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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 12:32:54 2023
Arch:   x86_64
Pid:    89912
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: 254.27 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Pd    Au     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 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 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    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 Pd     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 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    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 Au     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 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    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 Au     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 Pd    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 Pd     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 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     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 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 12:39:51  -236.772735
iter:   2 12:42:16  -219.722317  -1.29  -1.20
iter:   3 12:44:41  -211.662567  -1.45  -1.27
iter:   4 12:47:06  -239.951114  -0.78  -1.32
iter:   5 12:49:33  -200.275531  -0.91  -1.34
iter:   6 12:51:58  -189.025683  -1.88  -1.75
iter:   7 12:54:23  -185.120560  -2.05  -1.80
iter:   8 12:56:48  -184.663518  -2.39  -1.85
iter:   9 12:59:11  -183.056560  -1.99  -1.94
iter:  10 13:01:34  -182.653187  -2.76  -2.09
iter:  11 13:04:03  -182.486072  -3.07  -2.16
iter:  12 13:06:30  -182.207577c -3.19  -2.20
iter:  13 13:08:52  -182.084241c -2.98  -2.29
iter:  14 13:11:16  -182.062164c -3.42  -2.39
iter:  15 13:13:41  -182.029878c -3.72  -2.48
iter:  16 13:16:04  -181.996674c -3.53  -2.57
iter:  17 13:18:31  -181.991617c -3.96  -2.71
iter:  18 13:20:58  -181.986338c -4.43  -2.79
iter:  19 13:23:25  -182.062903c -4.09  -2.84
iter:  20 13:25:52  -181.974213c -4.22  -2.72
iter:  21 13:28:19  -181.973879c -4.74  -3.10
iter:  22 13:30:44  -181.973185c -5.17  -3.19
iter:  23 13:33:12  -181.971352c -5.29  -3.26
iter:  24 13:35:41  -181.969381c -5.12  -3.37
iter:  25 13:38:08  -181.972394c -5.41  -3.50
iter:  26 13:40:36  -181.968090c -5.53  -3.43
iter:  27 13:43:04  -181.967846c -5.88  -3.64
iter:  28 13:45:30  -181.967495c -6.03  -3.73
iter:  29 13:47:58  -181.967204c -5.96  -3.80
iter:  30 13:50:28  -181.966962c -6.31  -3.91
iter:  31 13:52:54  -181.967364c -6.60  -3.96
iter:  32 13:55:21  -181.966901c -6.76  -4.00
iter:  33 13:57:48  -181.966949c -6.64  -4.11c
iter:  34 14:00:16  -181.966888c -6.95  -4.27c
iter:  35 14:02:44  -181.966876c -7.30  -4.34c
iter:  36 14:05:10  -181.966861c -7.68c -4.41c

Converged after 36 iterations.

Dipole moment: (-32.808819, -1.065067, 0.069041) |e|*Ang

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

Kinetic:       -307.167904
Potential:      +37.871106
External:        +0.000000
XC:             +93.541751
Entropy (-ST):   -3.541719
Local:           -4.440954
--------------------------
Free energy:   -183.737720
Extrapolated:  -181.966861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50326    1.41769
  0   470     -0.49690    1.39107
  0   471     -0.48393    1.33480
  0   472     -0.47878    1.31172

  1   469     -0.43987    1.12722
  1   470     -0.43042    1.08050
  1   471     -0.42017    1.02943
  1   472     -0.40787    0.96792


Fermi level: -0.41429

No gap

Forces in eV/Ang:
  0 Pd   -0.06778   -0.02116   -0.05194
  1 Au    0.10426   -0.16930   -0.45918
  2 Pd   -0.09480    0.05052   -0.23142
  3 Pd    0.00559    0.10386   -0.08785
  4 Pd    0.07593    0.06139    0.26841
  5 Au   -0.02404    0.27740    0.24918
  6 Pd    0.01171    0.18510    0.22506
  7 Pd   -0.06743    0.05808    0.21310
  8 Pd   -0.04160    0.10696    0.07104
  9 Pd    0.12392    0.09153    0.15180
 10 Pd    0.07455    0.24567   -0.01311
 11 Pd   -0.11961    0.02709    0.13631
 12 Pd    0.11668   -0.11648   -0.23497
 13 Pd    0.11237    0.06710   -0.23222
 14 Pd   -0.10608    0.06276   -0.26588
 15 Pd    0.08206    0.10722    0.06793
 16 Pd   -0.21716    0.08765    0.06785
 17 Au   -0.10284   -0.17840   -0.43259
 18 Au   -0.00915    0.11449   -0.61071
 19 Au    0.01122   -0.12114    0.22917
 20 Pd    0.01133   -0.21076    0.40374
 21 Pd   -0.12413   -0.09704    0.03315
 22 Pd   -0.12314    0.03002    0.26144
 23 Pd   -0.05340   -0.40897    0.00928
 24 Pd    0.18380    0.08206   -0.18468
 25 Pd    0.03679   -0.20302    0.01779
 26 Pd   -0.03536   -0.07211    0.05029
 27 Au   -0.08695    0.20247    0.40504
 28 Pd   -0.10059   -0.14911   -0.04665
 29 Pd    0.07746    0.16038   -0.02822
 30 Au    0.09627   -0.27277    0.24569
 31 Au    0.14110   -0.05582   -0.60956
 32 Pd    0.13297    0.03701    0.05362
 33 Pd    0.06505   -0.04599   -0.01821
 34 Pd   -0.20994   -0.02436   -0.03735
 35 Pd   -0.03790    0.10285    0.36806
 36 Au   -0.02909    0.11584   -0.17039
 37 Pd   -0.06650    0.12074    0.06054
 38 Pd    0.11879    0.05899    0.19740
 39 Pd   -0.18881    0.27004    0.06614
 40 Pd   -0.04419    0.02347   -0.04181
 41 Pd    0.16610    0.33027   -0.04232
 42 Pd    0.03344   -0.01922   -0.08578
 43 Pd   -0.00702   -0.12015   -0.25369
 44 Pd    0.10467    0.13955   -0.09676
 45 Pd   -0.07513   -0.13482   -0.11246
 46 Pd   -0.10592    0.15400   -0.09810
 47 Pd    0.08074   -0.14782    0.03668
 48 Pd    0.08686   -0.08265   -0.10618
 49 Au   -0.11701    0.17745   -0.43110
 50 Pd    0.12183    0.00516    0.08419
 51 Pd   -0.14205   -0.21434   -0.09030
 52 Pd    0.09454    0.09476    0.24615
 53 Pd    0.28486   -0.26819    0.25678
 54 Pd    0.01782   -0.10012    0.22763
 55 Pd   -0.09193   -0.10138   -0.22870
 56 Pd   -0.05639    0.04261   -0.34035
 57 Pd    0.08008   -0.25237   -0.16963
 58 Au   -0.15292   -0.22282   -0.05051
 59 Au    0.01162    0.21983    0.60970
 60 Pd   -0.07905   -0.19110   -0.04147
 61 Pd   -0.01379    0.17404    0.09353
 62 Au    0.11290   -0.18968    0.44081

