.20663    0.08914
 59 Pd    0.01527    0.15074    0.08061
 60 Au    0.00884    0.09612    0.45873
 61 Pd   -0.05986    0.03990    0.07020
 62 Pd   -0.18875    0.12704   -0.08805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.713135    0.023479    9.992755    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120350    2.458657   10.012701    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532620    0.012395   10.008281    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943190    2.455983   10.011463    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356109    3.287505   12.306674    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950491    0.816886   12.310101    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534413    3.276571   12.316736    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129845    0.845390   12.310305    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534868    1.651812   14.626095    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948178    4.093787   14.637945    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.340660    1.626271   14.638734    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.783216    4.131572   14.671673    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233470    4.917923   16.941436    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800939    2.452107   16.963620    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.950436    2.446142   16.943198    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.537926    4.888409   10.005951    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.978488    7.356976    9.918098    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378654    4.915211   10.005726    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.804640    7.369119    9.992697    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.231638    8.193492   12.322050    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.810164    5.719918   12.298353    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.404082    8.209893   12.294187    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.952653    5.684498   12.326170    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.372919    6.504243   14.669936    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.821502    9.036840   14.654744    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.243906    6.547257   14.632629    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.643459    8.997498   14.628972    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374050   -0.007474   16.952078    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.632078    7.369616   16.936626    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545540    0.004489   16.953290    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.818500    7.374633   16.956659    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.366179    0.011753   10.003262    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.796028    2.456690    9.961897    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872024    0.021716    9.989491    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.300606    2.454967   10.010135    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.703797    3.277251   12.322749    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.291998    0.849092   12.308698    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.239948    3.287032   12.300526    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.788185    0.813673   12.308311    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.248849    1.620494   14.637040    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.657503    4.111311   14.630132    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.709181    1.655517   14.628059    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.112647    4.088024   14.611532    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.541604    4.897821   16.979731    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.117387    2.450457   16.942689    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.684628    4.912642   16.940085    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.291170    2.463453   16.955068    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215349    4.918150   10.007905    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.614597    7.372086    9.956317    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702989    4.889861   10.008225    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.108883    7.364733    9.934100    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.514301    8.208328   12.360167    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.110417    5.702696   12.343540    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.035784    8.200618   12.354626    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632785    5.720154   12.341612    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.047723    6.552929   14.626419    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.460308    8.986571   14.645503    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.517628    6.545020   14.620300    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.941460    9.031027   14.642579    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.703799    0.015074   16.958559    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.959449    7.381728   16.996371    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858757    0.003990   16.957517    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.102161    7.384820   16.941693    ( 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 14:45:14  -190.676752  -1.45
iter:   2 14:48:18  -190.808644  -1.65  -1.86
iter:   3 14:51:21  -188.713681  -1.99  -1.86
iter:   4 14:54:23  -182.407303  -2.52  -1.89
iter:   5 14:57:24  -181.627051  -3.12  -2.29
iter:   6 15:00:30  -181.475880  -3.30  -2.52
iter:   7 15:03:32  -181.391485c -3.48  -2.62
iter:   8 15:06:34  -181.351674c -3.76  -2.76
iter:   9 15:09:37  -181.344383c -4.02  -2.91
iter:  10 15:12:40  -181.339140c -4.60  -3.02
iter:  11 15:15:46  -181.334805c -4.65  -3.09
iter:  12 15:18:51  -181.352491c -4.73  -3.18
iter:  13 15:21:54  -181.331967c -4.66  -3.03
iter:  14 15:25:02  -181.331004c -5.30  -3.37
iter:  15 15:28:05  -181.330994c -5.42  -3.44
iter:  16 15:31:06  -181.330569c -5.45  -3.55
iter:  17 15:34:08  -181.329747c -5.64  -3.65
iter:  18 15:37:08  -181.330605c -5.76  -3.76
iter:  19 15:40:13  -181.329416c -6.11  -3.61
iter:  20 15:43:14  -181.329195c -6.31  -3.87
iter:  21 15:46:16  -181.329225c -6.26  -3.95
iter:  22 15:49:25  -181.329309c -6.28  -4.04c
iter:  23 15:52:31  -181.329257c -6.73  -4.16c
iter:  24 15:55:38  -181.329307c -7.01  -4.21c
iter:  25 15:58:47  -181.329354c -7.12  -4.17c
iter:  26 16:01:49  -181.329342c -7.24  -4.22c
iter:  27 16:04:54  -181.329384c -7.43c -4.33c

Converged after 27 iterations.

