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

User:   lacmarco@node437.cluster
Date:   Mon Mar 27 13:21:29 2023
Arch:   x86_64
Pid:    9076
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 ...

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

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

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: 253.85 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     Pd     Pd               
                 Pd     Pd    PAu    PPd    Pd     Au       
                                                            
            Au     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Pd     Pd     Au     Pd           
               Pd    PPd    PPd    PPd    Pd                
                                                            
                Pd    AAu    PAu    APd    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 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 Pd     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 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    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 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     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 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 13:29:58  -239.384694
iter:   2 13:33:08  -222.495311  -1.32  -1.20
iter:   3 13:36:17  -222.651565  -1.29  -1.27
iter:   4 13:39:30  -226.272468  -0.88  -1.30
iter:   5 13:42:43  -202.793957  -0.92  -1.39
iter:   6 13:46:04  -191.925352  -1.88  -1.74
iter:   7 13:49:14  -187.831376  -1.96  -1.80
iter:   8 13:52:22  -187.091255  -2.52  -1.84
iter:   9 13:55:35  -187.242095  -2.12  -1.92
iter:  10 13:58:46  -185.426564  -2.55  -2.00
iter:  11 14:02:07  -185.222015  -3.00  -2.12
iter:  12 14:05:19  -185.112006c -3.19  -2.18
iter:  13 14:08:32  -184.879168c -2.75  -2.24
iter:  14 14:12:08  -184.867793c -3.38  -2.39
iter:  15 14:15:15  -184.852460c -3.75  -2.45
iter:  16 14:18:25  -184.874807c -3.50  -2.51
iter:  17 14:21:39  -184.826486c -3.84  -2.55
iter:  18 14:24:58  -184.784142c -4.12  -2.63
iter:  19 14:28:06  -184.775172c -4.24  -2.76
iter:  20 14:31:21  -184.772328c -4.29  -2.84
iter:  21 14:34:34  -184.771264c -4.58  -2.95
iter:  22 14:37:47  -184.774563c -4.80  -3.05
iter:  23 14:41:05  -184.773521c -4.96  -3.10
iter:  24 14:44:27  -184.767356c -5.09  -3.15
iter:  25 14:47:43  -184.765565c -5.14  -3.27
iter:  26 14:51:03  -184.763897c -5.14  -3.38
iter:  27 14:54:17  -184.763330c -5.45  -3.50
iter:  28 14:57:31  -184.763384c -5.69  -3.55
iter:  29 15:00:53  -184.762983c -5.69  -3.56
iter:  30 15:04:13  -184.761876c -5.92  -3.56
iter:  31 15:07:28  -184.761337c -5.95  -3.72
iter:  32 15:10:41  -184.761015c -6.14  -3.85
iter:  33 15:13:56  -184.760914c -6.48  -3.97
iter:  34 15:17:08  -184.760853c -6.61  -4.04c
iter:  35 15:20:20  -184.760741c -6.65  -4.09c
iter:  36 15:23:41  -184.760727c -7.02  -4.08c
iter:  37 15:26:55  -184.760654c -7.33  -4.22c
iter:  38 15:30:14  -184.760631c -7.45c -4.28c

Converged after 38 iterations.

Dipole moment: (-33.923404, 0.221700, -0.005884) |e|*Ang

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

Kinetic:       -299.151316
Potential:      +31.404266
External:        +0.000000
XC:             +89.013396
Entropy (-ST):   -3.471834
Local:           -4.291060
--------------------------
Free energy:   -186.496548
Extrapolated:  -184.760631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43576    1.41916
  0   476     -0.42845    1.38858
  0   477     -0.41642    1.33635
  0   478     -0.38565    1.19368

  1   475     -0.36915    1.11317
  1   476     -0.36148    1.07516
  1   477     -0.34920    1.01391
  1   478     -0.33753    0.95558


