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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 12:00:25 2023
Arch:   x86_64
Pid:    99467
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: 251.80 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 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 Au    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 Pd     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 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Pd    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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 Au    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 Pd     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 Au     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 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 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 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:07:57  -236.279921
iter:   2 12:10:22  -218.956933  -1.30  -1.20
iter:   3 12:12:46  -206.473429  -1.41  -1.27
iter:   4 12:15:14  -214.613775  -0.70  -1.34
iter:   5 12:17:39  -192.040842  -1.28  -1.50
iter:   6 12:20:00  -185.847510  -2.02  -1.77
iter:   7 12:22:28  -183.993852  -2.35  -1.83
iter:   8 12:24:56  -182.949966  -2.10  -1.90
iter:   9 12:27:25  -182.912630  -2.48  -2.02
iter:  10 12:29:54  -182.321266  -2.88  -2.06
iter:  11 12:32:24  -182.230857  -3.22  -2.14
iter:  12 12:34:51  -182.092218c -3.26  -2.18
iter:  13 12:37:19  -181.989726c -3.17  -2.29
iter:  14 12:39:49  -181.898988c -3.33  -2.40
iter:  15 12:42:18  -181.976920c -3.55  -2.53
iter:  16 12:44:46  -181.759844c -3.60  -2.48
iter:  17 12:47:15  -181.714604c -3.75  -2.67
iter:  18 12:49:39  -181.689976c -3.92  -2.82
iter:  19 12:51:59  -181.675457c -4.48  -2.95
iter:  20 12:54:28  -181.672717c -4.56  -3.04
iter:  21 12:56:52  -181.690028c -4.67  -3.11
iter:  22 12:59:18  -181.669803c -4.76  -3.02
iter:  23 13:01:44  -181.667363c -5.10  -3.21
iter:  24 13:04:10  -181.668144c -5.25  -3.28
iter:  25 13:06:35  -181.666444c -5.47  -3.34
iter:  26 13:09:01  -181.666195c -5.44  -3.41
iter:  27 13:11:27  -181.669617c -5.45  -3.52
iter:  28 13:13:53  -181.666025c -5.78  -3.42
iter:  29 13:16:20  -181.665650c -6.22  -3.59
iter:  30 13:18:46  -181.665799c -5.82  -3.67
iter:  31 13:21:14  -181.665546c -5.94  -3.78
iter:  32 13:23:39  -181.665606c -6.44  -3.87
iter:  33 13:26:06  -181.665741c -6.52  -3.93
iter:  34 13:28:34  -181.665763c -6.49  -3.90
iter:  35 13:31:03  -181.665412c -6.57  -3.84
iter:  36 13:33:32  -181.665371c -6.84  -4.10c
iter:  37 13:36:00  -181.665292c -7.23  -4.17c
iter:  38 13:38:25  -181.665291c -7.55c -4.21c

Converged after 38 iterations.

Dipole moment: (-32.180601, -0.043590, 0.044093) |e|*Ang

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

Kinetic:       -315.348279
Potential:      +46.349706
External:        +0.000000
XC:             +93.503791
Entropy (-ST):   -3.513276
Local:           -4.413871
--------------------------
Free energy:   -183.421929
Extrapolated:  -181.665291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51456    1.46532
  0   470     -0.49350    1.37890
  0   471     -0.48809    1.35553
  0   472     -0.47548    1.29923

  1   469     -0.44865    1.17279
  1   470     -0.44463    1.15324
  1   471     -0.42335    1.04802
  1   472     -0.40567    0.95968


