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

User:   lacmarco@node426.cluster
Date:   Mon Mar 27 13:34:54 2023
Arch:   x86_64
Pid:    1659
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: 254.32 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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     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 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 Pd     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 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    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 Pd     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 Pd     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 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 Au    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 Au     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 Pd    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 Pd     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 Au     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 Pd     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 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     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 Au     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 13:43:41  -241.412574
iter:   2 13:47:05  -224.068425  -1.29  -1.20
iter:   3 13:50:32  -217.265017  -1.44  -1.27
iter:   4 13:53:54  -243.281651  -0.80  -1.31
iter:   5 13:57:18  -205.668760  -0.88  -1.34
iter:   6 14:00:53  -193.456399  -1.87  -1.75
iter:   7 14:04:24  -189.060893  -1.97  -1.80
iter:   8 14:07:47  -188.588197  -2.39  -1.85
iter:   9 14:11:11  -187.043455  -1.99  -1.93
iter:  10 14:14:36  -186.460072  -2.73  -2.08
iter:  11 14:18:03  -186.273201  -3.08  -2.15
iter:  12 14:21:28  -186.065599c -3.22  -2.19
iter:  13 14:24:51  -185.954936c -2.96  -2.26
iter:  14 14:28:17  -185.914914c -3.41  -2.36
iter:  15 14:31:42  -185.924777c -3.60  -2.45
iter:  16 14:35:05  -185.914013c -3.62  -2.51
iter:  17 14:38:29  -185.880729c -3.78  -2.56
iter:  18 14:41:58  -185.833288c -4.09  -2.66
iter:  19 14:45:25  -185.824774c -4.41  -2.83
iter:  20 14:48:53  -185.816564c -4.45  -2.92
iter:  21 14:52:19  -185.811791c -4.58  -3.05
iter:  22 14:55:42  -185.808070c -4.87  -3.18
iter:  23 14:59:10  -185.806252c -5.06  -3.27
iter:  24 15:02:35  -185.803903c -5.29  -3.36
iter:  25 15:05:59  -185.803650c -5.33  -3.47
iter:  26 15:09:26  -185.802574c -5.75  -3.55
iter:  27 15:12:51  -185.802736c -6.02  -3.64
iter:  28 15:16:17  -185.802317c -6.18  -3.67
iter:  29 15:19:42  -185.802629c -6.27  -3.72
iter:  30 15:23:07  -185.802289c -6.17  -3.72
iter:  31 15:26:33  -185.802354c -6.33  -3.79
iter:  32 15:29:59  -185.802177c -6.55  -3.86
iter:  33 15:33:24  -185.802298c -6.76  -3.89
iter:  34 15:36:49  -185.802195c -6.73  -3.97
iter:  35 15:40:16  -185.802338c -6.84  -4.04c
iter:  36 15:43:41  -185.802231c -6.94  -4.10c
iter:  37 15:47:04  -185.802268c -7.19  -4.18c
iter:  38 15:50:29  -185.802195c -7.23  -4.26c
iter:  39 15:53:53  -185.802280c -7.43c -4.28c

Converged after 39 iterations.

Dipole moment: (-32.793639, -1.053797, 0.003775) |e|*Ang

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

Kinetic:       -313.930421
Potential:      +43.143690
External:        +0.000000
XC:             +90.969762
Entropy (-ST):   -3.502976
Local:           -4.233822
--------------------------
Free energy:   -187.553768
Extrapolated:  -185.802280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44425    1.43097
  0   476     -0.43537    1.39411
  0   477     -0.42792    1.36220
  0   478     -0.40126    1.24125

  1   475     -0.36899    1.08459
  1   476     -0.35976    1.03861
  1   477     -0.34526    0.96614
  1   478     -0.33417    0.91090