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Pd            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     3.695493   -0.002116    9.994806    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.131462    2.440442    9.954082    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530320    0.005052    9.976858    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959124    2.467758    9.991215    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384922    3.282635   12.343674    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.956161    0.846864   12.341751    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540972    3.295006   12.339338    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114293    0.824932   12.338143    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535641    1.648944   14.640769    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970957    4.104773   14.648845    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384784    1.662815   14.632354    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784133    4.098329   14.647296    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226527    4.903096   16.927001    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807331    2.464082   16.927276    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.947957    2.463648   16.923910    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548006    4.925466   10.006793    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.936849    7.380881   10.006785    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.367045    4.896904    9.956741    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.795179    7.383565    9.938929    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.215981    8.179126   12.339749    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.797227    5.712792   12.357206    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.364917    8.181536   12.320148    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.946251    5.736871   12.342976    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.371989    6.512095   14.634593    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.814474    9.018570   14.615197    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218538    6.532690   14.635444    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630087    9.003154   14.638694    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.368634    0.020247   16.991002    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.623563    7.357205   16.945832    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547547    0.016038   16.947675    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.805721    7.344839   16.975067    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.391439   -0.005582    9.939044    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809390    2.461073   10.005362    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.871247   -0.004599    9.998179    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.262513    2.454936    9.996265    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.698482    3.286781   12.353639    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.280598    0.830708   12.299793    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.208208    3.288570   12.322886    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.807973    0.825023   12.336572    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.195977    1.665252   14.640280    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.629204    4.097967   14.629485    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.718882    1.671275   14.629434    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124380    4.093698   14.625087    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539098    4.902729   16.925129    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.131504    2.471327   16.940822    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694759    4.901262   16.939252    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272916    2.472772   16.940688    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.222932    4.899963   10.003668    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.642309    7.363851    9.989382    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.690570    4.932489    9.956890    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.133219    7.372632   10.008419    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.525595    8.169807   12.307803    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130490    5.743344   12.341448    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.080873    8.164421   12.342510    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.635405    5.723856   12.339596    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.043194    6.542854   14.610796    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.465513    9.014625   14.599630    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547809    6.527755   14.616702    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.943273    8.988082   14.628614    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.703434    0.021983   17.011468    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950660    7.353006   16.946351    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863364    0.017404   16.959851    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.132326    7.353148   16.994578    ( 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 14:08:55  -196.543382  -1.48
iter:   2 14:11:32  -218.311895  -1.24  -1.74
iter:   3 14:14:10  -186.091717  -1.75  -1.59
iter:   4 14:16:48  -183.286975  -2.57  -2.09
iter:   5 14:19:26  -182.740196  -3.00  -2.34
iter:   6 14:22:04  -182.501853  -3.43  -2.42
iter:   7 14:24:43  -182.366506c -3.47  -2.56
iter:   8 14:27:23  -182.328642c -3.92  -2.68
iter:   9 14:30:04  -182.340061c -3.95  -2.79
iter:  10 14:32:43  -182.292823c -3.90  -2.79
iter:  11 14:35:20  -182.290405c -4.47  -3.05
iter:  12 14:37:57  -182.285239c -4.97  -3.10
iter:  13 14:40:35  -182.287034c -5.17  -3.17
iter:  14 14:43:11  -182.284235c -4.74  -3.20
iter:  15 14:45:50  -182.283969c -5.15  -3.31
iter:  16 14:48:29  -182.283156c -5.28  -3.42
iter:  17 14:51:09  -182.281900c -5.73  -3.42
iter:  18 14:53:47  -182.281337c -5.70  -3.60
iter:  19 14:56:25  -182.281163c -5.58  -3.60
iter:  20 14:59:01  -182.280559c -5.88  -3.79
iter:  21 15:01:37  -182.280664c -6.09  -3.84
iter:  22 15:04:14  -182.280362c -6.47  -3.95
iter:  23 15:06:51  -182.280726c -6.41  -3.98
iter:  24 15:09:29  -182.280425c -6.64  -4.06c
iter:  25 15:12:06  -182.280565c -6.90  -4.17c
iter:  26 15:14:42  -182.280516c -7.17  -4.20c
iter:  27 15:17:20  -182.280700c -7.10  -4.26c
iter:  28 15:20:01  -182.280548c -7.11  -4.28c
iter:  29 15:22:42  -182.280783c -7.13  -4.28c
iter:  30 15:25:24  -182.280664c -7.49c -4.43c

Converged after 30 iterations.