Fermi level: -0.41374

No gap

Forces in eV/Ang:
  0 Pd    0.07538    0.18609   -0.07649
  1 Pd    0.00009   -0.03839    0.11433
  2 Pd   -0.03407    0.12129    0.05205
  3 Pd   -0.05722    0.09280    0.08345
  4 Pd    0.03269   -0.11032    0.09322
  5 Pd   -0.12304    0.07524    0.20453
  6 Pd   -0.00373   -0.30082   -0.00750
  7 Pd    0.07985    0.17097    0.10820
  8 Pd   -0.00984    0.00858   -0.07755
  9 Pd    0.21236   -0.08323    0.16205
 10 Pd   -0.29312    0.15124   -0.31768
 11 Pd   -0.19304    0.33283    0.04310
 12 Pd   -0.05448    0.07084   -0.19370
 13 Au   -0.06195    0.32194    0.44229
 14 Pd   -0.15709   -0.00228   -0.15552
 15 Pd    0.01472   -0.09384   -0.12794
 16 Pd   -0.12425   -0.05128   -0.21797
 17 Pd   -0.11748   -0.18707   -0.08319
 18 Au    0.03663    0.11120   -0.62812
 19 Pd    0.24124    0.08681    0.23187
 20 Pd    0.13300   -0.23093    0.39536
 21 Au   -0.01466    0.29108    0.19153
 22 Au    0.10012   -0.22234    0.03546
 23 Pd    0.09181   -0.17784    0.46098
 24 Pd    0.06928    0.02819    0.08499
 25 Pd   -0.21560   -0.02475   -0.03161
 26 Pd   -0.21212    0.08813   -0.20339
 27 Au   -0.12302   -0.14229    0.46578
 28 Pd   -0.22627    0.05455    0.05832
 29 Pd   -0.11358    0.00389   -0.08370
 30 Pd    0.05383    0.08474   -0.27589
 31 Au   -0.20894   -0.00997   -0.42815
 32 Pd   -0.07090    0.13661    0.05805
 33 Au    0.19036   -0.00112   -0.45309
 34 Pd    0.13115    0.01001    0.08439
 35 Pd   -0.04844   -0.17981    0.05321
 36 Pd    0.10166    0.17108    0.06854
 37 Pd    0.01331   -0.00496    0.01978
 38 Pd   -0.06026    0.08045    0.21434
 39 Au    0.17129   -0.06504   -0.22327
 40 Pd   -0.12256   -0.06507   -0.20224
 41 Pd    0.18501    0.00062   -0.07293
 42 Pd    0.09130   -0.41391   -0.19381
 43 Au    0.31502    0.00417    0.22600
 44 Pd    0.01319   -0.23151   -0.06851
 45 Au   -0.23793   -0.14484    0.61537
 46 Pd    0.12140   -0.04905    0.06836
 47 Au    0.08036   -0.15803   -0.43319
 48 Pd    0.11253    0.02902    0.00709
 49 Pd    0.05326   -0.04591   -0.01549
 50 Pd   -0.02776   -0.12626   -0.08074
 51 Pd   -0.13586    0.15597    0.17770
 52 Au   -0.12301   -0.06630   -0.19815
 53 Pd   -0.11534    0.11031    0.08133
 54 Pd   -0.11748   -0.00752    0.08718
 55 Au   -0.13453    0.23639   -0.03967
 56 Pd    0.12580   -0.08212   -0.21596
 57 Pd    0.25144    0.17489    0.16071
 58 Pd    0.01495   -0.11794    0.11478
 59 Pd    0.03088   -0.03046   -0.12934
 60 Pd    0.04740    0.14389   -0.22910
 61 Pd    0.19293   -0.21834    0.08114
 62 Pd    0.14584    0.15716    0.10211