Dipole moment: (-35.763195, -2.366943, 0.073273) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -318.344515
Potential:      +49.213934
External:        +0.000000
XC:             +94.000105
Entropy (-ST):   -3.523389
Local:           -4.437213
--------------------------
Free energy:   -183.091078
Extrapolated:  -181.329384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50017    1.41466
  0   470     -0.49390    1.38838
  0   471     -0.48391    1.34518
  0   472     -0.46514    1.25998

  1   469     -0.45529    1.21349
  1   470     -0.43781    1.12872
  1   471     -0.42283    1.05450
  1   472     -0.40152    0.94803


Fermi level: -0.41192

No gap

Forces in eV/Ang:
  0 Pd    0.04856    0.09866   -0.08299
  1 Pd   -0.00690    0.01887    0.03282
  2 Pd   -0.05809    0.04628    0.04094
  3 Pd   -0.07525   -0.00941    0.04823
  4 Pd    0.06176   -0.06884    0.01676
  5 Pd   -0.05060    0.02026   -0.00943
  6 Pd   -0.04809   -0.06010    0.02083
  7 Pd    0.04802    0.11379    0.02610
  8 Pd   -0.04884    0.08839   -0.05740
  9 Pd   -0.16122   -0.08254    0.10498
 10 Au    0.12065    0.03260   -0.03878
 11 Au    0.06492   -0.25095    0.13255
 12 Pd    0.13719    0.00839    0.00890
 13 Pd    0.03631   -0.06612   -0.00672
 14 Pd   -0.05450   -0.08212    0.00787
 15 Pd   -0.03834   -0.07299    0.05151
 16 Au   -0.05131   -0.00387   -0.22643
 17 Pd    0.01082   -0.02488   -0.00604
 18 Pd    0.04628    0.01925   -0.07765
 19 Pd    0.07567   -0.02480   -0.00530
 20 Pd    0.01705   -0.01099    0.01964
 21 Au   -0.07629   -0.06762    0.03507
 22 Pd   -0.02688    0.08186   -0.03604
 23 Au   -0.09548    0.21326    0.14069
 24 Au   -0.06502   -0.06189   -0.00236
 25 Pd    0.03507    0.05505   -0.04167
 26 Pd    0.00352   -0.02799    0.04445
 27 Pd   -0.02974   -0.03168    0.04450
 28 Pd    0.01091    0.00668   -0.05669
 29 Pd    0.08411    0.03848    0.05771
 30 Pd    0.13292    0.04104    0.01534
 31 Pd   -0.06658   -0.00899    0.05193
 32 Au   -0.00780    0.03934   -0.18214
 33 Pd    0.07054   -0.03107    0.01062
 34 Pd    0.09119    0.01642   -0.00734
 35 Pd    0.02316    0.00227    0.01366
 36 Pd    0.06142    0.05776   -0.05950
 37 Pd   -0.03784    0.00237    0.03976
 38 Pd   -0.06346    0.15004    0.00199
 39 Au   -0.16317    0.17562   -0.02933
 40 Pd    0.01754   -0.02642   -0.01338
 41 Pd    0.08409    0.07308   -0.02478
 42 Pd    0.02738   -0.02095    0.04595
 43 Au   -0.06450   -0.01931    0.10792
 44 Pd   -0.02720   -0.01316   -0.06471
 45 Pd   -0.00837    0.00057   -0.07557
 46 Pd    0.03901    0.04893    0.03720
 47 Pd    0.04733   -0.00613    0.00688
 48 Au    0.00467   -0.01757   -0.15140
 49 Pd   -0.01404   -0.07772    0.09858
 50 Au    0.01426   -0.02146   -0.14474
 51 Au    0.08595   -0.11917   -0.27361
 52 Pd   -0.06783    0.01750   -0.07958
 53 Pd   -0.06350   -0.09274   -0.09293
 54 Pd    0.04626    0.03442   -0.03865
 55 Pd    0.02219   -0.04495    0.01314
 56 Pd   -0.10051    0.02985    0.17637
 57 Pd   -0.01362   -0.10357    0.15509
 58 Pd    0.17048   -0.13304    0.07292
 59 Pd   -0.00827    0.07921    0.04595
 60 Au   -0.04232    0.06906    0.19677
 61 Pd   -0.04691    0.01956    0.10245
 62 Pd   -0.06945   -0.01495   -0.03746