Dipole moment: (-31.671065, -4.205279, 0.077593) |e|*Ang

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

Kinetic:       -329.020305
Potential:      +57.170434
External:        +0.000000
XC:             +95.750390
Entropy (-ST):   -3.542269
Local:           -4.410048
--------------------------
Free energy:   -184.051798
Extrapolated:  -182.280664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51106    1.42233
  0   470     -0.50070    1.37885
  0   471     -0.48930    1.32900
  0   472     -0.47989    1.28642

  1   469     -0.44484    1.11887
  1   470     -0.43609    1.07552
  1   471     -0.42516    1.02100
  1   472     -0.41614    0.97592


Fermi level: -0.42095

No gap

Forces in eV/Ang:
  0 Pd   -0.02057   -0.01329   -0.01290
  1 Au   -0.04497    0.04067   -0.12264
  2 Pd    0.04247   -0.01673    0.01146
  3 Pd    0.02434   -0.01138    0.03843
  4 Pd    0.01487    0.11135    0.01660
  5 Au    0.07027   -0.04897   -0.12287
  6 Pd   -0.03940    0.09760   -0.00911
  7 Pd   -0.00607    0.06237   -0.03818
  8 Pd    0.02308    0.07459    0.04988
  9 Pd    0.06633   -0.00082    0.12739
 10 Pd   -0.00735    0.02778    0.09722
 11 Pd   -0.04975    0.02661    0.16467
 12 Pd    0.06699   -0.09017   -0.12298
 13 Pd    0.01234    0.06880   -0.08209
 14 Pd   -0.02180    0.06947   -0.14841
 15 Pd   -0.03338    0.03030    0.11270
 16 Pd   -0.03451   -0.00055    0.05466
 17 Au    0.02183    0.03622   -0.10177
 18 Au   -0.01034   -0.05396   -0.19879
 19 Au    0.02784   -0.05164   -0.19370
 20 Pd   -0.06700   -0.02348   -0.06156
 21 Pd    0.00010   -0.10909   -0.06049
 22 Pd    0.06407   -0.04859   -0.03224
 23 Pd    0.04357   -0.09389    0.14674
 24 Pd   -0.10339   -0.01273    0.17494
 25 Pd   -0.04126   -0.07344    0.10044
 26 Pd    0.08583    0.01663    0.12840
 27 Au    0.03491    0.00628    0.13605
 28 Pd    0.03969   -0.05281   -0.06699
 29 Pd   -0.03016    0.02458   -0.03218
 30 Au   -0.04335   -0.02435    0.03293
 31 Au   -0.00450   -0.00172   -0.15215
 32 Pd    0.01942   -0.02899    0.09684
 33 Pd   -0.00118   -0.01899   -0.01132
 34 Pd    0.00053    0.04120   -0.00138
 35 Pd    0.03952    0.11936   -0.11062
 36 Au   -0.01679    0.01062    0.06381
 37 Pd   -0.02111    0.05694    0.04983
 38 Pd   -0.03217   -0.00247   -0.05768
 39 Pd    0.04779    0.05915   -0.01478
 40 Pd   -0.04607   -0.00652   -0.00719
 41 Pd   -0.05411   -0.02842    0.11497
 42 Pd    0.02861    0.05033    0.00355
 43 Pd   -0.01468   -0.06992   -0.16123
 44 Pd    0.02153    0.08181   -0.03218
 45 Pd   -0.01176   -0.05236   -0.12102
 46 Pd   -0.01341    0.05493   -0.06867
 47 Pd   -0.03875    0.01272    0.09318
 48 Pd    0.00827    0.03119    0.05678
 49 Au    0.04764   -0.04232   -0.11392
 50 Pd    0.01987   -0.01838    0.03801
 51 Pd    0.00870   -0.01642   -0.04911
 52 Pd   -0.03824   -0.09347   -0.04960
 53 Pd   -0.02250    0.03649   -0.07365
 54 Pd    0.03897   -0.06224   -0.05145
 55 Pd    0.03705   -0.03381    0.10899
 56 Pd   -0.07130   -0.01179    0.11964
 57 Pd   -0.07513   -0.06594    0.07028
 58 Au    0.06701    0.05670    0.10121
 59 Au    0.01490    0.02241    0.17275
 60 Pd    0.01995   -0.06622   -0.07063
 61 Pd   -0.03102    0.02921   -0.03164
 62 Au   -0.02364   -0.00327    0.08730