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709809    0.018609    9.992351    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121045    2.453533   10.011433    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536393    0.012129   10.005205    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952843    2.466652   10.008345    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380598    3.265464   12.326155    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946261    0.826648   12.337285    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539427    3.246414   12.316082    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129021    0.836221   12.327653    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538816    1.639106   14.625910    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979801    4.087297   14.649870    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.348017    1.653372   14.601897    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776790    4.128903   14.637975    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209410    4.921828   16.931128    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.789899    2.489566   16.994727    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.942856    2.457144   16.934946    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541273    4.905360    9.987206    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.946140    7.366988    9.978203    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.365581    4.896037    9.991681    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.799757    7.383236    9.937188    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.238982    8.199921   12.340020    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.809394    5.710775   12.356368    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.375863    8.220348   12.335986    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.968577    5.711634   12.320378    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.386510    6.535208   14.679763    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803022    9.013183   14.642164    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.193298    6.550517   14.630504    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.612411    9.019177   14.613327    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.365027   -0.014229   16.997076    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.610995    7.377571   16.956329    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.528442    0.000389   16.942128    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801477    7.380590   16.922909    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.356436   -0.000997    9.957185    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789004    2.471033   10.005805    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.883779   -0.000112    9.954691    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.296622    2.458373   10.008439    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.697428    3.258515   12.322153    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293673    0.836232   12.323687    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.216189    3.276000   12.318811    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790068    0.827169   12.338266    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.231987    1.631744   14.611338    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.621367    4.089113   14.613441    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.720772    1.638310   14.626372    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.130166    4.054229   14.614284    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.571303    4.915161   16.973097    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.122355    2.434221   16.943646    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.678479    4.900260   17.012035    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.295647    2.452467   16.957334    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.222895    4.898941    9.956681    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.644875    7.375018   10.000709    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.707598    4.910153    9.998451    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.118260    7.359490    9.991926    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.526215    8.206837   12.334602    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.108735    5.727238   12.297018    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.040853    8.202271   12.324965    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.621875    5.733116   12.325550    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.038934    6.576632   14.629698    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.483731    9.002153   14.612069    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.564944    6.570481   14.649736    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960060    8.998571   14.645144    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.705360   -0.003046   16.937564    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.963305    7.386505   16.927587    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.884036   -0.021834   16.958612    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.135620    7.387832   16.960709    ( 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 13:42:02  -189.653018  -1.54
iter:   2 13:44:30  -198.979992  -1.55  -1.87
iter:   3 13:46:58  -186.062280  -1.95  -1.75
iter:   4 13:49:27  -182.873483  -2.67  -2.04
iter:   5 13:51:59  -182.244919  -3.10  -2.35
iter:   6 13:54:30  -182.081783  -3.45  -2.51
iter:   7 13:57:01  -182.035271c -3.59  -2.66
iter:   8 13:59:32  -181.997400c -3.77  -2.75
iter:   9 14:02:42  -181.985045c -3.86  -2.91
iter:  10 14:05:16  -181.982061c -4.54  -3.07
iter:  11 14:07:52  -181.987093c -4.87  -3.13
iter:  12 14:10:31  -181.981322c -4.96  -3.10
iter:  13 14:13:07  -181.977177c -4.85  -3.19
iter:  14 14:15:43  -181.977713c -5.02  -3.35
iter:  15 14:18:18  -181.977124c -5.60  -3.43
iter:  16 14:20:54  -181.976596c -5.68  -3.53
iter:  17 14:23:30  -181.977701c -5.55  -3.54
iter:  18 14:26:06  -181.976489c -5.71  -3.53
iter:  19 14:28:41  -181.975136c -5.96  -3.59
iter:  20 14:31:18  -181.975024c -6.03  -3.76
iter:  21 14:33:56  -181.975157c -5.91  -3.82
iter:  22 14:36:34  -181.974797c -6.35  -3.96
iter:  23 14:39:11  -181.975136c -6.22  -4.00c
iter:  24 14:41:50  -181.974970c -6.78  -3.99
iter:  25 14:44:28  -181.974921c -7.07  -4.13c
iter:  26 14:47:04  -181.974997c -6.99  -4.21c
iter:  27 14:49:39  -181.975114c -6.92  -4.27c
iter:  28 14:52:16  -181.975008c -7.33  -4.34c
iter:  29 14:54:51  -181.975152c -7.31  -4.38c
iter:  30 14:57:25  -181.975185c -7.35  -4.40c
iter:  31 15:00:00  -181.975146c -7.49c -4.36c

Converged after 31 iterations.

Dipole moment: (-30.794860, 1.267951, 0.046369) |e|*Ang

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

Kinetic:       -326.327114
Potential:      +55.168653
External:        +0.000000
XC:             +95.365570
Entropy (-ST):   -3.514029
Local:           -4.425240
--------------------------
Free energy:   -183.732161
Extrapolated:  -181.975146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51983    1.45704
  0   470     -0.50248    1.38578
  0   471     -0.49869    1.36952
  0   472     -0.48118    1.29160

  1   469     -0.45492    1.16743
  1   470     -0.44886    1.13786
  1   471     -0.42923    1.04054
  1   472     -0.41571    0.97299