Fermi level: -0.34642

No gap

Forces in eV/Ang:
  0 Au    0.09131    0.19074   -0.47923
  1 Pd   -0.01508    0.05597   -0.03270
  2 Pd    0.20155    0.19153   -0.09704
  3 Pd   -0.03036   -0.10691   -0.15305
  4 Au    0.00635    0.13548   -0.20550
  5 Pd   -0.11525   -0.14988    0.07580
  6 Au   -0.23514   -0.02728   -0.01059
  7 Pd   -0.05413    0.10692    0.22886
  8 Pd   -0.00615   -0.07778    0.13667
  9 Pd   -0.21017   -0.11825    0.08709
 10 Pd   -0.24289   -0.08540    0.25694
 11 Au    0.24462    0.00354   -0.01207
 12 Pd    0.16330    0.15526    0.08453
 13 Pd   -0.07043   -0.19627    0.08346
 14 Au   -0.10162    0.06117    0.61312
 15 Pd   -0.10784   -0.11454   -0.08886
 16 Pd    0.05812   -0.00786   -0.02818
 17 Pd    0.01447   -0.24944   -0.00628
 18 Pd   -0.02453   -0.00220   -0.05340
 19 Au   -0.02325   -0.24065   -0.61164
 20 Au    0.18626    0.07794    0.25148
 21 Pd   -0.00273   -0.02521    0.07718
 22 Pd   -0.24707   -0.07787    0.38477
 23 Pd    0.05764    0.23430   -0.06957
 24 Pd    0.05151    0.28712   -0.18771
 25 Pd   -0.05925    0.04778    0.07852
 26 Pd    0.11980    0.08086    0.05362
 27 Pd   -0.14566    0.06703    0.11343
 28 Pd   -0.13351    0.16103    0.06247
 29 Pd   -0.16959   -0.02430   -0.07283
 30 Pd    0.00685   -0.02586   -0.13516
 31 Pd    0.07216    0.14017   -0.09589
 32 Pd   -0.26593    0.06647   -0.11017
 33 Pd    0.02340    0.18481   -0.17417
 34 Au    0.01302    0.10732   -0.63771
 35 Pd    0.03404    0.22286    0.05906
 36 Pd   -0.16221    0.02420    0.09562
 37 Pd    0.20376    0.14609    0.37258
 38 Pd    0.32411    0.14400   -0.08503
 39 Au   -0.04109    0.04364    0.01191
 40 Pd    0.17103   -0.02362   -0.04196
 41 Pd    0.18089    0.13090   -0.24483
 42 Pd    0.09062   -0.07685   -0.19137
 43 Pd   -0.13126   -0.12460    0.06601
 44 Pd   -0.09066   -0.20585    0.08370
 45 Pd    0.14839    0.02660   -0.11783
 46 Pd   -0.03135   -0.00412   -0.02560
 47 Au    0.01461   -0.00268    0.44375
 48 Pd    0.09909   -0.13751    0.06741
 49 Pd    0.07260   -0.05323   -0.06812
 50 Pd   -0.12168   -0.09592    0.08432
 51 Au   -0.09583   -0.19458   -0.44259
 52 Pd    0.25901   -0.17134    0.10904
 53 Pd   -0.16677   -0.05330    0.05614
 54 Pd   -0.15005   -0.13837    0.06783
 55 Pd    0.10974   -0.16728    0.05566
 56 Pd   -0.37046   -0.24291   -0.22216
 57 Au   -0.12918    0.25809   -0.03612
 58 Au    0.25330   -0.26601   -0.23004
 59 Pd    0.30914    0.12470   -0.05369
 60 Pd    0.03540   -0.13233   -0.10410
 61 Pd    0.16590    0.15555    0.09796
 62 Pd    0.08447    0.07246    0.08678
 63 Au   -0.12600   -0.08399    0.78035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.711403    0.019074    9.952077    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119528    2.462969    9.996730    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559956    0.019153    9.990296    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955529    2.446681    9.984695    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377965    3.290045   12.296282    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947040    0.804136   12.324412    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.516286    3.273768   12.315773    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115623    0.829816   12.339718    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539186    1.630470   14.647332    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937548    4.083795   14.642374    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.353041    1.629708   14.659359    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.820556    4.095975   14.632458    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231188    4.930270   16.958950    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789051    2.437745   16.958844    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367167    4.920861   17.011810    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.947781    2.445918   16.941611    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545613    4.913958    9.997182    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960012    7.347172    9.999372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374877    4.914524    9.994660    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.793769    7.348051    9.938836    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.233484    8.199034   12.341981    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795821    5.731347   12.324551    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.352622    8.183453   12.355310    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964329    5.757298   12.309875    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382480    6.581704   14.614894    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790169    9.015142   14.641517    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226838    6.561078   14.639027    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619056    9.017067   14.645008    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363979    0.016103   16.956745    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.616663    7.369686   16.943215    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540485   -0.002586   16.936981    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803310    7.386134   16.940909    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350736    0.006647    9.988983    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798434    2.475853    9.982583    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.866045    0.010732    9.936229    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.286912    2.479658   10.005906    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686050    3.278916   12.326394    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303883    0.833733   12.354091    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.247269    3.290896   12.308329    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.791985    0.823488   12.318024    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.231961    1.635886   14.629469    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651711    4.108710   14.609182    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711334    1.630563   14.614528    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107910    4.083160   14.640266    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530735    4.894159   16.958868    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135875    2.460032   16.938715    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699137    4.914332   16.947938    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.284968    2.457105   16.994873    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224767    4.900993   10.006741    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640883    7.366793    9.993188    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690103    4.905152   10.008432    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111453    7.352658    9.955741    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.565702    8.174107   12.327737    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104360    5.728538   12.322447    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.037382    8.177403   12.323616    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644596    5.717140   12.322398    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.015341    6.528701   14.611450    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.458234    9.036174   14.630054    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.565131    6.526391   14.610661    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.989479    9.022834   14.628296    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705812   -0.013233   16.940088    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.975155    7.387671   16.960293    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873190    0.007246   16.959176    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.108436    7.363717   17.028533    ( 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 15:35:01  -192.923248  -1.54
iter:   2 15:38:17  -203.468516  -1.54  -1.87
iter:   3 15:41:35  -189.173346  -1.96  -1.73
iter:   4 15:44:52  -186.238016  -2.71  -2.04
iter:   5 15:48:24  -185.365055  -3.11  -2.30
iter:   6 15:51:51  -185.185505  -3.34  -2.51
iter:   7 15:55:11  -185.133409c -3.61  -2.65
iter:   8 15:58:27  -185.091959c -3.66  -2.74
iter:   9 16:01:42  -185.090745c -3.95  -2.90
iter:  10 16:04:54  -185.088564c -4.43  -2.97
iter:  11 16:08:08  -185.074455c -4.81  -2.99
iter:  12 16:11:24  -185.071611c -5.10  -3.11
iter:  13 16:14:47  -185.069122c -4.91  -3.19
iter:  14 16:18:01  -185.068135c -5.03  -3.29
iter:  15 16:21:22  -185.069364c -5.14  -3.36
iter:  16 16:24:41  -185.070056c -5.47  -3.38
iter:  17 16:28:02  -185.067172c -5.70  -3.37
iter:  18 16:31:18  -185.066879c -5.65  -3.50
iter:  19 16:34:37  -185.066301c -5.62  -3.65
iter:  20 16:37:53  -185.066114c -6.03  -3.77
iter:  21 16:41:09  -185.066123c -6.16  -3.81
iter:  22 16:44:23  -185.067723c -5.95  -3.87
iter:  23 16:47:44  -185.066012c -5.98  -3.65
iter:  24 16:51:09  -185.066117c -6.45  -3.98
iter:  25 16:54:26  -185.066140c -6.76  -4.13c
iter:  26 16:57:42  -185.066137c -7.16  -4.19c
iter:  27 17:00:58  -185.066234c -7.15  -4.22c
iter:  28 17:04:18  -185.066468c -6.94  -4.30c
iter:  29 17:07:34  -185.066273c -7.09  -4.13c
iter:  30 17:10:49  -185.066349c -7.54c -4.36c

Converged after 30 iterations.

Dipole moment: (-34.187805, -2.190946, -0.004027) |e|*Ang

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

Kinetic:       -324.717483
Potential:      +54.007331
External:        +0.000000
XC:             +91.624780
Entropy (-ST):   -3.474332
Local:           -4.243811
--------------------------
Free energy:   -186.803515
Extrapolated:  -185.066349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44320    1.42033
  0   476     -0.43393    1.38143
  0   477     -0.41921    1.31685
  0   478     -0.38971    1.17872

  1   475     -0.37728    1.11795
  1   476     -0.37154    1.08954
  1   477     -0.35602    1.01219
  1   478     -0.34919    0.97803