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Pd            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     3.692095   -0.003937    9.992518    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.128216    2.442134    9.932904    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533447    0.004039    9.974290    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961909    2.468220    9.994010    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387825    3.295970   12.349959    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.963536    0.846046   12.332290    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536808    3.308871   12.342061    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112504    0.832793   12.337452    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537504    1.658968   14.647465    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980348    4.106199   14.665453    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385206    1.669960   14.642890    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776647    4.101721   14.667770    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235871    4.891192   16.909503    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.810559    2.472804   16.914346    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.943787    2.472373   16.903085    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545674    4.930594   10.020385    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.929432    7.382273   10.013957    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.367755    4.897954    9.938313    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.793883    7.379495    9.906817    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.219246    8.171405   12.322121    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.790004    5.706702   12.357088    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.362870    8.167860   12.314006    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.951297    5.731994   12.343744    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375924    6.494930   14.650979    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.806084    9.018522   14.631487    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214583    6.521202   14.646849    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.638994    9.003798   14.653730    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.371055    0.024297   17.012765    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.626287    7.348891   16.937649    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545495    0.021416   16.943648    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.802521    7.337624   16.982782    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.393280   -0.006697    9.912110    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.813743    2.458479   10.016964    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872195   -0.007462    9.996625    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.259092    2.459089    9.995493    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702225    3.301690   12.347503    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.278258    0.833804   12.304028    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.204771    3.296869   12.329402    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.806383    0.825728   12.333464    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.198134    1.676272   14.639741    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.623376    4.097635   14.627997    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.715650    1.673606   14.641449    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.128100    4.098947   14.624058    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.537358    4.893004   16.903090    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.135620    2.482690   16.935658    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.692213    4.893236   16.924000    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.269677    2.481400   16.931466    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.219984    4.898920   10.014583    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.644663    7.365931    9.993902    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.693900    4.930749    9.937143    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.137436    7.370684   10.014018    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.524203    8.164437   12.300874    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127827    5.734576   12.340041    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.083106    8.164012   12.338620    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.640011    5.715312   12.337677    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.045768    6.537433   14.619061    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.456691    9.014027   14.607223    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.540825    6.516277   14.621664    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.948150    8.990661   14.638972    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.705275    0.028106   17.040682    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951556    7.342513   16.937851    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859705    0.023520   16.957901    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.131582    7.349642   17.011542    ( 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 15:29:17  -186.525310  -2.12
iter:   2 15:31:58  -202.678778  -1.65  -2.02
iter:   3 15:34:38  -183.635812  -2.19  -1.71
iter:   4 15:37:18  -182.491387  -2.93  -2.36
iter:   5 15:39:58  -182.391615  -3.54  -2.79
iter:   6 15:42:57  -182.369444c -4.09  -2.91
iter:   7 15:45:37  -182.356783c -4.49  -3.02
iter:   8 15:48:15  -182.349669c -4.45  -3.10
iter:   9 15:50:53  -182.351262c -4.75  -3.22
iter:  10 15:53:31  -182.343630c -4.96  -3.23
iter:  11 15:56:06  -182.343771c -5.48  -3.45
iter:  12 15:58:42  -182.342839c -5.54  -3.49
iter:  13 16:01:22  -182.342928c -5.60  -3.59
iter:  14 16:04:03  -182.342426c -5.54  -3.66
iter:  15 16:06:43  -182.342744c -6.09  -3.70
iter:  16 16:09:22  -182.342167c -6.17  -3.80
iter:  17 16:12:02  -182.342053c -6.32  -3.80
iter:  18 16:14:45  -182.341776c -6.24  -3.97
iter:  19 16:17:30  -182.341708c -6.52  -3.96
iter:  20 16:20:11  -182.341621c -6.81  -4.15c
iter:  21 16:22:51  -182.342024c -6.44  -4.14c
iter:  22 16:25:31  -182.341672c -7.00  -4.26c
iter:  23 16:28:15  -182.341806c -6.98  -4.35c
iter:  24 16:31:00  -182.341782c -7.56c -4.58c

Converged after 24 iterations.

Dipole moment: (-31.397100, -4.793944, 0.082221) |e|*Ang

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

Kinetic:       -330.770882
Potential:      +58.499808
External:        +0.000000
XC:             +96.148319
Entropy (-ST):   -3.537887
Local:           -4.450083
--------------------------
Free energy:   -184.110726
Extrapolated:  -182.341782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51556    1.42186
  0   470     -0.50454    1.37553
  0   471     -0.49691    1.34228
  0   472     -0.48175    1.27372

  1   469     -0.44952    1.11915
  1   470     -0.44041    1.07404
  1   471     -0.42811    1.01268
  1   472     -0.42039    0.97407