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.720447    0.038618    9.982529    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119482    2.460909   10.018718    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525039    0.019774   10.014270    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.932151    2.454710   10.018861    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358380    3.282438   12.306407    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943523    0.818578   12.307754    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.528249    3.270233   12.318919    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136688    0.862687   12.311755    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528716    1.663876   14.618510    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.929054    4.084695   14.649900    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.346056    1.627314   14.635652    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.787495    4.112259   14.693308    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.251705    4.919447   16.940559    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805748    2.444061   16.965542    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943044    2.435209   16.942566    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.533497    4.875410   10.012590    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.977062    7.353530    9.877733    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380064    4.912675   10.006236    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.811246    7.370553    9.983024    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.243003    8.191323   12.322536    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.814789    5.715959   12.296721    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.401386    8.206488   12.293351    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.948625    5.683246   12.324233    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.361942    6.517004   14.692083    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.819726    9.035609   14.658724    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.253441    6.551926   14.628017    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.645805    8.991959   14.632729    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370249   -0.012322   16.957099    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.632921    7.369821   16.927851    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.555582    0.009457   16.959950    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.837045    7.379476   16.959516    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.356904    0.013161   10.009406    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.795190    2.460711    9.935001    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.880941    0.022788    9.988505    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.313675    2.456220   10.011392    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706550    3.277643   12.325380    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.300193    0.861210   12.300777    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.240982    3.289396   12.301457    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.779890    0.828439   12.306812    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.238421    1.635495   14.634617    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.664148    4.111666   14.628009    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.719455    1.666706   14.624315    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.113857    4.084286   14.611949    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.535148    4.892384   16.997003    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.113780    2.447680   16.934282    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.680203    4.912280   16.930008    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.296831    2.469845   16.959916    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220450    4.918185   10.010218    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.611274    7.370223    9.931550    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701648    4.876654   10.020295    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.107953    7.360983    9.905580    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.518269    8.199160   12.339940    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.101117    5.698292   12.340487    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.025741    8.192697   12.352386    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.637507    5.721041   12.342498    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049133    6.548165   14.626355    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.447509    8.984952   14.666521    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.511739    6.532473   14.634012    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.956048    9.021110   14.652075    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.703230    0.026471   16.965033    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.955154    7.390957   17.026372    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.852597    0.006858   16.969755    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.091033    7.385789   16.935967    ( 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 16:09:21  -184.047196  -2.08
iter:   2 16:12:25  -185.481017  -2.15  -2.14
iter:   3 16:15:27  -183.957682  -2.45  -2.04
iter:   4 16:18:34  -181.597207  -3.12  -2.11
iter:   5 16:21:42  -181.437925  -3.84  -2.66
iter:   6 16:24:54  -181.412871c -4.07  -2.91
iter:   7 16:27:57  -181.404410c -4.49  -3.03
iter:   8 16:31:00  -181.397756c -4.35  -3.12
iter:   9 16:34:01  -181.399747c -4.79  -3.29
iter:  10 16:37:02  -181.396253c -5.25  -3.29
iter:  11 16:40:02  -181.394587c -5.37  -3.41
iter:  12 16:43:01  -181.394128c -5.40  -3.55
iter:  13 16:46:12  -181.393949c -5.59  -3.68
iter:  14 16:49:22  -181.393734c -5.96  -3.78
iter:  15 16:52:33  -181.393625c -6.09  -3.90
iter:  16 16:55:42  -181.394115c -6.06  -3.99
iter:  17 16:58:53  -181.393523c -6.32  -3.80
iter:  18 17:02:02  -181.393355c -6.53  -4.11c
iter:  19 17:05:13  -181.393403c -6.91  -4.27c
iter:  20 17:08:16  -181.393370c -7.07  -4.34c
iter:  21 17:11:27  -181.393363c -7.23  -4.43c
iter:  22 17:14:37  -181.393383c -7.50c -4.51c

Converged after 22 iterations.

Dipole moment: (-35.790610, -4.123431, 0.080440) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -321.796422
Potential:      +52.018589
External:        +0.000000
XC:             +94.651084
Entropy (-ST):   -3.520845
Local:           -4.506211
--------------------------
Free energy:   -183.153805
Extrapolated:  -181.393383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50411    1.41587
  0   470     -0.49613    1.38233
  0   471     -0.48543    1.33572
  0   472     -0.46649    1.24922

  1   469     -0.45621    1.20045
  1   470     -0.44171    1.12996
  1   471     -0.42644    1.05429
  1   472     -0.40778    0.96106