Fermi level: -0.42111

No gap

Forces in eV/Ang:
  0 Pd    0.06381    0.06365   -0.00210
  1 Pd   -0.00152    0.00427    0.04306
  2 Pd   -0.03109    0.06271    0.09626
  3 Pd   -0.03316    0.02493    0.06485
  4 Pd    0.02883   -0.04277    0.00392
  5 Pd    0.00671   -0.00252   -0.07010
  6 Pd    0.03113   -0.03193   -0.00877
  7 Pd    0.03793   -0.00617    0.04213
  8 Pd   -0.00354   -0.02254    0.01243
  9 Pd    0.02551    0.02760    0.10750
 10 Pd    0.03410   -0.00216    0.12811
 11 Pd   -0.06244   -0.03779    0.16141
 12 Pd   -0.03297    0.04796   -0.14528
 13 Au   -0.03498    0.03010    0.05045
 14 Pd   -0.05862   -0.09634   -0.11382
 15 Pd    0.00488   -0.06166   -0.06909
 16 Pd   -0.02042   -0.03808    0.00723
 17 Pd    0.00556   -0.02600    0.00815
 18 Au   -0.00977   -0.01877   -0.13657
 19 Pd   -0.06505   -0.02574   -0.06350
 20 Pd    0.02471    0.04868   -0.07251
 21 Au    0.07962   -0.07158   -0.06236
 22 Au    0.03529    0.01677    0.03802
 23 Pd   -0.01230   -0.06930    0.18845
 24 Pd   -0.00609    0.02844   -0.00848
 25 Pd   -0.02518    0.02561   -0.00489
 26 Pd   -0.02494    0.09837    0.08769
 27 Au    0.00899    0.02630    0.10030
 28 Pd   -0.09990    0.01440   -0.01634
 29 Pd   -0.03947    0.01347   -0.04976
 30 Pd    0.02717    0.05650   -0.09294
 31 Au    0.00219    0.04252   -0.14800
 32 Pd   -0.02619   -0.02834    0.08629
 33 Au   -0.00918    0.02007   -0.16215
 34 Pd    0.06717    0.00484    0.04507
 35 Pd   -0.03454   -0.01105    0.00684
 36 Pd    0.00661    0.01989   -0.07406
 37 Pd   -0.03115    0.03273   -0.07770
 38 Pd   -0.05145   -0.01857   -0.15770
 39 Au   -0.08694    0.03676    0.20584
 40 Pd    0.02848    0.03088    0.00330
 41 Pd    0.05038   -0.05703    0.01357
 42 Pd    0.02391    0.03833    0.05891
 43 Au    0.02343    0.01353    0.05473
 44 Pd    0.00507   -0.06216   -0.04661
 45 Au    0.03300   -0.00308    0.17306
 46 Pd    0.00681   -0.08096   -0.03972
 47 Au   -0.00746    0.02321   -0.19274
 48 Pd    0.01836   -0.03290    0.05235
 49 Pd    0.00293   -0.05357   -0.02521
 50 Pd    0.00064   -0.00043   -0.02900
 51 Pd   -0.01500    0.04489   -0.06757
 52 Au    0.02390   -0.03956    0.05214
 53 Pd   -0.01425    0.12341   -0.09791
 54 Pd   -0.08717   -0.03186   -0.05447
 55 Au    0.02951   -0.10898    0.18604
 56 Pd   -0.04466    0.08446    0.07519
 57 Pd    0.01780   -0.10857    0.00629
 58 Pd    0.08245    0.00401    0.02269
 59 Pd    0.01536   -0.00730   -0.06269
 60 Pd    0.07654    0.07595   -0.02140
 61 Pd    0.02074    0.01864   -0.00976
 62 Pd    0.01207   -0.01327    0.01914