Fermi level: -0.42557

No gap

Forces in eV/Ang:
  0 Pd    0.00233   -0.00013    0.01600
  1 Au   -0.01443    0.01624   -0.04875
  2 Pd    0.01532   -0.00353    0.01573
  3 Pd    0.00370    0.00083    0.04670
  4 Pd   -0.03270    0.02193    0.00195
  5 Au    0.01874   -0.03546   -0.02701
  6 Pd    0.01869   -0.03678   -0.02804
  7 Pd    0.02250    0.01673   -0.01416
  8 Pd    0.01108   -0.01399   -0.09698
  9 Pd    0.04178    0.01026   -0.00076
 10 Pd   -0.00714   -0.06398   -0.01302
 11 Pd   -0.03789    0.01602    0.05430
 12 Pd    0.02129   -0.01342    0.02688
 13 Pd   -0.02506    0.02281    0.03069
 14 Pd    0.02742    0.01686    0.00954
 15 Pd   -0.00890   -0.01289    0.04165
 16 Pd    0.02875   -0.02390   -0.00900
 17 Au    0.00407    0.02818   -0.05508
 18 Au   -0.01329   -0.02702   -0.10705
 19 Au   -0.04472   -0.00121    0.01143
 20 Pd   -0.01872    0.06386   -0.06885
 21 Pd    0.05664   -0.03389    0.00753
 22 Pd    0.04834   -0.02131    0.00097
 23 Pd    0.00170    0.02487    0.07924
 24 Pd   -0.02885   -0.03645    0.03388
 25 Pd   -0.02554    0.06640   -0.05681
 26 Pd   -0.01189    0.02021   -0.01420
 27 Au    0.01438    0.00229    0.09870
 28 Pd    0.02835   -0.00838   -0.00718
 29 Pd   -0.02054   -0.00574    0.00540
 30 Au   -0.01773    0.00796    0.04442
 31 Au   -0.00418    0.00361   -0.07869
 32 Pd   -0.01353   -0.01821    0.06540
 33 Pd   -0.00183    0.00884   -0.01392
 34 Pd    0.02754    0.01495    0.01647
 35 Pd    0.01589   -0.01018   -0.09974
 36 Au    0.02113   -0.00411    0.06202
 37 Pd   -0.00406    0.00161    0.05358
 38 Pd   -0.04361   -0.01810   -0.02332
 39 Pd    0.02683   -0.04286   -0.05969
 40 Pd    0.02003   -0.01657   -0.09042
 41 Pd   -0.02702   -0.04484    0.03741
 42 Pd   -0.02696   -0.01569   -0.04989
 43 Pd   -0.00815    0.00814   -0.01478
 44 Pd   -0.02222    0.01451    0.02399
 45 Pd    0.02123   -0.01477   -0.04205
 46 Pd    0.02568   -0.02969    0.00830
 47 Pd   -0.02028    0.03670    0.04836
 48 Pd    0.01323    0.00137    0.01252
 49 Au    0.01416   -0.01645   -0.08328
 50 Pd   -0.03105   -0.01426   -0.01283
 51 Pd    0.02828    0.02257    0.09856
 52 Pd   -0.04762   -0.00304   -0.04473
 53 Pd   -0.04846    0.04817   -0.03509
 54 Pd    0.01325    0.02185   -0.03881
 55 Pd    0.02111    0.01610    0.03537
 56 Pd    0.01157   -0.00767    0.09794
 57 Pd   -0.02741    0.07240    0.00530
 58 Au    0.02055    0.01018    0.02948
 59 Au   -0.01437   -0.00357    0.10601
 60 Pd    0.00638   -0.02152   -0.02874
 61 Pd   -0.00088   -0.00491   -0.02944
 62 Au   -0.00834    0.01315    0.04869

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Pd            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     3.691181   -0.004523    9.993653    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.126105    2.443754    9.919222    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535682    0.003587    9.974452    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963108    2.468944   10.000068    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384903    3.302399   12.353114    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.967628    0.842802   12.327732    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538102    3.308790   12.340390    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114495    0.837159   12.336559    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539150    1.660336   14.637559    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.988518    4.108275   14.670362    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384794    1.665089   14.643927    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769467    4.104701   14.680394    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241464    4.885912   16.907186    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808839    2.478186   16.913687    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.945587    2.477000   16.897625    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544374    4.930840   10.029347    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.930024    7.380105   10.015018    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.367942    4.900839    9.924685    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.791864    7.375668    9.882395    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214620    8.168686   12.320113    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785891    5.711998   12.350515    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.368734    8.159693   12.313517    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.957964    5.728256   12.345326    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.376886    6.491610   14.665016    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.801258    9.014408   14.638960    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.210593    6.525464   14.642853    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.639644    9.006108   14.656084    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.373031    0.026601   17.032501    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.629999    7.344998   16.934433    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.542807    0.022865   16.943143    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.799976    7.335432   16.991436    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.393920   -0.006809    9.892526    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.813835    2.455744   10.028277    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872528   -0.007329    9.994419    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.260596    2.461885    9.997147    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704965    3.304762   12.335398    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.280124    0.834653   12.311946    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203065    3.299785   12.337983    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.801167    0.823960   12.330742    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.201085    1.675121   14.632555    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.624136    4.095618   14.616252    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.712289    1.670269   14.648950    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125890    4.098265   14.617220    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.535871    4.890928   16.894374    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134442    2.488076   16.936824    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693816    4.888697   16.914346    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.271501    2.480698   16.929646    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.217114    4.902466   10.023535    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.647322    7.366235    9.996095    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.695937    4.929132    9.919702    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.135277    7.368449   10.014280    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.526648    8.164805   12.310823    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121722    5.732407   12.335351    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.079078    8.168554   12.334532    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.642916    5.715329   12.333497    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048590    6.537537   14.624443    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.455580    9.013132   14.619615    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.536035    6.521043   14.622773    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.951199    8.991501   14.645028    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.704031    0.030303   17.064226    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.952191    7.336235   16.931919    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858589    0.025328   16.954219    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.130908    7.349446   17.024046    ( 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 16:34:54  -182.612482  -2.78
iter:   2 16:37:34  -184.024899  -2.90  -2.63
iter:   3 16:40:16  -182.443569  -3.23  -2.21
iter:   4 16:42:58  -182.374707  -4.26  -2.92
iter:   5 16:45:38  -182.372034c -4.74  -3.28
iter:   6 16:48:19  -182.369581c -5.10  -3.33
iter:   7 16:50:59  -182.367636c -4.99  -3.44
iter:   8 16:53:39  -182.367012c -5.38  -3.61
iter:   9 16:56:18  -182.366966c -5.84  -3.72
iter:  10 16:58:58  -182.367794c -5.77  -3.80
iter:  11 17:01:38  -182.366589c -5.99  -3.80
iter:  12 17:04:16  -182.366776c -6.37  -3.91
iter:  13 17:06:56  -182.366621c -6.70  -4.11c
iter:  14 17:09:36  -182.366485c -6.69  -4.16c
iter:  15 17:12:19  -182.366537c -6.81  -4.27c
iter:  16 17:15:01  -182.366536c -6.97  -4.42c
iter:  17 17:17:41  -182.366405c -7.36  -4.47c
iter:  18 17:20:19  -182.366468c -7.51c -4.51c

Converged after 18 iterations.