Fermi level: -0.41557

No gap

Forces in eV/Ang:
  0 Pd    0.01701   -0.03112   -0.03509
  1 Pd    0.00010    0.01569   -0.04389
  2 Pd   -0.03001   -0.01739    0.00221
  3 Pd   -0.00173   -0.00052    0.00233
  4 Pd    0.05648   -0.00257    0.03107
  5 Pd    0.00296   -0.00748    0.05390
  6 Pd    0.02252    0.04260    0.02646
  7 Pd   -0.03020   -0.08872    0.04025
  8 Pd    0.02860   -0.06531    0.00260
  9 Pd    0.01492    0.01767    0.03672
 10 Au    0.00226   -0.00524   -0.00139
 11 Au   -0.06894    0.06967    0.00410
 12 Pd    0.07077    0.00629    0.02340
 13 Pd    0.01004   -0.06090    0.05295
 14 Pd   -0.01363   -0.05368    0.02183
 15 Pd   -0.01569    0.02153    0.01842
 16 Au   -0.00808    0.01322   -0.10266
 17 Pd   -0.00322   -0.00008   -0.00855
 18 Pd   -0.02844    0.03241   -0.02687
 19 Pd   -0.05069   -0.00768   -0.04351
 20 Pd   -0.05369    0.01481    0.12200
 21 Au   -0.03761   -0.03934   -0.05248
 22 Pd    0.00974    0.10502    0.00048
 23 Au    0.00712   -0.02348    0.04028
 24 Au   -0.01115   -0.00981   -0.03453
 25 Pd   -0.10797   -0.03329   -0.04692
 26 Pd   -0.04018    0.07190    0.01183
 27 Pd   -0.02329    0.02329    0.07047
 28 Pd    0.02091    0.01053    0.00943
 29 Pd    0.01981    0.01882    0.01633
 30 Pd    0.05161    0.05033    0.02103
 31 Pd   -0.00735   -0.02945    0.03278
 32 Au    0.01315    0.00489   -0.08919
 33 Pd    0.01795   -0.03742    0.01447
 34 Pd   -0.01184    0.02436   -0.04748
 35 Pd   -0.01277    0.02365    0.02179
 36 Pd   -0.00382   -0.07596    0.03893
 37 Pd   -0.06906    0.00301   -0.00348
 38 Pd    0.02054    0.00606   -0.02668
 39 Au    0.02899   -0.06310   -0.01185
 40 Pd   -0.03581   -0.03462   -0.03314
 41 Pd   -0.05571   -0.03977   -0.00637
 42 Pd    0.01966    0.05004    0.05915
 43 Au   -0.05349    0.02061    0.09724
 44 Pd   -0.00302    0.00129   -0.00569
 45 Pd    0.05818    0.00337   -0.01483
 46 Pd   -0.00167    0.00474    0.00507
 47 Pd    0.03266   -0.02009   -0.01765
 48 Au    0.04576   -0.00840   -0.08569
 49 Pd   -0.01128    0.02489    0.02004
 50 Au    0.00375   -0.01251   -0.06414
 51 Au    0.00825   -0.03407   -0.09082
 52 Pd    0.02524    0.09118   -0.08155
 53 Pd    0.07842   -0.03863   -0.13236
 54 Pd    0.00580    0.03166   -0.08805
 55 Pd    0.04152   -0.03622   -0.02033
 56 Pd    0.08826    0.03868   -0.05922
 57 Pd    0.02444    0.00830    0.06957
 58 Pd   -0.02122   -0.01284   -0.00239
 59 Pd    0.00172    0.02246    0.02571
 60 Au   -0.04150    0.04818    0.14026
 61 Pd   -0.00343    0.02676    0.03853
 62 Pd   -0.00140   -0.05689    0.04500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724810    0.040336    9.975416    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119218    2.463348   10.016013    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519269    0.020394   10.016527    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.928246    2.454236   10.021643    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364660    3.280996   12.309462    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941556    0.818180   12.312828    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.528765    3.273088   12.322488    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135624    0.858746   12.316441    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.529924    1.660604   14.616336    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.924765    4.083920   14.657613    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.346784    1.626678   14.634745    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.780730    4.115380   14.701278    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.265469    4.920688   16.942618    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808422    2.434791   16.972368    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.939115    2.425708   16.944576    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.530400    4.873173   10.016764    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.976351    7.353522    9.852010    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.380162    4.911934   10.005613    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.810299    7.374473    9.976982    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.241241    8.189902   12.318020    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.810630    5.716012   12.309192    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.397237    8.201693   12.286608    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.948340    5.693013   12.323999    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.359367    6.516684   14.704158    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.818738    9.034962   14.656710    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.245169    6.549439   14.621433    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.642344    8.997901   14.635003    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.366452   -0.011396   16.966427    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.635437    7.370971   16.925893    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.560903    0.013139   16.963803    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.848894    7.386550   16.962872    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.353025    0.010670   10.014943    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.796397    2.462415    9.916058    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.885772    0.019618    9.989499    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.316727    2.459214   10.006811    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705992    3.280399   12.328746    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.302438    0.857271   12.302511    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.234397    3.290744   12.300852    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.779485    0.833289   12.303159    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.239592    1.632384   14.632694    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.662860    4.108411   14.623608    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.716518    1.666117   14.622338    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.116137    4.088497   14.617951    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.527380    4.892555   17.013738    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.112274    2.446796   16.930942    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.684810    4.912483   16.925086    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.298543    2.472434   16.962043    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.225583    4.916074   10.009183    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.614788    7.368744    9.913453    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.700027    4.874772   10.026315    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.107727    7.358271    9.888091    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.519579    8.193206   12.325243    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.100854    5.706150   12.331367    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.030967    8.186373   12.338214    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.639514    5.724393   12.333759    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054004    6.542750   14.623865    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.453188    8.988039   14.666506    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.512042    6.529459   14.645346    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957473    9.017396   14.654873    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.703300    0.032768   16.970029    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.949322    7.399298   17.052119    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.850225    0.010785   16.977834    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.087034    7.380158   16.938999    ( 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 17:18:59  -181.950547  -2.72
iter:   2 17:22:02  -185.360736  -2.57  -2.45
iter:   3 17:25:08  -181.570299  -2.91  -2.05
iter:   4 17:28:13  -181.435092  -3.81  -2.79
iter:   5 17:31:19  -181.431674c -4.48  -3.20
iter:   6 17:34:23  -181.428968c -4.85  -3.25
iter:   7 17:37:26  -181.425903c -5.12  -3.34
iter:   8 17:40:27  -181.425547c -5.17  -3.49
iter:   9 17:43:29  -181.425098c -5.61  -3.59
iter:  10 17:46:31  -181.425072c -5.86  -3.67
iter:  11 17:49:36  -181.424535c -5.83  -3.69
iter:  12 17:52:52  -181.424259c -6.13  -3.92
iter:  13 17:55:58  -181.424141c -6.38  -4.05c
iter:  14 17:59:05  -181.424199c -6.71  -4.12c
iter:  15 18:02:10  -181.424062c -6.86  -4.20c
iter:  16 18:05:15  -181.423931c -6.84  -4.13c
iter:  17 18:08:23  -181.423899c -6.94  -4.35c
iter:  18 18:11:37  -181.423866c -7.29  -4.44c
iter:  19 18:14:50  -181.423886c -7.63c -4.56c