Fermi level: -0.35204

No gap

Forces in eV/Ang:
  0 Pd   -0.06382   -0.02662   -0.04683
  1 Au    0.11496   -0.16019   -0.45771
  2 Pd   -0.08541    0.04658   -0.22619
  3 Pd    0.00085    0.10129   -0.08706
  4 Pd    0.06991    0.04694    0.21874
  5 Au   -0.02222    0.27701    0.24764
  6 Pd    0.03286    0.18950    0.26226
  7 Pd   -0.06773    0.05904    0.19258
  8 Pd   -0.06714    0.08374    0.06436
  9 Pd   -0.12212   -0.04573   -0.20697
 10 Pd    0.07424    0.14436   -0.06299
 11 Pd    0.12018   -0.10479   -0.21461
 12 Pd    0.19233   -0.11333   -0.07298
 13 Pd    0.13846    0.00093   -0.06735
 14 Au   -0.10653   -0.17304    0.42172
 15 Pd   -0.12362   -0.00113   -0.09241
 16 Pd    0.08061    0.10115    0.06019
 17 Pd   -0.20764    0.08509    0.06504
 18 Au   -0.10177   -0.17360   -0.41612
 19 Au   -0.00911    0.11376   -0.61025
 20 Au    0.00946   -0.12393    0.22792
 21 Pd    0.03094   -0.19625    0.35278
 22 Pd   -0.12185   -0.11011    0.07241
 23 Pd   -0.14087    0.03005    0.20739
 24 Pd   -0.06336   -0.12730   -0.36371
 25 Pd    0.19968    0.10478   -0.16788
 26 Pd    0.13982   -0.14496   -0.05296
 27 Pd   -0.03709   -0.06977    0.05087
 28 Au   -0.09304    0.18065    0.40761
 29 Pd   -0.07612   -0.12903   -0.04136
 30 Pd    0.06268    0.11540   -0.04643
 31 Au    0.22432   -0.01352    0.45365
 32 Au    0.13543   -0.05277   -0.60468
 33 Pd    0.13180    0.03744    0.05006
 34 Pd    0.05549   -0.04964   -0.01218
 35 Pd   -0.20384   -0.01879   -0.03838
 36 Pd   -0.03972    0.08686    0.34436
 37 Au   -0.02697    0.11315   -0.17653
 38 Pd   -0.07795    0.12557    0.09913
 39 Pd    0.11139    0.06285    0.19620
 40 Pd   -0.15703    0.23534    0.06062
 41 Pd   -0.01284    0.01935   -0.04081
 42 Pd    0.16501    0.32141   -0.03250
 43 Pd    0.00929   -0.02701   -0.08765
 44 Pd   -0.06276   -0.09753   -0.08199
 45 Pd    0.07612    0.12391   -0.10097
 46 Pd   -0.07277   -0.12794   -0.12880
 47 Pd   -0.08104    0.13682   -0.10293
 48 Pd    0.07956   -0.14634    0.03241
 49 Pd    0.08325   -0.07946   -0.10664
 50 Au   -0.11350    0.17666   -0.42584
 51 Pd    0.11689    0.00381    0.08169
 52 Pd   -0.13222   -0.21599   -0.08267
 53 Pd    0.10389    0.10192    0.24223
 54 Pd    0.27754   -0.26241    0.24600
 55 Pd    0.01201   -0.09454    0.21687
 56 Pd   -0.09257   -0.10462   -0.21649
 57 Pd   -0.05186    0.04175   -0.32362
 58 Pd   -0.00592   -0.20387   -0.21614
 59 Au   -0.16060   -0.19381   -0.05773
 60 Au    0.01283    0.24008    0.59645
 61 Pd   -0.14960   -0.09528    0.11813
 62 Pd   -0.01073    0.16279    0.07866
 63 Au    0.08856   -0.18643    0.44237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695889   -0.002662    9.995317    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.132533    2.441353    9.954229    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531260    0.004658    9.977381    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958650    2.467501    9.991294    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384321    3.281190   12.338707    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.956343    0.846825   12.341597    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543087    3.295446   12.343059    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114263    0.825028   12.336090    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533086    1.646622   14.640101    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946353    4.091048   14.612968    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384753    1.652684   14.627366    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.808112    4.085141   14.612204    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234091    4.903411   16.943200    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809940    2.457465   16.943763    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366676    4.897440   16.992670    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.946203    2.457259   16.941256    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547861    4.924860   10.006019    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.937801    7.380625   10.006504    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367152    4.897384    9.958388    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.795182    7.383492    9.938975    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.215804    8.178847   12.339624    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799188    5.714243   12.352110    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365144    8.180229   12.324073    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944478    5.736873   12.337572    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370994    6.540262   14.597294    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.816061    9.020842   14.616877    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228840    6.538496   14.628369    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629913    9.003387   14.638753    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.368025    0.018065   16.991259    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626011    7.359213   16.946362    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546068    0.011540   16.945854    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.818526    7.370765   16.995863    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.390873   -0.005277    9.939532    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809274    2.461116   10.005006    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870292   -0.004964    9.998782    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.263123    2.455493    9.996162    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698299    3.285182   12.351268    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.280811    0.830439   12.299179    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207063    3.289053   12.326746    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.807233    0.825409   12.336453    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199155    1.661782   14.639728    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632339    4.097555   14.629585    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.718773    1.670389   14.630415    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121965    4.092919   14.624900    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533525    4.904991   16.942299    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128649    2.469763   16.940401    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694995    4.901950   16.937617    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275404    2.471054   16.940205    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222815    4.900110   10.003241    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641947    7.364170    9.989336    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.690922    4.932410    9.957416    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132725    7.372497   10.008169    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526578    8.169641   12.308566    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131425    5.744060   12.341056    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.080141    8.164999   12.341433    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634824    5.724414   12.338519    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043130    6.542530   14.612016    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465965    9.014540   14.601303    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539208    6.532605   14.612052    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.942505    8.990983   14.627892    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703555    0.024008   17.010143    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943605    7.362588   16.962311    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863670    0.016279   16.958364    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.129892    7.353473   16.994735    ( 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 15:58:53  -193.282580  -1.58
iter:   2 16:02:13  -198.765017  -1.64  -1.90
iter:   3 16:05:42  -190.493031  -2.01  -1.82
iter:   4 16:09:10  -187.061961  -2.65  -2.02
iter:   5 16:12:39  -186.363615  -3.18  -2.34
iter:   6 16:16:06  -186.206971  -3.53  -2.53
iter:   7 16:19:34  -186.149195c -3.57  -2.66
iter:   8 16:23:04  -186.117515c -3.96  -2.76
iter:   9 16:26:29  -186.103764c -3.82  -2.90
iter:  10 16:29:56  -186.100173c -4.43  -3.07
iter:  11 16:33:22  -186.097385c -5.00  -3.15
iter:  12 16:36:50  -186.098989c -4.82  -3.21
iter:  13 16:40:18  -186.111346c -4.86  -3.27
iter:  14 16:43:42  -186.096549c -4.98  -3.14
iter:  15 16:46:57  -186.096355c -5.58  -3.47
iter:  16 16:50:05  -186.095590c -5.63  -3.61
iter:  17 16:53:15  -186.094921c -5.78  -3.67
iter:  18 16:56:28  -186.094726c -5.92  -3.81
iter:  19 16:59:38  -186.095252c -6.10  -3.82
iter:  20 17:02:52  -186.094390c -6.32  -3.79
iter:  21 17:06:03  -186.094473c -6.29  -3.94
iter:  22 17:09:15  -186.094327c -6.50  -4.05c
iter:  23 17:12:28  -186.094362c -6.68  -4.13c
iter:  24 17:15:41  -186.094356c -7.10  -4.21c
iter:  25 17:18:53  -186.094581c -7.02  -4.26c
iter:  26 17:22:08  -186.094340c -7.12  -4.16c
iter:  27 17:25:22  -186.094436c -7.33  -4.29c
iter:  28 17:28:34  -186.094422c -7.47c -4.39c

Converged after 28 iterations.