Dipole moment: (-32.095651, -5.224950, 0.083129) |e|*Ang

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

Kinetic:       -333.384280
Potential:      +60.637429
External:        +0.000000
XC:             +96.587772
Entropy (-ST):   -3.530709
Local:           -4.442035
--------------------------
Free energy:   -184.131822
Extrapolated:  -182.366468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51944    1.42290
  0   470     -0.50912    1.37960
  0   471     -0.50155    1.34676
  0   472     -0.48577    1.27554

  1   469     -0.45303    1.11861
  1   470     -0.44392    1.07344
  1   471     -0.43099    1.00896
  1   472     -0.42342    0.97112


Fermi level: -0.42920

No gap

Forces in eV/Ang:
  0 Pd    0.01094   -0.00056    0.03305
  1 Au    0.01297   -0.01067   -0.02184
  2 Pd   -0.00675   -0.00656    0.00614
  3 Pd   -0.00201    0.00544    0.01604
  4 Pd   -0.00544   -0.00987   -0.00145
  5 Au    0.00212   -0.03264   -0.02013
  6 Pd    0.01653   -0.04286   -0.02072
  7 Pd    0.00758   -0.01008   -0.01150
  8 Pd   -0.00910   -0.02326   -0.04052
  9 Pd   -0.02514    0.00943   -0.03327
 10 Pd    0.00954   -0.06619   -0.01248
 11 Pd    0.01285    0.00876   -0.01267
 12 Pd    0.01695    0.03109    0.02857
 13 Pd   -0.01278   -0.01317    0.04125
 14 Pd    0.01540   -0.01743    0.03527
 15 Pd    0.00707   -0.01718    0.00156
 16 Pd    0.01243   -0.00734    0.00216
 17 Au   -0.00630   -0.01025   -0.02432
 18 Au    0.00970    0.02333   -0.05384
 19 Au   -0.03848    0.02912    0.00452
 20 Pd   -0.00283    0.02754   -0.02753
 21 Pd    0.02443    0.01891    0.01068
 22 Pd   -0.00290    0.01439    0.01893
 23 Pd   -0.00624    0.04440    0.01463
 24 Pd   -0.01012   -0.00132    0.01609
 25 Pd    0.00021    0.03581   -0.02661
 26 Pd   -0.01718    0.01591   -0.00900
 27 Au   -0.01538    0.00029    0.04602
 28 Pd   -0.00464    0.01264    0.00745
 29 Pd   -0.00428   -0.00161    0.00049
 30 Au    0.02345    0.01174    0.03911
 31 Au   -0.00236    0.00416   -0.04255
 32 Pd   -0.01422    0.01292    0.03703
 33 Pd    0.00551   -0.00047    0.02219
 34 Pd    0.00729   -0.00118    0.02310
 35 Pd    0.00832   -0.04815   -0.06696
 36 Au    0.01895   -0.02471   -0.00638
 37 Pd   -0.02135   -0.00528    0.02075
 38 Pd   -0.00974   -0.03442   -0.00580
 39 Pd   -0.02679   -0.03018   -0.00177
 40 Pd    0.00643    0.00728   -0.04453
 41 Pd    0.02386   -0.03896    0.00527
 42 Pd   -0.00169   -0.03034   -0.05788
 43 Pd   -0.00633    0.03098    0.02046
 44 Pd    0.00007   -0.02729    0.00920
 45 Pd    0.01406    0.00187   -0.01073
 46 Pd    0.00601   -0.03429    0.01613
 47 Pd    0.00235    0.01035    0.01191
 48 Pd   -0.00628   -0.00377   -0.01350
 49 Au   -0.01480    0.00278   -0.06020
 50 Pd   -0.00854    0.00909   -0.00127
 51 Pd    0.00983    0.01525    0.05041
 52 Pd   -0.01214    0.04085   -0.01863
 53 Pd   -0.00870    0.03178    0.00484
 54 Pd    0.00746    0.03907   -0.02655
 55 Pd   -0.00073    0.03610   -0.02017
 56 Pd   -0.00092   -0.00025    0.04878
 57 Pd   -0.01246    0.03934   -0.02264
 58 Au    0.03186   -0.00074    0.01791
 59 Au   -0.01106   -0.02511    0.05381
 60 Pd   -0.01100    0.00331    0.02761
 61 Pd    0.00633   -0.00554    0.00302
 62 Au    0.00558    0.00960    0.03827