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717934    0.028322    9.991010    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120878    2.453447   10.017836    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532472    0.020799   10.016568    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948359    2.470745   10.016701    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384249    3.259151   12.327939    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.945216    0.827461   12.332526    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542804    3.238532   12.315007    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134359    0.838021   12.333865    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538283    1.636746   14.626156    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.985692    4.089131   14.664067    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.347525    1.655326   14.611408    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.767110    4.129566   14.656387    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204986    4.928140   16.912308    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.785146    2.497553   17.006700    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.934117    2.446494   16.920147    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542024    4.897204    9.977737    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.942088    7.362048    9.975839    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.364490    4.890459    9.991372    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.799212    7.382781    9.913028    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.235312    8.198343   12.336384    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.814046    5.712791   12.354111    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.384425    8.216681   12.331892    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.973919    5.710258   12.325083    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.386486    6.524993   14.707216    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803356    9.016727   14.642462    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.187396    6.552980   14.629507    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.606586    9.031296   14.620041    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.364234   -0.013394   17.014885    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.596705    7.379949   16.955374    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.522445    0.001929   16.935431    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805251    7.388045   16.908666    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.353647    0.003545    9.934666    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.785090    2.469891   10.016155    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.885528    0.002083    9.930251    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.305926    2.459051   10.014630    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.692919    3.254689   12.323679    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.295876    0.840905   12.316519    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.212950    3.279534   12.310535    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.783524    0.826289   12.323995    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.224889    1.634852   14.630785    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.622728    4.091572   14.610872    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.729007    1.632034   14.626810    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.134126    4.052450   14.617965    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.578453    4.916712   16.982406    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123105    2.424013   16.937516    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.678665    4.897820   17.040031    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.298158    2.442833   16.953948    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.223239    4.899207    9.929158    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.648530    7.371813   10.006581    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.708692    4.903584    9.995448    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117928    7.357612    9.987560    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.522592    8.214046   12.329733    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.109585    5.721918   12.299890    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.037610    8.217471   12.315355    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.610565    5.729496   12.320812    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.040236    6.568050   14.649625    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480633    9.010270   14.617223    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.570553    6.561052   14.652761    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.969364    8.997303   14.649309    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.707501   -0.004292   16.928779    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.972427    7.396961   16.921907    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.889119   -0.022947   16.958712    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.139065    7.388649   16.964299    ( 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 15:03:42  -183.924702  -2.27
iter:   2 15:06:16  -189.581668  -2.09  -2.20
iter:   3 15:08:48  -182.929881  -2.47  -1.93
iter:   4 15:11:21  -182.137017  -3.36  -2.39
iter:   5 15:13:53  -182.061034  -3.90  -2.84
iter:   6 15:16:27  -182.046509c -4.32  -3.00
iter:   7 15:19:00  -182.040031c -4.67  -3.09
iter:   8 15:21:33  -182.034266c -4.50  -3.21
iter:   9 15:24:07  -182.033080c -4.90  -3.35
iter:  10 15:26:41  -182.032955c -5.39  -3.45
iter:  11 15:29:16  -182.032328c -5.59  -3.49
iter:  12 15:31:49  -182.031882c -5.79  -3.55
iter:  13 15:34:24  -182.031536c -5.47  -3.66
iter:  14 15:36:58  -182.031376c -6.08  -3.74
iter:  15 15:39:33  -182.031357c -6.38  -3.88
iter:  16 15:42:09  -182.031374c -6.42  -3.90
iter:  17 15:44:45  -182.031107c -6.24  -3.87
iter:  18 15:47:20  -182.031176c -6.47  -4.07c
iter:  19 15:49:55  -182.030972c -6.83  -4.15c
iter:  20 15:52:28  -182.030961c -6.77  -4.28c
iter:  21 15:55:00  -182.030946c -7.32  -4.45c
iter:  22 15:57:31  -182.030932c -7.50c -4.48c

Converged after 22 iterations.

Dipole moment: (-30.602918, 0.392692, 0.050607) |e|*Ang

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

Kinetic:       -329.055810
Potential:      +57.354969
External:        +0.000000
XC:             +95.896101
Entropy (-ST):   -3.510778
Local:           -4.470804
--------------------------
Free energy:   -183.786321
Extrapolated:  -182.030932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52210    1.44955
  0   470     -0.50786    1.39096
  0   471     -0.50378    1.37353
  0   472     -0.48501    1.29011

  1   469     -0.45853    1.16474
  1   470     -0.45114    1.12861
  1   471     -0.43159    1.03153
  1   472     -0.42134    0.98032