Converged after 19 iterations.

Dipole moment: (-36.858692, -4.802549, 0.080706) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -325.737570
Potential:      +55.279347
External:        +0.000000
XC:             +95.279603
Entropy (-ST):   -3.514207
Local:           -4.488162
--------------------------
Free energy:   -183.180989
Extrapolated:  -181.423886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50779    1.42005
  0   470     -0.49786    1.37832
  0   471     -0.48744    1.33283
  0   472     -0.46912    1.24906

  1   469     -0.45882    1.20017
  1   470     -0.44448    1.13047
  1   471     -0.42766    1.04703
  1   472     -0.40937    0.95567


Fermi level: -0.41824

No gap

Forces in eV/Ang:
  0 Pd   -0.01038   -0.03202   -0.01505
  1 Pd   -0.00197   -0.00087   -0.01765
  2 Pd    0.00771   -0.02759   -0.00327
  3 Pd    0.03081   -0.00111    0.01111
  4 Pd    0.01320    0.02990   -0.00391
  5 Pd    0.02118   -0.02009    0.02663
  6 Pd    0.02625    0.04810    0.03256
  7 Pd   -0.04136   -0.06255    0.00158
  8 Pd    0.00720   -0.03698    0.02031
  9 Pd    0.02450    0.02895    0.03028
 10 Au    0.02216   -0.00189    0.03466
 11 Au   -0.03225    0.01283    0.03528
 12 Pd    0.02831    0.00624    0.00892
 13 Pd    0.00494   -0.02477    0.02326
 14 Pd   -0.00183    0.00059    0.02551
 15 Pd    0.01502    0.03702    0.00189
 16 Au    0.00970   -0.00225   -0.05619
 17 Pd    0.00506    0.01188    0.02399
 18 Pd   -0.01213   -0.01316   -0.00590
 19 Pd   -0.01777   -0.02227   -0.04962
 20 Pd   -0.04671    0.01793    0.02972
 21 Au   -0.02605   -0.02968   -0.04035
 22 Pd    0.02652    0.03921    0.00845
 23 Au   -0.03483    0.01069    0.06185
 24 Au   -0.02698   -0.01782   -0.00631
 25 Pd   -0.02677   -0.01086   -0.01778
 26 Pd    0.02364   -0.01200   -0.03153
 27 Pd    0.01336    0.00545    0.03375
 28 Pd    0.01822    0.00540   -0.00639
 29 Pd   -0.02874   -0.00427    0.01152
 30 Pd    0.00775    0.04299    0.01889
 31 Pd    0.01159   -0.00564    0.01315
 32 Au    0.00335   -0.01962   -0.02320
 33 Pd   -0.00584   -0.00159   -0.00057
 34 Pd   -0.03452   -0.00765   -0.01302
 35 Pd   -0.00799   -0.00024    0.01232
 36 Pd   -0.02007   -0.05570    0.00608
 37 Pd   -0.04443   -0.01213   -0.02285
 38 Pd    0.03666   -0.03071   -0.03805
 39 Au    0.00953   -0.04032    0.01116
 40 Pd   -0.05826   -0.00650   -0.03337
 41 Pd   -0.03509   -0.04469    0.01179
 42 Pd    0.02062    0.02502    0.00884
 43 Au    0.00756    0.00924    0.07135
 44 Pd    0.00686   -0.00493    0.01307
 45 Pd    0.03107   -0.00599    0.01587
 46 Pd   -0.01168   -0.00706    0.00024
 47 Pd   -0.01779    0.00808   -0.00110
 48 Au   -0.00188    0.00652   -0.04380
 49 Pd   -0.00151    0.03272   -0.02737
 50 Au    0.01293    0.00311   -0.06052
 51 Au   -0.00424    0.00652    0.00339
 52 Pd    0.05076    0.05106   -0.01518
 53 Pd    0.03670    0.00782   -0.04278
 54 Pd   -0.03312    0.03629   -0.04220
 55 Pd   -0.01836    0.04032   -0.05160
 56 Pd    0.04876   -0.00331   -0.07237
 57 Pd    0.04236    0.05196    0.03078
 58 Pd   -0.04324   -0.03254    0.00739
 59 Pd    0.00710   -0.00721    0.00285
 60 Au   -0.00924    0.03299    0.06106
 61 Pd    0.00498    0.00453    0.01020
 62 Pd    0.01021   -0.00274    0.03692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.726307    0.038827    9.968238    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118637    2.464624   10.013260    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516718    0.017685   10.018046    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.929442    2.453630   10.025891    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369794    3.284082   12.310071    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942777    0.815201   12.318631    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531927    3.280565   12.329463    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129986    0.850568   12.318886    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530372    1.655753   14.617215    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.923229    4.086404   14.667771    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.351760    1.626378   14.639205    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.773822    4.114761   14.714053    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.278910    4.922449   16.944718    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811186    2.425630   16.979087    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.935848    2.419906   16.949302    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.530661    4.875685   10.020001    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.977226    7.352565    9.825363    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381264    4.913009   10.009203    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.809253    