Fermi level: -0.35358

No gap

Forces in eV/Ang:
  0 Au    0.05403   -0.01193   -0.12167
  1 Pd   -0.01558    0.04878   -0.00396
  2 Pd    0.00239    0.01205    0.00841
  3 Pd   -0.01983   -0.02402   -0.06007
  4 Au   -0.04981   -0.00243    0.00815
  5 Pd   -0.01518    0.05945    0.05708
  6 Au   -0.01070    0.02375   -0.01475
  7 Pd   -0.04300   -0.06445   -0.03544
  8 Pd   -0.03951   -0.03128    0.01553
  9 Pd    0.07890   -0.06769    0.04781
 10 Pd   -0.08418    0.10866    0.00906
 11 Au   -0.04474   -0.00009    0.15345
 12 Pd    0.04017    0.03365    0.01420
 13 Pd   -0.02108   -0.02879    0.01220
 14 Au    0.00613    0.02250    0.20001
 15 Pd   -0.05000   -0.02322    0.02984
 16 Pd    0.01787   -0.03875    0.01288
 17 Pd    0.01605   -0.01175   -0.01315
 18 Pd   -0.01175   -0.02113   -0.07823
 19 Au    0.04084    0.01914   -0.16521
 20 Au   -0.17668   -0.07535   -0.14352
 21 Pd    0.07393    0.11383   -0.05481
 22 Pd    0.11964    0.07620   -0.16283
 23 Pd    0.03009   -0.08144   -0.09005
 24 Pd    0.11196   -0.06915    0.11309
 25 Pd    0.04474    0.03985    0.02831
 26 Pd   -0.02449    0.01728    0.02043
 27 Pd   -0.02619    0.01015    0.13079
 28 Pd   -0.05146   -0.01371    0.09944
 29 Pd   -0.02984    0.01801   -0.02293
 30 Pd   -0.02094   -0.01913   -0.02047
 31 Pd    0.02398    0.02871   -0.05497
 32 Pd   -0.04176    0.01338   -0.01965
 33 Pd    0.02527    0.05832   -0.09108
 34 Au   -0.00471    0.01607   -0.19989
 35 Pd    0.02459    0.03089    0.03835
 36 Pd    0.00809   -0.01006    0.00171
 37 Pd    0.01992   -0.01624   -0.10904
 38 Pd    0.03176   -0.00271   -0.04330
 39 Au    0.05972    0.01882   -0.19252
 40 Pd    0.10678    0.07598    0.08325
 41 Pd    0.05014   -0.08145    0.06782
 42 Pd    0.03379    0.06628    0.12881
 43 Pd   -0.06195   -0.05660    0.04836
 44 Pd   -0.05857   -0.02771    0.04832
 45 Pd   -0.00005   -0.03556   -0.06651
 46 Pd   -0.02152   -0.00384   -0.02049
 47 Au    0.04818    0.02764    0.15433
 48 Pd    0.03102   -0.01694    0.03460
 49 Pd   -0.03859   -0.03358    0.00343
 50 Pd   -0.03023   -0.05800    0.04664
 51 Au   -0.00542   -0.00262   -0.17395
 52 Pd   -0.04879    0.08759   -0.12955
 53 Pd   -0.05469    0.00367   -0.05216
 54 Pd    0.09020   -0.06389   -0.05436
 55 Pd   -0.04864    0.00479   -0.08530
 56 Pd    0.06677    0.04623    0.06957
 57 Au    0.03306   -0.21470    0.17608
 58 Au   -0.14968    0.06933    0.22467
 59 Pd   -0.03575    0.03859    0.10470
 60 Pd    0.03253    0.01138   -0.04121
 61 Pd   -0.00010    0.04945   -0.01151
 62 Pd    0.01917   -0.03293    0.00734
 63 Au   -0.01380   -0.00947    0.18721

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.718682    0.021075    9.931001    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117621    2.469088    9.995752    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563658    0.023706    9.989525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952911    2.442310    9.975720    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.372802    3.292106   12.293628    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943462    0.807862   12.331749    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.511130    3.275815   12.314031    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.110148    0.824827   12.339885    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534900    1.625829   14.651315    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942300    4.074608   14.648923    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.339977    1.639744   14.664715    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.820009    4.096025   14.648488    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238233    4.936488   16.961899    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785615    2.431340   16.961564    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366077    4.924288   17.043466    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.940644    2.441501   16.943248    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548498    4.909723    9.998063    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961958    7.341659    9.997873    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.373213    4.912251    9.985468    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.797693    7.345957    9.910887    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.217978    8.192395   12.331099    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.803597    5.742960   12.320073    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.361053    8.190184   12.344666    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968499    5.752691   12.299156    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395209    6.579300   14.623648    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793889    9.020176   14.645856    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226298    6.564290   14.642107    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.613792    9.019289   14.660789    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356249    0.017408   16.968336    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.610603    7.371176   16.939542    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.538387   -0.005053   16.932502    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807083    7.391571   16.933451    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.341766    0.009200    9.985018    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801508    2.485188    9.969965    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.865770    0.014269    9.904165    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290096    2.486741   10.010975    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684131    3.278266   12.328211    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.309478    0.834514   12.348929    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.256177    3.293074   12.302293    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797600    0.826226   12.297857    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.246186    1.643522   14.637559    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.660113    4.102331   14.612168    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716460    1.636261   14.624883    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.099108    4.075038   14.646514    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522986    4.887705   16.965414    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.138409    2.456725   16.929661    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696323    4.913855   16.945331    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.290316    2.459983   17.018797    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229746    4.896847   10.011556    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638042    7.362328    9.992385    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.684822    4.897374   10.014810    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109240    7.349051    9.929760    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.564972    8.180443   12.315895    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.095718    5.728014   12.317888    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044359    8.168275   12.319025    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641328    5.714784   12.314325    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.016066    6.529436   14.615009    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459521    9.017872   14.648067    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.553628    6.529175   14.630496    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.990987    9.029052   14.638456    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709861   -0.014294   16.933946    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977984    7.395565   16.960752    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876664    0.005001   16.961437    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.104819    7.361278   17.061698    ( 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 17:15:49  -187.339275  -2.20
iter:   2 17:19:06  -189.821922  -2.15  -2.17
iter:   3 17:22:28  -187.005197  -2.47  -2.02
iter:   4 17:25:49  -185.240077  -3.39  -2.20
iter:   5 17:29:05  -185.163440  -3.94  -2.81
iter:   6 17:32:22  -185.148303c -4.07  -2.96
iter:   7 17:36:05  -185.137540c -4.57  -3.02
iter:   8 17:39:22  -185.130790c -4.43  -3.18
iter:   9 17:42:49  -185.129025c -4.92  -3.33
iter:  10 17:46:06  -185.128993c -5.42  -3.44
iter:  11 17:49:48  -185.133090c -5.47  -3.48
iter:  12 17:53:00  -185.128106c -5.60  -3.34
iter:  13 17:56:17  -185.127689c -5.45  -3.64
iter:  14 17:59:37  -185.127859c -6.08  -3.80
iter:  15 18:02:56  -185.127609c -6.34  -3.89
iter:  16 18:06:50  -185.127494c -6.38  -3.93
iter:  17 18:10:08  -185.129126c -6.00  -3.98
iter:  18 18:13:28  -185.127323c -6.21  -3.68
iter:  19 18:16:53  -185.127239c -6.71  -4.09c
iter:  20 18:20:11  -185.127257c -6.77  -4.27c
iter:  21 18:23:44  -185.127217c -7.19  -4.41c
iter:  22 18:27:04  -185.127244c -7.21  -4.48c
iter:  23 18:30:24  -185.127319c -7.31  -4.56c
iter:  24 18:33:46  -185.127242c -7.73c -4.42c

Converged after 24 iterations.