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Pd            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     3.692002   -0.005057    9.998494    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.126846    2.442981    9.908783    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535868    0.002318    9.975062    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963602    2.470000   10.004674    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383676    3.304925   12.354744    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.970311    0.836847   12.321875    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540252    3.304601   12.337219    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115933    0.838187   12.334439    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538604    1.658870   14.629721    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.988679    4.110470   14.669494    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386119    1.654991   14.644061    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.768092    4.107391   14.685437    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.247037    4.887080   16.908013    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806931    2.479192   16.917580    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.947753    2.477160   16.897994    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544639    4.929166   10.034337    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.930918    7.378581   10.016754    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.367213    4.900401    9.914322    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.792491    7.377291    9.862415    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.208117    8.170978   12.317350    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.783125    5.716705   12.344401    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373764    8.157937   12.313967    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.960334    5.728490   12.348618    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.376888    6.494566   14.673875    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796979    9.012969   14.646139    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.208815    6.530230   14.639554    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.638723    9.009246   14.657806    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.371761    0.027903   17.048382    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630869    7.344441   16.933305    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.541041    0.023856   16.942441    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.802137    7.335452   17.000872    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.394012   -0.006390    9.876443    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.812421    2.456416   10.038857    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.873564   -0.007794    9.996785    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.261632    2.463196   10.000915    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.707593    3.300914   12.320931    ( 0.0000,  0.0000,  0.0000)
  36 Au     2.283096    0.831730   12.314060    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.198908    3.301140   12.344566    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.797915    0.818481   12.328543    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.198416    1.672006   14.630071    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.624401    4.096033   14.606029    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714245    1.663839   14.653837    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125565    4.094441   14.606570    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.534231    4.893367   16.891414    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134723    2.487406   16.937734    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.695974    4.886409   16.907558    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.272442    2.476769   16.930055    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.216126    4.904910   10.029628    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.647530    7.366121    9.995501    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.694923    4.928739    9.902741    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.134014    7.368816   10.015026    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528634    8.166369   12.320094    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.117695    5.736358   12.330942    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.076882    8.174570   12.333352    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.645586    5.719755   12.328000    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.049746    6.542042   14.624434    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.453747    9.012726   14.631719    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.531673    6.526491   14.620605    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.957584    8.992108   14.651084    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.702326    0.028166   17.083487    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950928    7.333275   16.932897    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858618    0.025960   16.953243    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.131378    7.350300   17.035892    ( 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 17:24:07  -182.558726  -2.92
iter:   2 17:26:45  -183.614653  -3.03  -2.67
iter:   3 17:29:31  -182.444380  -3.35  -2.29
iter:   4 17:32:14  -182.383484  -4.34  -2.93
iter:   5 17:34:59  -182.381903c -4.94  -3.33
iter:   6 17:37:42  -182.380776c -5.26  -3.39
iter:   7 17:40:25  -182.379403c -5.14  -3.50
iter:   8 17:43:08  -182.379325c -5.59  -3.68
iter:   9 17:45:48  -182.379982c -5.89  -3.75
iter:  10 17:48:30  -182.378924c -6.05  -3.73
iter:  11 17:51:12  -182.378777c -5.94  -3.82
iter:  12 17:53:57  -182.378998c -6.37  -4.05c
iter:  13 17:56:42  -182.378691c -6.66  -4.05c
iter:  14 17:59:29  -182.378690c -6.99  -4.17c
iter:  15 18:02:16  -182.378793c -6.99  -4.24c
iter:  16 18:05:01  -182.378475c -6.90  -4.20c
iter:  17 18:07:46  -182.378523c -7.07  -4.33c
iter:  18 18:10:31  -182.378577c -7.47c -4.57c

Converged after 18 iterations.

Dipole moment: (-32.033338, -5.399521, 0.082667) |e|*Ang

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

Kinetic:       -335.728046
Potential:      +62.566079
External:        +0.000000
XC:             +96.995357
Entropy (-ST):   -3.525073
Local:           -4.449431
--------------------------
Free energy:   -184.141114
Extrapolated:  -182.378577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52228    1.42535
  0   470     -0.51245    1.38430
  0   471     -0.50488    1.35155
  0   472     -0.48870    1.27875

  1   469     -0.45526    1.11856
  1   470     -0.44624    1.07390
  1   471     -0.43273    1.00647
  1   472     -0.42534    0.96954