Fermi level: -0.42528

No gap

Forces in eV/Ang:
  0 Pd    0.02728   -0.00884    0.00275
  1 Pd    0.00328    0.01995    0.00696
  2 Pd   -0.00654    0.00538    0.04135
  3 Pd   -0.00797    0.00283    0.00697
  4 Pd    0.00748    0.02062    0.06289
  5 Pd    0.04426   -0.01741   -0.03446
  6 Pd    0.02940    0.06464    0.04499
  7 Pd   -0.00617   -0.03748    0.03095
  8 Pd    0.01744    0.01803   -0.04133
  9 Pd   -0.01330    0.01119    0.03313
 10 Pd    0.06136   -0.03422    0.07593
 11 Pd   -0.01817   -0.05638    0.04368
 12 Pd    0.00915    0.01210   -0.06021
 13 Au   -0.03424   -0.00348    0.06885
 14 Pd   -0.03268   -0.06694   -0.02067
 15 Pd   -0.00585   -0.01360   -0.00916
 16 Pd    0.00880   -0.01537    0.03783
 17 Pd    0.01931    0.01024    0.01744
 18 Au   -0.01616   -0.00994   -0.07203
 19 Pd   -0.04706   -0.02670   -0.05781
 20 Pd   -0.02819    0.02446   -0.08647
 21 Au    0.01513   -0.07738   -0.05364
 22 Au    0.01296    0.01860    0.02461
 23 Pd   -0.01418   -0.04336    0.01895
 24 Pd   -0.01209   -0.01538   -0.08873
 25 Pd    0.04073    0.03842   -0.07922
 26 Pd    0.05258   -0.00288    0.03618
 27 Au    0.02434    0.00621    0.06396
 28 Pd   -0.02138    0.01525    0.00236
 29 Pd   -0.00195    0.00072    0.01852
 30 Pd    0.01349    0.03925    0.01600
 31 Au    0.00104    0.01672   -0.11992
 32 Pd    0.00606   -0.02164    0.01371
 33 Au    0.00116    0.00764   -0.09877
 34 Pd    0.00646    0.00871   -0.01194
 35 Pd    0.00526    0.03443    0.04120
 36 Pd   -0.05955   -0.03672    0.00598
 37 Pd   -0.04078    0.00807    0.00823
 38 Pd    0.02566   -0.00824   -0.06529
 39 Au   -0.04514    0.03109   -0.00781
 40 Pd    0.03698    0.00052    0.02455
 41 Pd   -0.04469   -0.00348   -0.02806
 42 Pd    0.00478    0.05049    0.07733
 43 Au   -0.01726    0.00412    0.04837
 44 Pd   -0.01043    0.01985   -0.00508
 45 Au    0.03060   -0.01698    0.09889
 46 Pd    0.00312   -0.00880   -0.01819
 47 Au   -0.01810    0.01380   -0.12483
 48 Pd   -0.00387   -0.01346    0.01958
 49 Pd    0.01067   -0.01622   -0.00745
 50 Pd    0.00128   -0.00535   -0.00417
 51 Pd    0.02653    0.01354   -0.04506
 52 Au   -0.00907    0.01910    0.04386
 53 Pd   -0.00409   -0.00913    0.01630
 54 Pd    0.01748    0.01035   -0.02220
 55 Au    0.01325   -0.01778    0.02438
 56 Pd   -0.05074    0.01382    0.03941
 57 Pd   -0.03579   -0.03581   -0.02699
 58 Pd    0.01190    0.01271   -0.10262
 59 Pd    0.00894    0.00287    0.01461
 60 Pd    0.02468    0.03413    0.05263
 61 Pd   -0.02563    0.02855    0.01901
 62 Pd   -0.00023   -0.01815    0.01567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724930    0.031572    9.990450    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121276    2.455928   10.021691    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530027    0.025246   10.026454    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945378    2.473112   10.021021    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386725    3.259162   12.337823    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950193    0.825812   12.327460    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547982    3.242880   12.320810    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135820    0.834542   12.340930    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540449    1.638493   14.620035    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987201    4.090767   14.674476    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.353966    1.652224   14.623087    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.760096    4.124123   14.668921    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.204407    4.932398   16.896394    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.778414    2.501824   17.023077    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.925648    2.433632   16.911298    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541564    4.891970    9.972454    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.941142    7.357929    9.978875    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.366040    4.888795    9.993147    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.797029    7.381963    9.890907    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.229108    8.194675   12.328647    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.812572    5.715380   12.343923    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.389316    8.206607   12.324319    