Dipole moment: (-36.016726, -2.708149, -0.001578) |e|*Ang

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

Kinetic:       -330.136307
Potential:      +58.439133
External:        +0.000000
XC:             +92.616435
Entropy (-ST):   -3.475581
Local:           -4.308713
--------------------------
Free energy:   -186.865033
Extrapolated:  -185.127242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44978    1.42730
  0   476     -0.43975    1.38546
  0   477     -0.42252    1.30977
  0   478     -0.39324    1.17216

  1   475     -0.38213    1.11779
  1   476     -0.37736    1.09423
  1   477     -0.36112    1.01327
  1   478     -0.35504    0.98292


Fermi level: -0.35846

No gap

Forces in eV/Ang:
  0 Au    0.00851   -0.02087   -0.07630
  1 Pd   -0.00486    0.01496   -0.01089
  2 Pd   -0.02896   -0.01477    0.01173
  3 Pd   -0.00496    0.00253   -0.02467
  4 Au    0.04864   -0.00244    0.01891
  5 Pd    0.00907   -0.00972    0.03965
  6 Au    0.00830    0.00345    0.03115
  7 Pd   -0.01708   -0.02276   -0.06446
  8 Pd   -0.03366    0.01113   -0.05868
  9 Pd    0.02544    0.06359    0.04107
 10 Pd    0.08912   -0.03291   -0.06825
 11 Au   -0.03022    0.00896    0.04490
 12 Pd   -0.00438   -0.00675    0.01990
 13 Pd   -0.00013    0.00022    0.01776
 14 Au   -0.00143    0.00299    0.11014
 15 Pd   -0.01845    0.01557    0.07403
 16 Pd   -0.00934   -0.01755   -0.01517
 17 Pd    0.00963    0.04477   -0.03414
 18 Pd    0.01930   -0.01728   -0.06667
 19 Au    0.01598    0.02071   -0.12383
 20 Au   -0.00585    0.01036   -0.07889
 21 Pd   -0.00261   -0.00151   -0.03296
 22 Pd    0.03064    0.02875   -0.12593
 23 Pd   -0.01971   -0.00055    0.07084
 24 Pd   -0.02427   -0.07291    0.04310
 25 Pd    0.00923    0.00856   -0.05975
 26 Pd    0.01163   -0.02560   -0.04428
 27 Pd    0.03866   -0.02236   -0.04195
 28 Pd    0.00102   -0.03192    0.07766
 29 Pd    0.02420    0.00972    0.02782
 30 Pd   -0.02659    0.00159    0.07224
 31 Pd   -0.00383   -0.01043    0.01572
 32 Pd    0.01450   -0.00826   -0.00849
 33 Pd    0.00232    0.02005   -0.06334
 34 Au    0.00959   -0.00379   -0.12363
 35 Pd    0.01631   -0.05859   -0.01899
 36 Pd    0.04977   -0.03266    0.01993
 37 Pd   -0.01952   -0.05063   -0.11701
 38 Pd   -0.10312   -0.02146    0.05722
 39 Au    0.03968   -0.01813    0.00575
 40 Pd   -0.02053   -0.00088    0.01768
 41 Pd   -0.03923   -0.03029    0.07121
 42 Pd   -0.01833    0.01661    0.07161
 43 Pd    0.04670    0.02884   -0.01466
 44 Pd   -0.01379    0.00756    0.03895
 45 Pd   -0.02208   -0.03394    0.02541
 46 Pd   -0.00590    0.01377    0.01733
 47 Au    0.00679    0.00725    0.11130
 48 Pd   -0.02281    0.02267   -0.03162
 49 Pd   -0.02308   -0.00602   -0.01381
 50 Pd    0.02285   -0.00549   -0.01650
 51 Au    0.00894    0.01418   -0.10504
 52 Pd   -0.03877    0.04455   -0.06550
 53 Pd    0.03708    0.03674   -0.01009
 54 Pd    0.02859    0.02949   -0.02144
 55 Pd   -0.03522    0.04848    0.01218
 56 Pd    0.05186    0.03920    0.06402
 57 Au   -0.00628    0.01242    0.02553
 58 Au   -0.01836   -0.00220    0.05761
 59 Pd   -0.04446   -0.02900   -0.02267
 60 Pd    0.01937    0.04045    0.02766
 61 Pd   -0.02085   -0.00735    0.00812
 62 Pd   -0.00970   -0.01261    0.02923
 63 Au   -0.01046    0.00184    0.13613