7.374276    9.971780    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.239866    8.185402   12.308478    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802453    5.718142   12.318648    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.390836    8.194361   12.277490    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.951636    5.703077   12.324816    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.350755    6.520912   14.722865    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.813650    9.031551   14.655586    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.239351    6.547661   14.615099    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.645073    8.997395   14.631714    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.366299   -0.011073   16.976452    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639483    7.372333   16.922464    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.560453    0.014893   16.968441    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.858377    7.397079   16.967717    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.351535    0.009001   10.020413    ( 0.0000,  0.0000,  0.0000)
  32 Au    10.797248    2.460802    9.899742    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.888496    0.018204    9.989664    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.314990    2.459472   10.003119    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705038    3.281546   12.332521    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.301740    0.849152   12.302667    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.224858    3.289795   12.297271    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.783507    0.833302   12.295458    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.239396    1.627777   14.633188    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.654374    4.106080   14.616198    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.711782    1.660951   14.622693    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120564    4.093433   14.621935    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.524180    4.893096   17.034902    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.112062    2.445158   16.930055    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.690765    4.911563   16.923690    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.298462    2.473580   16.963856    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.225842    4.916484   10.009007    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.615347    7.368811    9.894678    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.698874    4.876703   10.026741    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.109538    7.356973    9.866306    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.520318    8.189983   12.315753    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.106967    5.716618   12.324601    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.036966    8.183478   12.325187    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.636039    5.731674   12.323674    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053377    6.545979   14.614777    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.460705    8.988552   14.659149    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.517772    6.534011   14.657459    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954153    9.008780   14.658961    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.704327    0.036312   16.973707    ( 0.0000,  0.0000,  0.0000)
  60 Au     7.944685    7.409585   17.077691    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.848884    0.013617   16.985029    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.084954    7.377591   16.944950    ( 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 18:19:13  -181.933714  -2.62
iter:   2 18:22:16  -182.122770  -2.80  -2.45
iter:   3 18:25:18  -182.155227c -3.15  -2.46
iter:   4 18:28:17  -181.454368  -3.79  -2.38
iter:   5 18:31:18  -181.450154  -4.64  -3.15
iter:   6 18:34:21  -181.446052c -4.80  -3.22
iter:   7 18:37:21  -181.443961c -4.96  -3.33
iter:   8 18:40:19  -181.443523c -5.23  -3.48
iter:   9 18:43:22  -181.443388c -5.73  -3.57
iter:  10 18:46:22  -181.445661c -5.54  -3.59
iter:  11 18:49:22  -181.443075c -5.66  -3.46
iter:  12 18:52:24  -181.442387c -6.06  -3.77
iter:  13 18:55:34  -181.442400c -6.26  -3.91
iter:  14 18:58:34  -181.442296c -6.65  -3.93
iter:  15 19:01:31  -181.442258c -6.62  -4.00
iter:  16 19:04:32  -181.442311c -6.60  -4.07c
iter:  17 19:07:33  -181.442160c -6.69  -3.99
iter:  18 19:10:34  -181.442021c -6.73  -4.26c
iter:  19 19:13:34  -181.442078c -7.27  -4.39c
iter:  20 19:16:34  -181.442040c -7.27  -4.46c
iter:  21 19:19:34  -181.442062c -7.55c -4.54c