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.978153    5.710944   12.330299    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.385105    6.514416   14.722053    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.802240    9.015980   14.630848    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.189653    6.558963   14.618025    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.610527    9.035557   14.626013    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.366544   -0.013161   17.032709    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.587478    7.383207   16.955749    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.519425    0.002574   16.935192    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.808734    7.396528   16.904302    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.351516    0.007326    9.907760    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.784152    2.467387   10.021919    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.887492    0.003874    9.905457    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.310800    2.460546   10.015611    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.691812    3.257006   12.330226    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.289043    0.838503   12.315358    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.206306    3.281813   12.309000    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.784472    0.825366   12.311517    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.217346    1.639782   14.634858    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.627515    4.092061   14.612105    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.726797    1.629436   14.622618    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.136707    4.056185   14.628656    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.580494    4.917833   16.993675    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.122002    2.421828   16.934305    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.681439    4.893726   17.067077    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.300212    2.438047   16.950726    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.221366    4.900196    9.899849    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.649948    7.369056   10.011316    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.710876    4.898829    9.993305    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117816    7.355432    9.984993    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.524166    8.219348   12.322995    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.107836    5.722334   12.305657    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.035214    8.222051   12.314875    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.608407    5.729653   12.316698    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.041649    6.564200   14.659476    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473378    9.014399   14.623034    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.569108    6.554033   14.651079    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.974248    8.997877   14.637274    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709657   -0.004511   16.927003    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.979222    7.406128   16.925795    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.888528   -0.020771   16.961890    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.141128    7.387420   16.968328    ( 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 16:01:12  -182.629335  -2.62
iter:   2 16:03:46  -186.475078  -2.48  -2.44
iter:   3 16:06:19  -182.211322  -2.89  -2.02
iter:   4 16:08:51  -182.074936  -3.79  -2.78
iter:   5 16:11:24  -182.066451c -4.41  -3.16
iter:   6 16:13:59  -182.064037c -4.81  -3.23
iter:   7 16:16:36  -182.061362c -5.16  -3.31
iter:   8 16:19:11  -182.059716c -4.93  -3.42
iter:   9 16:21:46  -182.059467c -5.42  -3.57
iter:  10 16:24:22  -182.059220c -5.76  -3.63
iter:  11 16:26:57  -182.058702c -5.80  -3.70
iter:  12 16:29:32  -182.058742c -5.95  -3.83
iter:  13 16:32:07  -182.058414c -6.22  -3.99
iter:  14 16:34:42  -182.058437c -6.69  -4.06c
iter:  15 16:37:16  -182.058399c -6.79  -4.15c
iter:  16 16:39:50  -182.058278c -6.86  -4.09c
iter:  17 16:42:23  -182.058171c -6.89  -4.21c
iter:  18 16:44:58  -182.058174c -7.11  -4.31c
iter:  19 16:47:32  -182.058127c -7.40c -4.42c