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.723011    0.020213    9.910576    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116198    2.473616    9.993795    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.562446    0.024585    9.990199    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951123    2.440400    9.968323    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377196    3.293331   12.293911    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942644    0.807140   12.340031    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.508942    3.276867   12.317343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.105595    0.820641   12.332930    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528924    1.625096   14.646001    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946155    4.078725   14.657159    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.345236    1.638744   14.659363    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.817297    4.097221   14.660182    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241221    4.938816   16.966048    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783918    2.427866   16.965344    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364907    4.926299   17.072962    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934991    2.441214   16.952908    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548698    4.905837    9.996272    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964008    7.343966    9.992871    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374946    4.909161    9.973135    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.801083    7.346480    9.881012    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.212511    8.191705   12.318296    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806139    5.746945   12.314591    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366739    8.195957   12.326639    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967835    5.752239   12.303915    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.397106    6.570628   14.631401    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796128    9.023427   14.640205    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228280    6.562641   14.637842    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615993    9.017610   14.661893    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.352742    0.014690   16.983033    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.610505    7.372846   16.941352    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534212   -0.005913   16.939391    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808404    7.393046   16.932158    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.338783    0.009462    9.981818    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803085    2.492303    9.956099    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.866980    0.015708    9.872635    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293581    2.483084   10.010747    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.688917    3.273945   12.332005    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.310201    0.829101   12.334024    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.248026    3.291935   12.306948    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.804579    0.825153   12.291159    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.249806    1.646117   14.642615    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.659206    4.096792   14.621077    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716518    1.640088   14.636892    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.101113    4.075029   14.647323    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517805    4.885106   16.973356    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.137347    2.451264   16.928900    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694336    4.915432   16.946453    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.293267    2.461975   17.044600    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229218    4.897448   10.009650    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634419    7.359586    9.989914    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.685113    4.893223   10.015535    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109024    7.348431    9.904007    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561170    8.187577   12.303652    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.096338    5.732259   12.315208    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049792    8.167896   12.314934    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636189    5.719213   12.313208    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.020921    6.533385   14.623333    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.458453    9.014134   14.657863    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.548419    6.528411   14.644007    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.987570    9.028333   14.639005    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714070   -0.010221   16.934636    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977290    7.398441   16.962529    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.877186    0.002950   16.966547    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.101404    7.360129   17.096063    ( 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 18:38:35  -186.090589  -2.50
iter:   2 18:41:58  -186.395898  -2.55  -2.30
iter:   3 18:45:23  -186.329892c -2.89  -2.32
iter:   4 18:48:48  -185.186545  -3.64  -2.29
iter:   5 18:52:16  -185.174744  -4.45  -3.04
iter:   6 18:55:35  -185.167296c -4.42  -3.12
iter:   7 18:59:04  -185.163398c -4.91  -3.25
iter:   8 19:02:37  -185.161663c -4.99  -3.39
iter:   9 19:06:10  -185.161265c -5.53  -3.50
iter:  10 19:09:35  -185.163980c -5.58  -3.58
iter:  11 19:12:52  -185.161397c -5.59  -3.47
iter:  12 19:16:10  -185.160885c -5.91  -3.68
iter:  13 19:19:29  -185.160512c -6.17  -3.89
iter:  14 19:22:49  -185.160491c -6.59  -3.98
iter:  15 19:26:09  -185.160315c -6.74  -4.06c
iter:  16 19:29:34  -185.160377c -6.63  -4.08c
iter:  17 19:32:53  -185.160088c -6.69  -4.04c
iter:  18 19:36:15  -185.160073c -7.01  -4.15c
iter:  19 19:39:33  -185.160029c -7.13  -4.29c
iter:  20 19:42:52  -185.160053c -6.85  -4.39c
iter:  21 19:46:17  -185.160032c -7.42c -4.56c

Converged after 21 iterations.

Dipole moment: (-36.489611, -2.960178, -0.002240) |e|*Ang

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

Kinetic:       -337.537718
Potential:      +64.593184
External:        +0.000000
XC:             +93.844738
Entropy (-ST):   -3.469534
Local:           -4.325469
--------------------------
Free energy:   -186.894799
Extrapolated:  -185.160032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45462    1.42935
  0   476     -0.44474    1.38825
  0   477     -0.42712    1.31098
  0   478     -0.39832    1.17577

  1   475     -0.38586    1.11481
  1   476     -0.38156    1.09354
  1   477     -0.36400    1.00603
  1   478     -0.35926    0.98232