Dipole moment: (-31.897546, -3.734095, 0.008546) |e|*Ang

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

Kinetic:       -335.122427
Potential:      +61.544795
External:        +0.000000
XC:             +93.448024
Entropy (-ST):   -3.506864
Local:           -4.211383
--------------------------
Free energy:   -187.847854
Extrapolated:  -186.094422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44839    1.42096
  0   476     -0.43879    1.38070
  0   477     -0.42849    1.33583
  0   478     -0.40953    1.24923

  1   475     -0.37489    1.08119
  1   476     -0.36823    1.04804
  1   477     -0.35262    0.97004
  1   478     -0.34348    0.92446


Fermi level: -0.35861

No gap

Forces in eV/Ang:
  0 Pd   -0.02405   -0.02377   -0.00665
  1 Au   -0.03217    0.04315   -0.11584
  2 Pd    0.04228   -0.01682    0.00930
  3 Pd    0.02355   -0.00611    0.03590
  4 Pd    0.02028    0.09269   -0.04766
  5 Au    0.05744   -0.05547   -0.13283
  6 Pd   -0.08187    0.07682   -0.05476
  7 Pd   -0.01045    0.06597   -0.04416
  8 Pd    0.00202    0.04056    0.06953
  9 Pd    0.03330   -0.01533    0.05495
 10 Pd   -0.00028    0.02026    0.12419
 11 Pd   -0.02339    0.02813    0.11300
 12 Pd    0.03094   -0.06593   -0.07576
 13 Pd    0.03172    0.04661   -0.03273
 14 Au    0.01000   -0.03701    0.09739
 15 Pd   -0.04678    0.02528   -0.08431
 16 Pd   -0.03047    0.03253    0.10892
 17 Pd   -0.04148    0.00547    0.05329
 18 Au    0.02117    0.03280   -0.11058
 19 Au   -0.01141   -0.04760   -0.20502
 20 Au    0.02602   -0.03196   -0.20682
 21 Pd   -0.04602   -0.01852   -0.13358
 22 Pd    0.00151   -0.06728   -0.11058
 23 Pd    0.03798   -0.03881   -0.10552
 24 Pd    0.06802   -0.08657    0.12340
 25 Pd   -0.07933    0.02207    0.17267
 26 Pd   -0.02811   -0.07459    0.13997
 27 Pd    0.09327    0.01733    0.12206
 28 Au    0.02928    0.00023    0.14439
 29 Pd    0.06308   -0.05559   -0.06082
 30 Pd   -0.00916    0.05024   -0.03684
 31 Au   -0.03166   -0.01281    0.10558
 32 Au   -0.00135    0.00013   -0.15853
 33 Pd    0.03169   -0.02674    0.09591
 34 Pd   -0.00319   -0.02205   -0.00945
 35 Pd   -0.01589    0.04600    0.00366
 36 Pd    0.04098    0.11427   -0.11586
 37 Au   -0.01701    0.01299    0.04840
 38 Pd    0.01740    0.03430    0.00468
 39 Pd   -0.02159   -0.00612   -0.06117
 40 Pd    0.06299    0.02536    0.00461
 41 Pd   -0.00632   -0.00479    0.00315
 42 Pd   -0.04825   -0.02001    0.09500
 43 Pd   -0.01190    0.05080    0.01427
 44 Pd   -0.03956   -0.07343   -0.09431
 45 Pd    0.02024    0.08533   -0.03419
 46 Pd   -0.01264   -0.05770   -0.12431
 47 Pd   -0.01036    0.05611   -0.07045
 48 Pd   -0.03557    0.00120    0.09284
 49 Pd    0.01030    0.02675    0.05149
 50 Au    0.04646   -0.03747   -0.10923
 51 Pd    0.02634   -0.01815    0.03846
 52 Pd    0.00276   -0.01069   -0.05891
 53 Pd   -0.04847   -0.09681   -0.05343
 54 Pd   -0.01078    0.03074   -0.06424
 55 Pd    0.05707   -0.07621   -0.06096
 56 Pd    0.04017   -0.03269    0.09505
 57 Pd   -0.07689   -0.01748    0.10913
 58 Pd   -0.09359   -0.06490    0.08880
 59 Au    0.04171    0.09189    0.12186
 60 Au   -0.00196    0.05127    0.17781
 61 Pd    0.02786   -0.04170   -0.02151
 62 Pd   -0.03532    0.03815   -0.03005
 63 Au   -0.03890   -0.00438    0.09804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692379   -0.005566    9.993894    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.130945    2.443390    9.934991    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534366    0.003618    9.974847    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961131    2.468431    9.993706    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387530    3.291631   12.337105    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.962018    0.845308   12.331518    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535017    3.306436   12.341387    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112117    0.832857   12.334449    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532257    1.652170   14.648386    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947949    4.088732   14.615516    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385875    1.657045   14.639403    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807525    4.086463   14.620718    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240316    4.894744   16.934130    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.815411    2.462364   16.939288    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366072    4.890878   17.009415    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.939384    2.459891   16.930988    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545918    4.929838   10.018366    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.930234    7.382518   10.013097    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367792    4.898128    9.940346    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.793846    