Converged after 21 iterations.

Dipole moment: (-37.189208, -5.469385, 0.081402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -329.507991
Potential:      +58.372802
External:        +0.000000
XC:             +95.949633
Entropy (-ST):   -3.507174
Local:           -4.502919
--------------------------
Free energy:   -183.195649
Extrapolated:  -181.442062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51148    1.42349
  0   470     -0.49944    1.37286
  0   471     -0.49017    1.33227
  0   472     -0.47252    1.25165

  1   469     -0.46263    1.20476
  1   470     -0.44754    1.13149
  1   471     -0.42897    1.03939
  1   472     -0.41118    0.95048


Fermi level: -0.42109

No gap

Forces in eV/Ang:
  0 Pd   -0.01992   -0.02238   -0.00574
  1 Pd    0.00293   -0.00779    0.03340
  2 Pd    0.02174   -0.00780   -0.00534
  3 Pd    0.02165   -0.00197    0.02557
  4 Pd   -0.01737    0.00772    0.01048
  5 Pd    0.01093    0.00516    0.01430
  6 Pd    0.00749    0.00103    0.01263
  7 Pd   -0.01010   -0.01179   -0.02231
  8 Pd    0.00203   -0.01933    0.01775
  9 Pd    0.02423    0.01335    0.02846
 10 Au   -0.01001   -0.01164    0.01993
 11 Au   -0.01479    0.03070    0.02560
 12 Pd   -0.00311    0.00788   -0.00522
 13 Pd    0.00056    0.00546    0.02700
 14 Pd    0.00743    0.02156    0.02256
 15 Pd    0.02360    0.02357   -0.00762
 16 Au    0.00644    0.00304   -0.01705
 17 Pd    0.00878    0.00607    0.01455
 18 Pd   -0.00572   -0.02867   -0.01416
 19 Pd   -0.01282   -0.00425   -0.02141
 20 Pd   -0.02124    0.00576    0.01116
 21 Au   -0.00385   -0.00314   -0.00988
 22 Pd    0.01469   -0.00521    0.02871
 23 Au    0.01332   -0.01817    0.04454
 24 Au    0.00769   -0.01468   -0.01480
 25 Pd   -0.01076    0.00068    0.01517
 26 Pd    0.01578   -0.01904   -0.02297
 27 Pd    0.02069   -0.01176   -0.00912
 28 Pd    0.01623    0.00711   -0.02031
 29 Pd   -0.02393   -0.01204   -0.01191
 30 Pd   -0.01598    0.01741    0.02325
 31 Pd    0.01260   -0.00129   -0.02479
 32 Au   -0.00610   -0.01151    0.01368
 33 Pd   -0.00938   -0.00302   -0.03643
 34 Pd   -0.02176   -0.01066    0.01690
 35 Pd   -0.00412    0.00410   -0.00848
 36 Pd   -0.01632   -0.01281   -0.00286
 37 Pd   -0.00719   -0.01153   -0.01866
 38 Pd    0.01708   -0.01715   -0.00814
 39 Au    0.01411   -0.01853    0.00476
 40 Pd   -0.01253    0.01590   -0.01425
 41 Pd   -0.01280   -0.01249    0.01514
 42 Pd   -0.01612    0.01675   -0.00256
 43 Au    0.03340    0.00808    0.02730
 44 Pd    0.00890    0.00387    0.01184
 45 Pd    0.01251   -0.00716   -0.00905
 46 Pd   -0.00566   -0.00889   -0.01060
 47 Pd   -0.03571    0.01063    0.00017
 48 Au   -0.00378    0.00875   -0.02104
 49 Pd    0.00404    0.02135   -0.03170
 50 Au    0.01002    0.01467   -0.03881
 51 Au    0.00062    0.01004    0.01484
 52 Pd    0.02453   -0.00199    0.02319
 53 Pd    0.00378    0.02361   -0.02456
 54 Pd   -0.02368   -0.00696   -0.01828
 55 Pd   -0.01444    0.01474   -0.03061
 56 Pd   -0.00417   -0.01372   -0.02029
 57 Pd   -0.00452    0.02697    0.01382
 58 Pd   -0.03596    0.00146    0.01032
 59 Pd   -0.00173   -0.01698    0.00069
 60 Au    0.00771    0.01071    0.03585
 61 Pd    0.00776   -0.01210   -0.00129
 62 Pd    0.01400    0.02528    0.01109