Fermi level: -0.36280

No gap

Forces in eV/Ang:
  0 Au   -0.00793   -0.01161   -0.05970
  1 Pd    0.00941   -0.01223   -0.00707
  2 Pd   -0.01049   -0.00328   -0.00717
  3 Pd    0.00570    0.01099    0.03241
  4 Au    0.00758   -0.00060   -0.01171
  5 Pd    0.03133   -0.00539   -0.01537
  6 Au    0.06509   -0.00377    0.00549
  7 Pd   -0.01224    0.01735   -0.05084
  8 Pd    0.02994    0.01790   -0.01055
  9 Pd    0.01877    0.02989    0.04855
 10 Pd    0.05982   -0.04191   -0.00033
 11 Au   -0.02796    0.01384    0.02101
 12 Pd   -0.02633   -0.01472    0.02517
 13 Pd   -0.00393    0.00407    0.01779
 14 Au   -0.00271   -0.01277    0.04489
 15 Pd    0.01468    0.00660    0.01409
 16 Pd    0.00417    0.01449    0.00211
 17 Pd    0.00161    0.01473   -0.02552
 18 Pd    0.00067    0.01010   -0.01055
 19 Au   -0.01093   -0.00194   -0.06892
 20 Au    0.04763    0.01980   -0.01955
 21 Pd   -0.05739   -0.01655   -0.03153
 22 Pd   -0.02932   -0.04116   -0.04800
 23 Pd   -0.01042    0.03907    0.05333
 24 Pd   -0.04754   -0.00108   -0.01248
 25 Pd   -0.02099   -0.03676   -0.06182
 26 Pd    0.01170   -0.00827   -0.03972
 27 Pd    0.01979   -0.01243   -0.04936
 28 Pd    0.00689   -0.00768    0.02675
 29 Pd    0.01779    0.00753    0.02912
 30 Pd    0.00099    0.00667    0.03674
 31 Pd   -0.01247   -0.01918    0.01020
 32 Pd    0.02989   -0.00702    0.01055
 33 Pd   -0.00243   -0.02280   -0.01897
 34 Au   -0.01381   -0.00421   -0.05781
 35 Pd   -0.00883   -0.03926   -0.00810
 36 Pd   -0.02550    0.00010    0.03115
 37 Pd   -0.02340   -0.02282   -0.04739
 38 Pd   -0.03260   -0.00902    0.04020
 39 Au    0.01733   -0.02034   -0.00311
 40 Pd   -0.01789   -0.03552    0.00997
 41 Pd   -0.03042    0.00410    0.03022
 42 Pd   -0.06967   -0.02502   -0.01238
 43 Pd    0.03946    0.05099   -0.00762
 44 Pd    0.00299    0.01206    0.04185
 45 Pd   -0.00944    0.00283    0.05081
 46 Pd    0.00914    0.00548    0.03223
 47 Au   -0.03279   -0.00847    0.05559
 48 Pd   -0.01388    0.00745   -0.02878
 49 Pd    0.01707    0.00545   -0.02362
 50 Pd    0.01760    0.02217   -0.00471
 51 Au    0.00687    0.01008   -0.03277
 52 Pd   -0.01257   -0.01423   -0.02193
 53 Pd    0.03865    0.05072   -0.00577
 54 Pd    0.00474    0.03532   -0.02153
 55 Pd    0.02409   -0.00664    0.04651
 56 Pd    0.02748    0.00674    0.02909
 57 Au    0.00768    0.03986   -0.00179
 58 Au    0.00714    0.03304   -0.01478
 59 Pd   -0.00799   -0.04324   -0.07980
 60 Pd   -0.01276    0.00828    0.02548
 61 Pd   -0.01654   -0.01766    0.02036
 62 Pd   -0.00971    0.00605    0.02996
 63 Au    0.01012    0.01285    0.06632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.724876    0.018595    9.890894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116687    2.474656    9.991958    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.561297    0.025336    9.989244    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950797    2.440441    9.968746    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.378345    3.294009   12.291797    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946190    0.807179   12.342025    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.516719    3.277160   12.318720    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.101128    0.820598   12.323258    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530451    1.626410   14.643731    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951405    4.082160   14.668279    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.352535    1.634866   14.658817    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.812057    4.099614   14.670740    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239876    4.938771   16.971634    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782043    2.425995   16.969686    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.363974    4.925832   17.095710    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.933763    2.441095   16.958350    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550033    4.905746    9.996283    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965328    7.345657    9.987272    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375175    4.909149    9.965657    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.801493    7.346034    9.855552    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.213847    8.192688   12.308694    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800437    5.748613   12.307163    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366448    8.193403   12.311255    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967095    5.756485   12.310552    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393828    6.567033   14.634225    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794700    9.020235   14.630474    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.230354    6.561664   14.631470    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618369    9.015782   14.658813    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350894    0.012940   16.994175    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611719    7.374838   16.945306    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532578   -0.005784   16.945839    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807851    7.391913   16.931496    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.340259    0.009091    9.981509    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803944    2.493263    9.946182    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.865247    0.016311    9.847307    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294096    2.477811   10.010698    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686287    3.272480   12.338070    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.308213    0.824209   12.321032    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.242744    3.290693   12.312804    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.810633    0.822497   12.283699    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.251651    1.643609   14.647625    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.656412    4.094043   14.629113    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.707542    1.639052   14.641408    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.105419    4.080576   14.647941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514844    4.884662   16.983410    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.136152    2.449196   16.933959    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694405    4.916593   16.950879    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.290669    2.462049   17.066031    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.228178    4.897806   10.006004    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635064    7.358499    9.985576    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.686569    4.893374   10.016571    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109496    7.348987    9.885418    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557796    8.189348   12.293750    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.100178    5.740866   12.312387    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053964    8.170805   12.309367    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.637268    5.719130   12.317632    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.026882    6.535940   14.631151    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459679    9.014104   14.665026    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.544847    6.533918   14.650997    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.985493    9.023228   14.630058    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714442   -0.007938   16.937138    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.975226    7.398545   16.966073    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876712    0.002603   16.972951    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.101067    7.361128   17.123644    ( 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 19:51:01  -185.852678  -2.63
iter:   2 19:54:15  -185.604856  -2.72  -2.37
iter:   3 19:57:26  -185.606926c -3.39  -2.61
iter:   4 20:00:42  -185.200811c -3.90  -2.47
iter:   5 20:03:56  -185.186355c -4.68  -3.02
iter:   6 20:07:25  -185.179614c -4.51  -3.20
iter:   7 20:10:36  -185.177705c -5.00  -3.36
iter:   8 20:13:46  -185.177145c -5.41  -3.49
iter:   9 20:17:02  -185.176991c -5.92  -3.56
iter:  10 20:20:13  -185.177393c -5.48  -3.61
iter:  11 20:23:24  -185.177598c -5.81  -3.73
iter:  12 20:26:39  -185.176524c -6.15  -3.68
iter:  13 20:29:54  -185.176439c -6.58  -3.98
iter:  14 20:33:05  -185.176101c -6.52  -4.00c
iter:  15 20:36:20  -185.176010c -6.53  -4.12c
iter:  16 20:39:39  -185.175950c -6.83  -4.27c
iter:  17 20:42:54  -185.175909c -7.05  -4.31c
iter:  18 20:46:10  -185.175905c -7.27  -4.35c
iter:  19 20:49:22  -185.175938c -7.53c -4.44c

Converged after 19 iterations.

Dipole moment: (-37.010576, -3.269479, -0.005081) |e|*Ang

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

Kinetic:       -344.182170
Potential:      +70.150595
External:        +0.000000
XC:             +94.924708
Entropy (-ST):   -3.463729
Local:           -4.337206
--------------------------
Free energy:   -186.907802
Extrapolated:  -185.175938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45855    1.42871
  0   476     -0.44882    1.38816
  0   477     -0.43196    1.31435
  0   478     -0.40354    1.18125

  1   475     -0.38920    1.11109
  1   476     -0.38561    1.09333
  1   477     -0.36715    1.00130
  1   478     -0.36302    0.98066