7.380269    9.908027    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.218677    8.173576   12.321487    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794845    5.709259   12.343584    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363412    8.171471   12.313609    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946273    5.733272   12.329731    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377139    6.529216   14.604585    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.810845    9.024780   14.632367    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228063    6.528431   14.642215    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639112    9.004120   14.652333    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.369651    0.020890   17.012712    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631440    7.351387   16.939348    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546081    0.018594   16.941274    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.818687    7.369213   17.013963    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.392832   -0.006082    9.913541    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.814639    2.458895   10.015833    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870818   -0.008045    9.997603    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258296    2.460022    9.995950    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701978    3.298503   12.344468    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.278610    0.833555   12.301513    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207678    3.294595   12.328774    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806698    0.825743   12.333086    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203320    1.668090   14.641151    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631477    4.097353   14.629282    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716276    1.673277   14.639866    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120862    4.097823   14.625036    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528406    4.895783   16.931144    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131951    2.480626   16.935252    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692542    4.893919   16.922593    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273061    2.479056   16.931226    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220322    4.897966   10.013472    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644317    7.365741    9.993078    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.694030    4.931223    9.939366    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.137299    7.370655   10.013466    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524817    8.165171   12.301110    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127957    5.735496   12.339213    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.083315    8.164150   12.338517    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640991    5.714961   12.335494    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045904    6.537482   14.618619    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457104    9.013355   14.607719    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529309    6.522642   14.618005    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.944385    8.997607   14.639767    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703548    0.033104   17.038026    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944204    7.356740   16.961889    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859802    0.022802   16.956434    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.127189    7.350122   17.011869    ( 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 17:33:02  -188.152672  -2.28
iter:   2 17:36:11  -193.124621  -2.10  -2.20
iter:   3 17:39:23  -187.144695  -2.48  -1.95
iter:   4 17:42:36  -186.251422  -3.36  -2.39
iter:   5 17:45:48  -186.181341  -3.90  -2.86
iter:   6 17:49:02  -186.165700c -4.32  -3.01
iter:   7 17:52:15  -186.159067c -4.70  -3.11
iter:   8 17:55:26  -186.153426c -4.50  -3.23
iter:   9 17:58:38  -186.152020c -4.94  -3.38
iter:  10 18:01:52  -186.151516c -5.54  -3.50
iter:  11 18:05:01  -186.152510c -5.54  -3.56
iter:  12 18:08:17  -186.152262c -5.67  -3.59
iter:  13 18:11:40  -186.151377c -5.66  -3.57
iter:  14 18:15:03  -186.151172c -6.18  -3.86
iter:  15 18:18:26  -186.151242c -6.52  -3.93
iter:  16 18:21:51  -186.151065c -6.57  -3.98
iter:  17 18:25:17  -186.151235c -6.45  -4.07c
iter:  18 18:28:41  -186.150900c -6.63  -4.06c
iter:  19 18:32:06  -186.150847c -6.98  -4.06c
iter:  20 18:35:37  -186.150748c -7.04  -4.27c
iter:  21 18:39:11  -186.150763c -7.02  -4.32c
iter:  22 18:42:44  -186.150709c -7.02  -4.41c
iter:  23 18:46:17  -186.150756c -7.43c -4.51c