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.771    40.771   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    247.895   247.895   1.1% |
Hamiltonian:                                25.691     0.114   0.0% |
 Atomic:                                     3.410     2.109   0.0% |
  XC Correction:                             1.301     1.301   0.0% |
 Calculate atomic Hamiltonians:             16.221    16.221   0.1% |
 Communicate:                                0.035     0.035   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 5.833     5.833   0.0% |
LCAO initialization:                       247.434     0.406   0.0% |
 LCAO eigensolver:                          12.107     0.003   0.0% |
  Calculate projections:                     0.222     0.222   0.0% |
  DenseAtomicCorrection:                     0.187     0.187   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           2.439     2.439   0.0% |
  Potential matrix:                          9.132     9.132   0.0% |
  Sum over cells:                            0.107     0.107   0.0% |
 LCAO to grid:                             232.111   232.111   1.0% |
 Set positions (LCAO WFS):                   2.810     0.679   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.504     1.504   0.0% |
  ST tci:                                    0.508     0.508   0.0% |
  mktci:                                     0.114     0.114   0.0% |
PWDescriptor:                                0.659     0.659   0.0% |
Redistribute:                                0.072     0.072   0.0% |
SCF-cycle:                               22954.367   370.967   1.6% ||
 Davidson:                               20580.442  4622.084  19.6% |-------|
  Apply H:                                1403.077  1377.212   5.8% |-|
   HMM T:                                   25.865    25.865   0.1% |
  Subspace diag:                          3234.916     0.039   0.0% |
   calc_h_matrix:                         2064.064   675.972   2.9% ||
    Apply H:                              1388.093  1360.888   5.8% |-|
     HMM T:                                 27.205    27.205   0.1% |
   diagonalize:                             58.806    58.806   0.2% |
   rotate_psi:                            1112.006  1112.006   4.7% |-|
  calc. matrices:                         7125.909  4346.176  18.4% |------|
   Apply H:                               2779.733  2727.843  11.6% |----|
    HMM T:                                  51.890    51.890   0.2% |
  diagonalize:                            2002.899  2002.899   8.5% |--|
  rotate_psi:                             2191.558  2191.558   9.3% |---|
 Density:                                 1255.050     0.008   0.0% |
  Atomic density matrices:                   2.896     2.896   0.0% |
  Mix:                                     487.514   487.514   2.1% ||
  Multipole moments:                         0.190     0.190   0.0% |
  Pseudo density:                          764.442   764.435   3.2% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              665.794     2.964   0.0% |
  Atomic:                                   88.139    57.304   0.2% |
   XC Correction:                           30.835    30.835   0.1% |
  Calculate atomic Hamiltonians:           426.462   426.462   1.8% ||
  Communicate:                               0.257     0.257   0.0% |
  Poisson:                                   1.865     1.865   0.0% |
  XC 3D grid:                              146.107   146.107   0.6% |
 Orthonormalize:                            82.114     0.003   0.0% |
  calc_s_matrix:                            13.868    13.868   0.1% |
  inverse-cholesky:                          1.043     1.043   0.0% |
  projections:                              44.345    44.345   0.2% |
  rotate_psi_s:                             22.855    22.855   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      89.763    89.763   0.4% |
-------------------------------------------------------------------
Total:                                             23606.653 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:20:25 2023