Fermi level: -0.36689

No gap

Forces in eV/Ang:
  0 Au   -0.01976   -0.00380   -0.02827
  1 Pd    0.00516   -0.00603    0.01316
  2 Pd    0.00504   -0.00346   -0.02130
  3 Pd    0.01301    0.01012    0.02522
  4 Au    0.02771    0.00064    0.01103
  5 Pd    0.02438   -0.00773   -0.02038
  6 Au   -0.00631    0.01242    0.01916
  7 Pd   -0.00202    0.03469   -0.00466
  8 Pd    0.00534    0.00358    0.01898
  9 Pd   -0.00676    0.01503    0.03157
 10 Pd    0.02555   -0.02443    0.01812
 11 Au   -0.00261    0.00834   -0.02140
 12 Pd   -0.02224   -0.00252    0.01750
 13 Pd   -0.00550    0.00492    0.02538
 14 Au   -0.00519   -0.00507    0.00474
 15 Pd    0.02094   -0.00573   -0.01036
 16 Pd    0.00297    0.02098    0.01318
 17 Pd   -0.01036   -0.00132   -0.02150
 18 Pd   -0.00778    0.01328    0.01765
 19 Au    0.00350   -0.00737   -0.00934
 20 Au    0.03127   -0.00406   -0.00091
 21 Pd   -0.02496   -0.01478   -0.01551
 22 Pd   -0.01597   -0.03418   -0.01901
 23 Pd   -0.01345    0.02008    0.02354
 24 Pd   -0.02860    0.02535   -0.01371
 25 Pd   -0.01544   -0.01577   -0.02519
 26 Pd    0.00170   -0.00108   -0.01165
 27 Pd   -0.00397   -0.00334   -0.01836
 28 Pd    0.00331    0.00115   -0.00810
 29 Pd    0.00038   -0.00144    0.00781
 30 Pd    0.00106    0.00089   -0.02026
 31 Pd   -0.01005   -0.01093   -0.01095
 32 Pd    0.01642   -0.00192   -0.00473
 33 Pd   -0.00501   -0.02413    0.01205
 34 Au   -0.00481   -0.01035   -0.01168
 35 Pd   -0.01258    0.00036    0.00729
 36 Pd    0.00118    0.02399    0.02020
 37 Pd   -0.01041   -0.01040   -0.01222
 38 Pd   -0.00536    0.01510    0.01946
 39 Au    0.00343    0.00303    0.01902
 40 Pd   -0.02049   -0.02711    0.00160
 41 Pd   -0.01505    0.02007    0.02960
 42 Pd   -0.01973   -0.02597   -0.02816
 43 Pd    0.01961    0.01094   -0.00280
 44 Pd    0.01277    0.01518    0.02157
 45 Pd   -0.01162    0.01490    0.01612
 46 Pd    0.00431   -0.00708    0.02553
 47 Au   -0.02424   -0.00508   -0.00109
 48 Pd    0.00487   -0.00324    0.00327
 49 Pd    0.01967   -0.00081   -0.01397
 50 Pd    0.00583    0.01487    0.01784
 51 Au    0.00499    0.00077    0.00879
 52 Pd   -0.00445   -0.02453   -0.01395
 53 Pd    0.02309    0.00555    0.00132
 54 Pd   -0.00705    0.00860    0.00307
 55 Pd    0.02842   -0.01946    0.03184
 56 Pd   -0.00283   -0.00375    0.01050
 57 Au   -0.00241    0.03740   -0.01566
 58 Au    0.01541    0.00686   -0.01312
 59 Pd    0.01843   -0.02020   -0.04884
 60 Pd   -0.02094   -0.01744   -0.01434
 61 Pd   -0.00296   -0.01244    0.01582
 62 Pd    0.00190    0.00380    0.01780
 63 Au    0.01207    0.01456    0.00727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.723161    0.017569    9.883105    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117239    2.474556    9.993237    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.561501    0.024940    9.986634    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952183    2.441564    9.971321    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.381913    3.294103   12.293151    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949724    0.806698   12.340513    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.517094    3.278990   12.321423    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.099764    0.824182   12.320436    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530756    1.626890   14.645430    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952237    4.084472   14.674499    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356807    1.631957   14.660490    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810297    4.101064   14.671211    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237154    4.938633   16.974862    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780931    2.426166   16.973688    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.363266    4.925323   17.101864    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935683    2.440319   16.958665    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550658    4.907902    9.997939    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964424    7.346050    9.983418    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374286    4.910503    9.965656    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.802460    7.345444    9.848626    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.216352    8.191736   12.305323    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797104    5.747962   12.303425    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365729    8.189646   12.304236    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965397    5.758835   12.314235    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390529    6.568467   14.634253    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793030    9.018189   14.625700    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.230703    6.561318   14.628926    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618327    9.014999   14.656832    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350662    0.012427   16.996154    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611925    7.375175   16.946887    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532100   -0.005795   16.944638    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806665    7.390503   16.929717    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.342368    0.008828    9.980682    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803664    2.490962    9.945088    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864424    0.015175    9.839825    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292914    2.476853   10.011766    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686549    3.274936   12.341595    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.306583    0.821646   12.315729    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.240712    3.292174   12.316163    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.812742    0.822506   12.283421    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.250046    1.640503   14.649392    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.654203    4.095203   14.635148    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703907    1.636364   14.640217    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108355    4.082516   14.647957    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515450    4.886387   16.988218    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.134313    2.450203   16.936365    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694739    4.915945   16.954669    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.287717    2.461712   17.070947    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.228697    4.897523   10.005926    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637095    7.357932    9.983157    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.687462    4.894757   10.019193    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.110241    7.349311    9.881754    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.555971    8.187661   12.288971    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.103484    5.743114   12.311614    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054705    8.172022   12.308312    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640268    5.717141   12.321599    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.028453    6.536598   14.634720    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459829    9.016970   14.665783    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.544778    6.536223   14.652760    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.986766    9.020040   14.623401    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712283   -0.009351   16.935595    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.974350    7.397316   16.968489    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876944    0.002632   16.976344    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.102376    7.363053   17.130836    ( 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 20:54:13  -185.420817  -3.29
iter:   2 20:57:28  -187.366189  -2.88  -2.63
iter:   3 21:00:42  -185.238560  -3.25  -2.17
iter:   4 21:03:58  -185.184747  -4.25  -3.00
iter:   5 21:07:12  -185.183603c -4.95  -3.44
iter:   6 21:10:32  -185.181756c -5.43  -3.51
iter:   7 21:13:51  -185.181098c -5.53  -3.63
iter:   8 21:16:57  -185.180762c -5.76  -3.79
iter:   9 21:20:08  -185.180685c -6.43  -3.90
iter:  10 21:23:24  -185.180556c -6.42  -3.96
iter:  11 21:26:37  -185.180690c -6.26  -4.08c
iter:  12 21:29:51  -185.180554c -6.80  -4.26c
iter:  13 21:33:08  -185.180489c -7.06  -4.24c
iter:  14 21:36:26  -185.180518c -7.33  -4.31c
iter:  15 21:39:43  -185.180431c -7.30  -4.43c
iter:  16 21:43:01  -185.180361c -7.42c -4.51c

Converged after 16 iterations.

Dipole moment: (-36.705048, -3.070404, -0.003930) |e|*Ang

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

Kinetic:       -345.347948
Potential:      +71.064127
External:        +0.000000
XC:             +95.173165
Entropy (-ST):   -3.461815
Local:           -4.338798
--------------------------
Free energy:   -186.911269
Extrapolated:  -185.180361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46021    1.42931
  0   476     -0.45049    1.38886
  0   477     -0.43413    1.31732
  0   478     -0.40561    1.18392

  1   475     -0.39028    1.10899
  1   476     -0.38702    1.09282
  1   477     -0.36873    1.00164
  1   478     -0.36399    0.97793