Converged after 23 iterations.

Dipole moment: (-32.076565, -4.360426, 0.009176) |e|*Ang

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

Kinetic:       -337.766085
Potential:      +63.627331
External:        +0.000000
XC:             +93.991855
Entropy (-ST):   -3.505332
Local:           -4.251191
--------------------------
Free energy:   -187.903422
Extrapolated:  -186.150756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45214    1.41571
  0   476     -0.44668    1.39289
  0   477     -0.43100    1.32463
  0   478     -0.41234    1.23883

  1   475     -0.37968    1.08006
  1   476     -0.37120    1.03781
  1   477     -0.35635    0.96360
  1   478     -0.34831    0.92351


Fermi level: -0.36364

No gap

Forces in eV/Ang:
  0 Pd   -0.00084    0.00129    0.00444
  1 Au   -0.02131    0.01446   -0.05924
  2 Pd    0.01962   -0.00415    0.00293
  3 Pd    0.00955   -0.00243    0.02969
  4 Pd   -0.02299    0.02040   -0.02673
  5 Au    0.02539   -0.03445   -0.02632
  6 Pd   -0.02289   -0.04514   -0.05398
  7 Pd    0.01327    0.02445   -0.02463
  8 Pd    0.01369   -0.00816   -0.07570
  9 Pd    0.05170    0.01568    0.01753
 10 Pd   -0.00382   -0.02731    0.03146
 11 Pd   -0.04791    0.02812    0.06691
 12 Pd   -0.02230   -0.00554    0.01694
 13 Pd   -0.01025    0.01630    0.02623
 14 Au    0.01149    0.00127    0.07620
 15 Pd    0.00797    0.00615    0.00511
 16 Pd   -0.01605   -0.00621    0.02715
 17 Pd    0.01808   -0.01645   -0.02262
 18 Au    0.00770    0.02958   -0.09018
 19 Au   -0.00991   -0.02879   -0.13216
 20 Au   -0.03486   -0.01177    0.00573
 21 Pd   -0.01198    0.06496   -0.10528
 22 Pd    0.04948   -0.01607   -0.01132
 23 Pd    0.04564   -0.01268   -0.02704
 24 Pd    0.01920   -0.00739    0.10493
 25 Pd   -0.03729   -0.03542    0.05637
 26 Pd   -0.04315    0.04683   -0.00612
 27 Pd    0.00748    0.01324   -0.00651
 28 Au    0.02180   -0.00591    0.11334
 29 Pd    0.03730   -0.01356    0.00223
 30 Pd   -0.01480    0.00218    0.01895
 31 Au   -0.03098   -0.00013    0.06917
 32 Au   -0.00256    0.00353   -0.08922
 33 Pd   -0.00677   -0.02505    0.05447
 34 Pd   -0.00553    0.00572   -0.01948
 35 Pd    0.02680    0.01748    0.00432
 36 Pd    0.01984   -0.00185   -0.11599
 37 Au    0.02044   -0.00583    0.05950
 38 Pd    0.02459   -0.00975    0.03842
 39 Pd   -0.04377   -0.02146   -0.02339
 40 Pd    0.02622   -0.03150   -0.04276
 41 Pd    0.01042   -0.01340   -0.07013
 42 Pd   -0.02914   -0.04375    0.03144
 43 Pd   -0.02217   -0.00527   -0.03490
 44 Pd   -0.00611   -0.00547   -0.01832
 45 Pd   -0.02016    0.02580    0.02711
 46 Pd    0.00836   -0.01676   -0.03209
 47 Pd    0.01659   -0.00920    0.00733
 48 Pd   -0.01747    0.03472    0.03576
 49 Pd    0.01652    0.00268    0.01166
 50 Au    0.01848   -0.01740   -0.08912
 51 Pd   -0.02711   -0.01461   -0.01100
 52 Pd    0.02475    0.02468    0.09464
 53 Pd   -0.05538   -0.01498   -0.04604
 54 Pd   -0.04462    0.04675   -0.04226
 55 Pd    0.02096    0.01465   -0.03846
 56 Pd    0.02210    0.02070    0.03642
 57 Pd   -0.00449   -0.01462    0.10282
 58 Pd   -0.01027    0.04934    0.04740
 59 Au    0.03080   -0.00292    0.03850
 60 Au   -0.01245    0.01031    0.11936
 61 Pd    0.02446   -0.01392   -0.02275
 62 Pd   -0.01603   -0.00475   -0.00618
 63 Au   -0.00687    0.01594    0.06500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690495   -0.006649    9.993661    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.128148    2.445039    9.916056    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537697    0.002980    9.972674    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963421    2.469169    9.998210    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385937    3.298751   12.334288    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.967585    0.841844   12.325839    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529000    3.305421   12.334963    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112729    0.839680   12.331727    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533419    1.653664   14.641080    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955045    4.089787   14.617452    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386286    1.655804   14.647892    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801330    4.090209   14.631870    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240831    4.889921   16.932669    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816977    2.466514   16.940897    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366714    4.887370   17.029595    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937101    2.461735   16.927251    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543494    4.931529   10.027255    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.928507    7.381484   10.012770    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.368386    4.901366    