Fermi level: -0.43143

No gap

Forces in eV/Ang:
  0 Pd    0.00808   -0.00166    0.01487
  1 Au    0.01562   -0.01200   -0.00977
  2 Pd   -0.00775    0.00145   -0.01486
  3 Pd   -0.00278   -0.00250   -0.00782
  4 Pd   -0.00235   -0.02469    0.01603
  5 Au   -0.00138   -0.00450   -0.00160
  6 Pd    0.01027   -0.02254   -0.02002
  7 Pd    0.00449   -0.01368   -0.00462
  8 Pd    0.01230   -0.01762    0.00482
  9 Pd   -0.03202   -0.01384   -0.02379
 10 Pd   -0.00682   -0.01220   -0.00028
 11 Pd    0.01368   -0.00428   -0.02390
 12 Pd    0.01957    0.02154    0.00307
 13 Pd    0.00123   -0.01786    0.01822
 14 Pd   -0.00237   -0.01866    0.00736
 15 Pd    0.00094   -0.00538   -0.01040
 16 Pd    0.00588   -0.00092    0.01876
 17 Au   -0.00124    0.00225    0.00974
 18 Au   -0.00006    0.01570   -0.00646
 19 Au   -0.00930    0.01111    0.01091
 20 Pd    0.00063    0.01105   -0.00355
 21 Pd   -0.00349    0.01992    0.00287
 22 Pd   -0.01950    0.02062    0.00534
 23 Pd    0.00026    0.02194   -0.01446
 24 Pd    0.02157    0.00723    0.00945
 25 Pd    0.00997    0.01618   -0.01127
 26 Pd   -0.02399    0.00562   -0.00401
 27 Au   -0.02149   -0.00854    0.00933
 28 Pd    0.00033    0.02079    0.00709
 29 Pd    0.00172    0.00453    0.00072
 30 Au    0.02748    0.01233    0.01777
 31 Au    0.00475    0.00314   -0.01034
 32 Pd   -0.00173    0.01350    0.01213
 33 Pd    0.00136   -0.00421    0.02981
 34 Pd   -0.01012   -0.01169    0.01603
 35 Pd   -0.00772   -0.02179   -0.02262
 36 Au   -0.01196   -0.00535    0.00681
 37 Pd   -0.00175   -0.01655    0.00271
 38 Pd    0.01830   -0.02600    0.00630
 39 Pd   -0.01481   -0.01160    0.01949
 40 Pd    0.01711   -0.00139   -0.00556
 41 Pd    0.01128   -0.00443   -0.01202
 42 Pd   -0.00598   -0.01306   -0.03262
 43 Pd   -0.01457    0.01170    0.00408
 44 Pd    0.00883   -0.02754   -0.01448
 45 Pd    0.01004    0.00136   -0.02178
 46 Pd   -0.00057   -0.00918   -0.00741
 47 Pd   -0.00061   -0.00362   -0.00738
 48 Pd   -0.00709    0.00353   -0.01542
 49 Au   -0.00464    0.00733   -0.01894
 50 Pd    0.00696    0.01563    0.01204
 51 Pd    0.00194    0.01129    0.01195
 52 Pd   -0.00080    0.01853   -0.01752
 53 Pd    0.00193    0.01172    0.00936
 54 Pd    0.00532    0.02638   -0.01484
 55 Pd   -0.00935    0.01857   -0.02187
 56 Pd    0.00761   -0.00377    0.02096
 57 Pd   -0.00792    0.01094    0.00138
 58 Au   -0.00362    0.00515    0.01026
 59 Au    0.00073   -0.02129    0.01876
 60 Pd   -0.00972    0.01430    0.04245
 61 Pd    0.00119   -0.00289    0.02115
 62 Au   -0.00743    0.00370    0.01006

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.652    43.651   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    223.673   223.673   1.1% |
Hamiltonian:                                25.893     0.121   0.0% |
 Atomic:                                     5.471     4.321   0.0% |
  XC Correction:                             1.150     1.150   0.0% |
 Calculate atomic Hamiltonians:             14.896    14.896   0.1% |
 Communicate:                                0.042     0.042   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 5.301     5.301   0.0% |
LCAO initialization:                       231.542     0.391   0.0% |
 LCAO eigensolver:                          10.227     0.005   0.0% |
  Calculate projections:                     0.164     0.164   0.0% |
  DenseAtomicCorrection:                     0.119     0.119   0.0% |
  Distribute overlap matrix:                 0.022     0.022   0.0% |
  Orbital Layouts:                           2.140     2.140   0.0% |
  Potential matrix:                          7.691     7.691   0.0% |
  Sum over cells:                            0.088     0.088   0.0% |
 LCAO to grid:                             218.653   218.653   1.1% |
 Set positions (LCAO WFS):                   2.270     0.496   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.325     1.325   0.0% |
  ST tci:                                    0.360     0.360   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.908     0.908   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               19696.139  1290.341   6.4% |--|
 Davidson:                               16419.144  3197.807  15.8% |-----|
  Apply H:                                1524.146  1498.532   7.4% |--|
   HMM T:                                   25.614    25.614   0.1% |
  Subspace diag:                          2694.800     0.040   0.0% |
   calc_h_matrix:                         1923.966   461.610   2.3% ||
    Apply H:                              1462.355  1435.559   7.1% |--|
     HMM T:                                 26.797    26.797   0.1% |
   diagonalize:                             87.618    87.618   0.4% |
   rotate_psi:                             683.176   683.176   3.4% ||
  calc. matrices:                         5990.742  2986.199  14.7% |-----|
   Apply H:                               3004.543  2952.410  14.5% |-----|
    HMM T:                                  52.133    52.133   0.3% |
  diagonalize:                            1786.938  1786.938   8.8% |---|
  rotate_psi:                             1224.711  1224.711   6.0% |-|
 Density:                                 1248.220     0.009   0.0% |
  Atomic density matrices:                   3.073     3.073   0.0% |
  Mix:                                     474.458   474.458   2.3% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          770.530   770.522   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              683.686     3.006   0.0% |
  Atomic:                                  166.950   138.940   0.7% |
   XC Correction:                           28.010    28.010   0.1% |
  Calculate atomic Hamiltonians:           382.922   382.922   1.9% ||
  Communicate:                               0.898     0.898   0.0% |
  Poisson:                                   1.386     1.386   0.0% |
  XC 3D grid:                              128.523   128.523   0.6% |
 Orthonormalize:                            54.749     0.003   0.0% |
  calc_s_matrix:                             8.906     8.906   0.0% |
  inverse-cholesky:                          1.548     1.548   0.0% |
  projections:                              30.218    30.218   0.1% |
  rotate_psi_s:                             14.074    14.074   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      80.584    80.584   0.4% |
-------------------------------------------------------------------
Total:                                             20302.459 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 18:11:16 2023