Fermi level: -0.36840

No gap

Forces in eV/Ang:
  0 Au   -0.00425    0.00228   -0.01297
  1 Pd    0.00138   -0.00938    0.01433
  2 Pd   -0.00213   -0.00018   -0.01152
  3 Pd    0.00454    0.01005    0.02583
  4 Au   -0.01856    0.00179    0.01226
  5 Pd   -0.00691    0.00410   -0.01256
  6 Au    0.01863   -0.00446    0.00955
  7 Pd    0.01031   -0.00024   -0.00084
  8 Pd    0.00244   -0.00323    0.00476
  9 Pd   -0.00651   -0.00577   -0.00174
 10 Pd   -0.01431    0.00880    0.01054
 11 Au    0.00390    0.00505   -0.00047
 12 Pd   -0.01870    0.00212    0.00363
 13 Pd   -0.00194    0.01100    0.01263
 14 Au    0.00072   -0.00235   -0.00779
 15 Pd    0.00616   -0.00559   -0.00787
 16 Pd    0.00240    0.00502    0.00578
 17 Pd   -0.00248   -0.00441   -0.02397
 18 Pd   -0.00315    0.00392    0.01984
 19 Au    0.00574   -0.00023    0.00250
 20 Au    0.00523    0.00536   -0.00398
 21 Pd    0.00240    0.00536    0.00176
 22 Pd    0.00517   -0.00091   -0.00873
 23 Pd    0.00076   -0.00807    0.00076
 24 Pd   -0.00010    0.01402   -0.01827
 25 Pd    0.00063    0.00016   -0.01841
 26 Pd   -0.00800    0.00106    0.00321
 27 Pd   -0.01072    0.00059   -0.00911
 28 Pd    0.00077   -0.00647   -0.01482
 29 Pd   -0.00040   -0.00244   -0.00241
 30 Pd   -0.00679   -0.00158   -0.03008
 31 Pd   -0.00396   -0.00323   -0.01464
 32 Pd    0.01112   -0.00229   -0.00806
 33 Pd   -0.00027   -0.01269    0.01838
 34 Au   -0.00368   -0.00329   -0.00137
 35 Pd   -0.00661    0.00739    0.01024
 36 Pd   -0.01420    0.00448    0.00949
 37 Pd    0.00417    0.00484    0.00642
 38 Pd    0.03136    0.00473    0.00377
 39 Au    0.00430   -0.00382    0.00217
 40 Pd    0.00020   -0.00331   -0.00563
 41 Pd    0.00310    0.00614    0.01479
 42 Pd    0.00150   -0.00338   -0.02420
 43 Pd   -0.00935   -0.00282    0.02319
 44 Pd    0.00744    0.00967    0.00512
 45 Pd   -0.01190    0.00703   -0.00383
 46 Pd    0.00616   -0.00359    0.01407
 47 Au   -0.00657   -0.00757   -0.01804
 48 Pd    0.00406   -0.00368    0.00816
 49 Pd    0.01412   -0.00461   -0.00714
 50 Pd    0.00193    0.00696    0.00955
 51 Au   -0.00458    0.00215    0.00635
 52 Pd   -0.00170   -0.00851    0.00265
 53 Pd   -0.00033    0.00429    0.01463
 54 Pd   -0.00543   -0.00449    0.01028
 55 Pd    0.01167   -0.00368    0.01124
 56 Pd   -0.00268   -0.00352   -0.00175
 57 Au    0.00630   -0.00352   -0.01568
 58 Au   -0.00343    0.00692   -0.00403
 59 Pd    0.00144   -0.00034   -0.02215
 60 Pd   -0.01315   -0.01000   -0.02528
 61 Pd    0.00084   -0.00519    0.00818
 62 Pd    0.00565   -0.00149   -0.00124
 63 Au   -0.00006    0.00821   -0.01621

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.798    54.797   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    319.497   319.497   1.1% |
Hamiltonian:                                37.588     0.142   0.0% |
 Atomic:                                     8.902     6.758   0.0% |
  XC Correction:                             2.144     2.144   0.0% |
 Calculate atomic Hamiltonians:             21.327    21.327   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                                 7.125     7.125   0.0% |
LCAO initialization:                       273.877     0.455   0.0% |
 LCAO eigensolver:                          11.442     0.004   0.0% |
  Calculate projections:                     0.206     0.206   0.0% |
  DenseAtomicCorrection:                     0.196     0.196   0.0% |
  Distribute overlap matrix:                 0.047     0.047   0.0% |
  Orbital Layouts:                           1.790     1.790   0.0% |
  Potential matrix:                          9.105     9.105   0.0% |
  Sum over cells:                            0.094     0.094   0.0% |
 LCAO to grid:                             258.956   258.956   0.9% |
 Set positions (LCAO WFS):                   3.024     0.679   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.699     1.699   0.0% |
  ST tci:                                    0.521     0.521   0.0% |
  mktci:                                     0.120     0.120   0.0% |
PWDescriptor:                                0.680     0.680   0.0% |
Redistribute:                                0.077     0.077   0.0% |
SCF-cycle:                               29342.754   959.125   3.2% ||
 Davidson:                               25874.551  6002.399  19.9% |-------|
  Apply H:                                1705.891  1677.741   5.6% |-|
   HMM T:                                   28.150    28.150   0.1% |
  Subspace diag:                          4031.198     0.045   0.0% |
   calc_h_matrix:                         2547.719   849.564   2.8% ||
    Apply H:                              1698.156  1668.746   5.5% |-|
     HMM T:                                 29.410    29.410   0.1% |
   diagonalize:                             83.767    83.767   0.3% |
   rotate_psi:                            1399.667  1399.667   4.6% |-|
  calc. matrices:                         8939.035  5589.055  18.5% |------|
   Apply H:                               3349.980  3294.422  10.9% |---|
    HMM T:                                  55.558    55.558   0.2% |
  diagonalize:                            2354.834  2354.834   7.8% |--|
  rotate_psi:                             2841.193  2841.193   9.4% |---|
 Density:                                 1545.330     0.010   0.0% |
  Atomic density matrices:                   3.915     3.915   0.0% |
  Mix:                                     608.386   608.386   2.0% ||
  Multipole moments:                         0.229     0.229   0.0% |
  Pseudo density:                          932.791   932.782   3.1% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              856.717     3.443   0.0% |
  Atomic:                                  136.883    82.061   0.3% |
   XC Correction:                           54.822    54.822   0.2% |
  Calculate atomic Hamiltonians:           536.223   536.223   1.8% ||
  Communicate:                               0.478     0.478   0.0% |
  Poisson:                                   2.229     2.229   0.0% |
  XC 3D grid:                              177.460   177.460   0.6% |
 Orthonormalize:                           107.031     0.003   0.0% |
  calc_s_matrix:                            17.514    17.514   0.1% |
  inverse-cholesky:                          1.534     1.534   0.0% |
  projections:                              58.884    58.884   0.2% |
  rotate_psi_s:                             29.095    29.095   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     116.465   116.465   0.4% |
-------------------------------------------------------------------
Total:                                             30145.738 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 21:43:55 2023