9.917728    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.791867    7.375790    9.873211    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214818    8.169037   12.317275    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791752    5.715281   12.327945    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368963    8.165130   12.308653    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952439    5.730347   12.324483    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381693    6.523147   14.619636    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.805041    9.021931   14.644929    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222623    6.530356   14.646066    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643309    9.005775   14.656790    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.372691    0.022410   17.039842    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638228    7.345610   16.936773    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544425    0.022355   16.941956    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.815954    7.368522   17.033870    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.394180   -0.006261    9.886744    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.816616    2.454763   10.027995    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870626   -0.008727    9.994290    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258858    2.464060    9.996209    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705886    3.303795   12.327874    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.280525    0.834699   12.309601    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210855    3.296165   12.335747    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801051    0.823253   12.329930    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207463    1.667633   14.635999    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632556    4.095502   14.618832    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712390    1.670432   14.647620    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117348    4.098683   14.619449    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525181    4.890885   16.923801    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130842    2.489239   16.936492    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692300    4.887618   16.911508    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273978    2.481696   16.928205    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217482    4.901074   10.022607    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648166    7.366123    9.995348    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.696993    4.929586    9.916825    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135963    7.367911   10.014446    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526742    8.165472   12.311298    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119509    5.730934   12.333716    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.080132    8.168608   12.333191    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.646357    5.712875   12.330458    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049415    6.537816   14.624687    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.452808    9.011130   14.622439    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.524139    6.524533   14.625409    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.948314    8.998218   14.649242    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.701858    0.039697   17.069776    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946832    7.351890   16.959341    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856000    0.025722   16.955413    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.125855    7.349802   17.030740    ( 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 18:51:15  -186.709791  -2.55
iter:   2 18:54:37  -186.438007  -2.84  -2.43
iter:   3 18:58:02  -186.398608c -3.57  -2.71
iter:   4 19:01:26  -186.202794c -4.03  -2.62
iter:   5 19:04:50  -186.188768c -4.64  -3.04
iter:   6 19:08:16  -186.182338c -4.49  -3.21
iter:   7 19:11:43  -186.181428c -5.01  -3.39
iter:   8 19:15:14  -186.180760c -5.35  -3.48
iter:   9 19:18:42  -186.180669c -5.65  -3.54
iter:  10 19:22:12  -186.183310c -5.58  -3.57
iter:  11 19:25:38  -186.180198c -5.58  -3.49
iter:  12 19:29:07  -186.179858c -5.99  -3.75
iter:  13 19:32:36  -186.179907c -6.32  -3.86
iter:  14 19:36:03  -186.179856c -6.50  -3.93
iter:  15 19:39:32  -186.179848c -6.36  -4.01c
iter:  16 19:43:00  -186.180395c -6.34  -4.00c
iter:  17 19:46:28  -186.179793c -6.68  -3.95
iter:  18 19:49:55  -186.179717c -6.99  -4.27c
iter:  19 19:53:20  -186.179731c -7.32  -4.36c
iter:  20 19:56:45  -186.179681c -7.26  -4.42c
iter:  21 20:00:10  -186.179639c -7.48c -4.50c

Converged after 21 iterations.

Dipole moment: (-32.879149, -5.073644, 0.011779) |e|*Ang

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

Kinetic:       -342.473613
Potential:      +67.489188
External:        +0.000000
XC:             +94.823588
Entropy (-ST):   -3.499283
Local:           -4.269161
--------------------------
Free energy:   -187.929281
Extrapolated:  -186.179639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45745    1.41542
  0   476     -0.45432    1.40240
  0   477     -0.43625    1.32405
  0   478     -0.41527    1.22722

  1   475     -0.38444    1.07696
  1   476     -0.37414    1.02560
  1   477     -0.36036    0.95675
  1   478     -0.35236    0.91688


Fermi level: -0.36902

No gap

Forces in eV/Ang:
  0 Pd    0.01337    0.00724    0.01813
  1 Au    0.00899   -0.02112   -0.03285
  2 Pd   -0.00913   -0.00802    0.00005
  3 Pd   -0.00385    0.00251   -0.00184
  4 Pd   -0.00736   -0.00767   -0.00100
  5 Au    0.00061   -0.02567    0.00039
  6 Pd    0.02580   -0.05698   -0.02320
  7 Pd    0.01453   -0.02716   -0.01582
  8 Pd   -0.00370   -0.02136   -0.06311
  9 Pd    0.00012    0.02483   -0.01341
 10 Pd    0.00702   -0.04745   -0.01364
 11 Pd   -0.01006    0.01514   -0.01961
 12 Pd   -0.01920    0.03455    0.02919
 13 Pd   -0.01237   -0.02207    0.03765
 14 Au   -0.00465    0.01536    0.06116
 15 Pd    0.01707   -0.01738    0.03050
 16 Pd    0.00718   -0.02197   -0.03041
 17 Pd    0.01638   -0.00279   -0.02378
 18 Au   -0.00896   -0.01193   -0.05139
 19 Au    0.01481    0.03294   -0.05820
 20 Au   -0.04413    0.02732    0.03075
 21 Pd   -0.00130    0.03311   -0.02096
 22 Pd    0.03326    0.02406    0.02427
 23 Pd    0.00301    0.01516    0.03449
 24 Pd   -0.00866    0.02637    0.02380
 25 Pd   -0.00670   -0.01845    0.01002
 26 Pd   -0.01615    0.04752   -0.04221
 27 Pd   -0.02963    0.01623   -0.01809
 28 Au   -0.01812   -0.00321    0.04948
 29 Pd   -0.01359    0.01793    0.02408
 30 Pd   -0.00550   -0.01267    0.01955
 31 Au    0.00781    0.01173    0.03772
 32 Au   -0.00395    0.00338   -0.03404
 33 Pd   -0.01551    0.01073    0.01661
 34 Pd    0.00744    0.00249    0.02017
 35 Pd    0.01808   -0.01199    0.00653
 36 Pd   -0.00091   -0.06323   -0.07189
 37 Au    0.01654   -0.03285   -0.01005
 38 Pd   -0.01870   -0.00915    0.02605
 39 Pd   -0.01227   -0.03352    0.00838
 40 Pd   -0.03663   -0.02977   -0.00953
 41 Pd   -0.00707    0.01092   -0.05120
 42 Pd    0.02550   -0.04190   -0.00551
 43 Pd    0.01049   -0.03745   -0.06870
 44 Pd    0.01889    0.03515    0.01406
 45 Pd   -0.01334   -0.03511    0.01682
 46 Pd    0.00229    0.01483    0.01045
 47 Pd    0.00205   -0.02891    0.02682
 48 Pd    0.01145    0.01372   -0.01665
 49 Pd   -0.00650   -0.00464   -0.02161
 50 Au   -0.01857    0.00498   -0.06416
 51 Pd   -0.01442    0.01217   -0.00750
 52 Pd    0.01292    0.01311    0.07221
 53 Pd   -0.00140    0.05640   -0.01059
 54 Pd   -0.01471    0.03486   -0.00286
 55 Pd   -0.00677    0.05371   -0.01551
 56 Pd   -0.00731    0.04126   -0.02602
 57 Pd    0.01267    0.00373    0.05255
 58 Pd    0.02411    0.03900   -0.01517
 59 Au    0.03674   -0.02629    0.01187
 60 Au   -0.01024   -0.01983    0.04708
 61 Pd    0.00072    0.00959    0.02091
 62 Pd    0.01170   -0.01406    0.02111
 63 Au    0.01962    0.00515    0.04222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691073   -0.006614    9.995749    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.128174    2.443305    9.903203    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538115    0.001434    9.971869    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964038    2.469766    9.999694    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385307    3.301877   12.332821    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.970370    0.836862   12.321744    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529044    3.300054   12.329633    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114368    0.839446   12.328317    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533063    1.652413   14.632979    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957213    4.092835   14.617010    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387501    1.650057   14.651075    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798284    4.093555   14.634164    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239673    4.891456   16.934077    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816854    2.465708   16.945276    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366227    4.887234   17.045947    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937334    2.460477   16.928051    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543317    4.930072   10.028183    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.928698    7.381239   10.011076    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367617    4.900912    9.901810    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.793090    7.378246    9.850672    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.208745    8.170536   12.315578    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789751    5.720082   12.319011    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374398    8.164891   12.308068    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954865    5.730782   12.325681    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383182    6.522725   14.628525    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.801258    9.019668   14.653211    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218854    6.534827   14.644820    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642637    9.008605   14.658709    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.371473    0.022781   17.057381    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639389    7.344934   16.937721    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.543235    0.023113   16.943641    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.816126    7.369570   17.047311    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.394257   -0.005978    9.870478    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.816145    2.454672   10.035598    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871639   -0.009253    9.995979    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.260475    2.464518    9.997144    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707618    3.299723   12.312334    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.282655    0.831173   12.310885    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.209314    3.296512   12.341174    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797857    0.818195   12.329233    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204733    1.664800   14.633848    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631647    4.096478   14.609608    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714091    1.664458   14.651037    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117683    4.095119   14.609134    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525794    4.892325   16.921353    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129531    2.489014   16.937867    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692035    4.886355   16.906829    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273978    2.480232   16.929010    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217649    4.903269   10.024942    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648635    7.366090    9.994043    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.696099    4.929347    9.899221    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134722    7.368464   10.014881    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528643    8.166469   12.321498    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116421    5.735191   12.330270    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.077866    8.174429   12.330546    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648183    5.717369   12.326192    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050043    6.542302   14.624509    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451388    9.010779   14.634839    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.523736    6.527958   14.626820    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.954818    8.996761   14.656022    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700088    0.040467   17.089385    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947871    7.350753   16.961312    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855763    0.025906   16.957425    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.127389    7.349834   17.044326    ( 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 20:05:20  -186.409017  -2.90
iter:   2 20:08:48  -186.384467  -3.18  -2.62
iter:   3 20:12:21  -186.398095c -3.69  -2.77
iter:   4 20:15:52  -186.199393c -4.23  -2.64
iter:   5 20:19:23  -186.196047c -5.01  -3.26
iter:   6 20:22:53  -186.193258c -4.92  -3.35
iter:   7 20:26:23  -186.192402c -5.26  -3.51
iter:   8 20:29:54  -186.192216c -5.75  -3.64
iter:   9 20:33:25  -186.191822c -6.00  -3.71
iter:  10 20:36:54  -186.194853c -5.62  -3.76
iter:  11 20:40:21  -186.191873c -5.93  -3.57
iter:  12 20:43:50  -186.191640c -6.51  -3.97
iter:  13 20:47:19  -186.191662c -6.86  -4.08c
iter:  14 20:50:54  -186.191627c -6.88  -4.12c
iter:  15 20:54:24  -186.191367c -6.79  -4.20c
iter:  16 20:57:54  -186.191521c -6.91  -4.32c
iter:  17 21:01:27  -186.191402c -7.22  -4.28c
iter:  18 21:04:56  -186.191350c -7.39  -4.42c
iter:  19 21:08:30  -186.191374c -7.65c -4.54c

Converged after 19 iterations.

Dipole moment: (-32.818883, -5.384187, 0.011427) |e|*Ang

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

Kinetic:       -346.696683
Potential:      +71.005533
External:        +0.000000
XC:             +95.522647
Entropy (-ST):   -3.494013
Local:           -4.275865
--------------------------
Free energy:   -187.938381
Extrapolated:  -186.191374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46120    1.41816
  0   476     -0.45874    1.40796
  0   477     -0.44048    1.32915
  0   478     -0.41669    1.21933

  1   475     -0.38733    1.07599
  1   476     -0.37604    1.01969
  1   477     -0.36306    0.95480
  1   478     -0.35403    0.90988


Fermi level: -0.37210

No gap

Forces in eV/Ang:
  0 Pd    0.01198    0.00146    0.00446
  1 Au    0.01750   -0.01614   -0.01423
  2 Pd   -0.00812    0.00001   -0.01118
  3 Pd   -0.00551   -0.00615   -0.01421
  4 Pd   -0.00664   -0.02170    0.01497
  5 Au    0.00080    0.00155    0.00845
  6 Pd    0.03472   -0.02463   -0.01647
  7 Pd    0.00859   -0.03125   -0.00532
  8 Pd    0.01050   -0.01674   -0.01079
  9 Pd   -0.01155   -0.00140    0.00322
 10 Pd   -0.00890   -0.01871   -0.01820
 11 Pd   -0.00268   -0.00040   -0.01408
 12 Pd   -0.00883    0.02838    0.00245
 13 Pd   -0.01230   -0.01688    0.01442
 14 Au    0.00028    0.00541    0.01192
 15 Pd    0.00875   -0.00997    0.00735
 16 Pd    0.00322   -0.01295   -0.02871
 17 Pd    0.01664   -0.00209    0.00622
 18 Au   -0.00176    0.00368    0.00119
 19 Au    0.00158    0.01954    0.00058
 20 Au   -0.01579    0.01557    0.02900
 21 Pd   -0.00553    0.01171    0.00546
 22 Pd    0.00102    0.01229    0.02086
 23 Pd   -0.01166    0.01979    0.01806
 24 Pd   -0.00531    0.02012   -0.00411
 25 Pd    0.02235   -0.00700    0.00053
 26 Pd    0.00217    0.03130   -0.02891
 27 Pd   -0.03459    0.00919   -0.00675
 28 Au   -0.02252   -0.01147    0.00331
 29 Pd   -0.01976    0.02555    0.01486
 30 Pd   -0.00400   -0.00941    0.00989
 31 Au    0.01618    0.00774    0.00591
 32 Au    0.00266    0.00593    0.00249
 33 Pd   -0.00658    0.01584   -0.00143
 34 Pd   -0.00045   -0.00134    0.03041
 35 Pd   -0.00212   -0.02045    0.00359
 36 Pd   -0.01305   -0.03555   -0.01961
 37 Au   -0.00771   -0.01588    0.00562
 38 Pd   -0.01531   -0.01294   -0.00056
 39 Pd    0.01241   -0.02210    0.01699
 40 Pd   -0.02283   -0.01617    0.01483
 41 Pd    0.00734    0.00432   -0.00681
 42 Pd    0.01289   -0.01023   -0.02124
 43 Pd    0.00259   -0.02052   -0.04029
 44 Pd    0.00714    0.01958    0.00275
 45 Pd   -0.00055   -0.03411   -0.01252
 46 Pd    0.00488    0.01735   -0.00895
 47 Pd   -0.00547   -0.00950    0.00070
 48 Pd    0.00576   -0.00151   -0.02516
 49 Pd   -0.01138    0.00035   -0.02074
 50 Au   -0.00760    0.00975   -0.01496
 51 Pd    0.00196    0.01805    0.00762
 52 Pd    0.00771    0.00584    0.02779
 53 Pd    0.01318    0.03260   -0.01051
 54 Pd   -0.00112    0.01670    0.01540
 55 Pd   -0.00632    0.03791   -0.01076
 56 Pd   -0.00981    0.02574   -0.02200
 57 Pd    0.01928   -0.00093    0.02499
 58 Pd    0.01128    0.01702   -0.01086
 59 Au    0.00453   -0.00671    0.00089
 60 Au    0.00051   -0.02327    0.00487
 61 Pd   -0.00216    0.01569    0.03829
 62 Pd    0.01262   -0.01257    0.02707
 63 Au    0.00533   -0.00325    0.00387

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    46.479    46.479   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    272.687   272.687   1.0% |
Hamiltonian:                                30.981     0.128   0.0% |
 Atomic:                                     4.907     2.983   0.0% |
  XC Correction:                             1.924     1.924   0.0% |
 Calculate atomic Hamiltonians:             19.565    19.565   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.080     0.080   0.0% |
 XC 3D grid:                                 6.298     6.298   0.0% |
LCAO initialization:                       297.928     0.440   0.0% |
 LCAO eigensolver:                          13.436     0.005   0.0% |
  Calculate projections:                     0.244     0.244   0.0% |
  DenseAtomicCorrection:                     0.188     0.188   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           3.166     3.166   0.0% |
  Potential matrix:                          9.712     9.712   0.0% |
  Sum over cells:                            0.097     0.097   0.0% |
 LCAO to grid:                             281.041   281.041   1.0% |
 Set positions (LCAO WFS):                   3.011     0.762   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.577     1.577   0.0% |
  ST tci:                                    0.548     0.548   0.0% |
  mktci:                                     0.120     0.120   0.0% |
PWDescriptor:                                1.025     1.025   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                               26521.111   710.356   2.6% ||
 Davidson:                               23438.545  5325.182  19.5% |-------|
  Apply H:                                1538.754  1509.085   5.5% |-|
   HMM T:                                   29.669    29.669   0.1% |
  Subspace diag:                          3598.128     0.043   0.0% |
   calc_h_matrix:                         2284.621   762.853   2.8% ||
    Apply H:                              1521.769  1492.757   5.5% |-|
     HMM T:                                 29.011    29.011   0.1% |
   diagonalize:                             64.014    64.014   0.2% |
   rotate_psi:                            1249.450  1249.450   4.6% |-|
  calc. matrices:                         7902.481  4882.996  17.9% |------|
   Apply H:                               3019.485  2963.130  10.9% |---|
    HMM T:                                  56.356    56.356   0.2% |
  diagonalize:                            2479.962  2479.962   9.1% |---|
  rotate_psi:                             2594.039  2594.039   9.5% |---|
 Density:                                 1499.787     0.009   0.0% |
  Atomic density matrices:                   3.834     3.834   0.0% |
  Mix:                                     609.210   609.210   2.2% ||
  Multipole moments:                         0.212     0.212   0.0% |
  Pseudo density:                          886.521   886.513   3.3% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              781.711     3.339   0.0% |
  Atomic:                                  103.659    50.745   0.2% |
   XC Correction:                           52.914    52.914   0.2% |
  Calculate atomic Hamiltonians:           508.541   508.541   1.9% ||
  Communicate:                               2.215     2.215   0.0% |
  Poisson:                                   2.190     2.190   0.0% |
  XC 3D grid:                              161.766   161.766   0.6% |
 Orthonormalize:                            90.712     0.003   0.0% |
  calc_s_matrix:                            14.924    14.924   0.1% |
  inverse-cholesky:                          1.156     1.156   0.0% |
  projections:                              50.004    50.004   0.2% |
  rotate_psi_s:                             24.625    24.625   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     103.292   103.292   0.4% |
-------------------------------------------------------------------
Total:                                             27273.558 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 21:09:27 2023