Converged after 19 iterations.

Dipole moment: (-30.299627, -0.509440, 0.051569) |e|*Ang

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

Kinetic:       -332.908418
Potential:      +60.539985
External:        +0.000000
XC:             +96.530545
Entropy (-ST):   -3.502432
Local:           -4.469023
--------------------------
Free energy:   -183.809343
Extrapolated:  -182.058127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52508    1.44795
  0   470     -0.51139    1.39158
  0   471     -0.50792    1.37681
  0   472     -0.48846    1.29042

  1   469     -0.46172    1.16386
  1   470     -0.45377    1.12494
  1   471     -0.43297    1.02159
  1   472     -0.42527    0.98307


Fermi level: -0.42865

No gap

Forces in eV/Ang:
  0 Pd   -0.01478   -0.02413    0.01675
  1 Pd    0.00047    0.01044    0.02065
  2 Pd    0.01078   -0.02602   -0.00104
  3 Pd    0.01654   -0.00184   -0.00032
  4 Pd   -0.00798    0.01768    0.04907
  5 Pd    0.06145   -0.01451   -0.00104
  6 Pd    0.00015    0.05903    0.03763
  7 Pd   -0.03308    0.00346   -0.00899
  8 Pd    0.00778    0.00136   -0.03872
  9 Pd   -0.03055   -0.00441    0.01970
 10 Pd    0.03171   -0.04743    0.01584
 11 Pd    0.03330   -0.00513   -0.02704
 12 Pd    0.03536    0.00004   -0.00799
 13 Au    0.00464   -0.01274    0.05179
 14 Pd   -0.02712   -0.02815    0.03701
 15 Pd   -0.00315    0.02570    0.03946
 16 Pd    0.00277    0.00067    0.01811
 17 Pd    0.00806    0.01139    0.01837
 18 Au   -0.00271   -0.00050   -0.03866
 19 Pd    0.00977   -0.01112   -0.04303
 20 Pd    0.00909   -0.02790   -0.05752
 21 Au   -0.02186   -0.02660   -0.04616
 22 Au   -0.03509    0.00288    0.00134
 23 Pd    0.00202    0.00287   -0.03835
 24 Pd   -0.00023   -0.02400   -0.03864
 25 Pd    0.02522   -0.00023   -0.06805
 26 Pd    0.03663   -0.02525   -0.00064
 27 Au    0.01586   -0.02083    0.03806
 28 Pd    0.03889   -0.00777    0.00578
 29 Pd    0.00697   -0.00233    0.00986
 30 Pd    0.00662    0.01713    0.02311
 31 Au    0.00746   -0.02669   -0.03842
 32 Pd    0.01738    0.00282   -0.01293
 33 Au    0.01158   -0.01253   -0.03065
 34 Pd   -0.02409    0.00576    0.00359
 35 Pd    0.00853    0.01501    0.02444
 36 Pd   -0.03846   -0.03053   -0.02495
 37 Pd    0.00324    0.04181    0.00147
 38 Pd    0.01937   -0.03444   -0.02477
 39 Au   -0.00913   -0.00458   -0.03148
 40 Pd    0.01784    0.01015    0.02458
 41 Pd   -0.05249    0.01715   -0.01464
 42 Pd   -0.01594    0.02895    0.06876
 43 Au   -0.01350    0.01022    0.02740
 44 Pd   -0.01449    0.03038    0.00716
 45 Au   -0.00272    0.01089    0.02982
 46 Pd   -0.01765    0.02325   -0.00908
 47 Au    0.00444   -0.00698   -0.02303
 48 Pd   -0.00556    0.00375   -0.00223
 49 Pd   -0.00150    0.01211    0.01549
 50 Pd    0.00032    0.00686    0.02288
 51 Pd   -0.00423   -0.00576   -0.02817
 52 Au    0.00481    0.03922   -0.00469
 53 Pd    0.01636   -0.02453    0.00943
 54 Pd    0.01755   -0.01241   -0.02879
 55 Au   -0.00584    0.00248    0.00768
 56 Pd    0.01142   -0.02733    0.00760
 57 Pd   -0.02517    0.05324    0.02094
 58 Pd   -0.05632   -0.01142   -0.04480
 59 Pd   -0.00901    0.01109    0.00060
 60 Pd   -0.02970    0.01794    0.01952
 61 Pd   -0.01613    0.01779   -0.01558
 62 Pd    0.00216   -0.01240    0.00623

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.725982    0.030714    9.992313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121409    2.457901   10.026354    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530227    0.024275   10.030540    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946117    2.474088   10.023354    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386858    3.260502   12.346972    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959344    0.823618   12.325299    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549809    3.250498   12.327012    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132665    0.834408   12.342452    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541920    1.638724   14.613491    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984461    4.090890   14.681853    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359676    1.645516   14.629587    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.761244    4.122174   14.671357    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208219    4.934440   16.888477    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.776627    2.502421   17.035746    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.918637    2.425084   16.911666    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.541155    4.892783    9.974861    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.940647    7.356230    9.981654    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.367322    4.889024    9.995961    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.796046    7.381609    9.876644    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.228256    8.192050   12.320483    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.814127    5.712696   12.333449    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.389003    8.200018   12.315716    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.975412    5.711302   12.332496    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.385015    6.510601   14.724947    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.801980    9.013200   14.622955    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.192615    6.560794   14.606106    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.615414    9.035194   14.628486    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.369086   -0.015691   17.044852    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.588090    7.383354   16.956442    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518663    0.002670   16.935377    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.811051    7.402034   16.904045    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.351559    0.005466    9.892589    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.785595    2.466945   10.023268    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.889750    0.003013    9.891525    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.310287    2.461777   10.017296    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.691952    3.258964   12.335281    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.282645    0.834618   12.310645    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.204586    3.288431   12.307500    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786221    0.820460   12.302905    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.213146    1.640891   14.634836    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.631268    4.093915   14.615258    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.720635    1.630058   14.619743    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.135860    4.060681   14.640930    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.580314    4.919698   17.001490    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.119944    2.423697   16.933495    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.681823    4.893786   17.081995    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.298778    2.438408   16.948195    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.221535    4.899583    9.885320    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.650130    7.368360   10.013116    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.711382    4.898219    9.994341    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117781    7.355519    9.986690    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.523438    8.221015   12.316842    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.108191    5.726757   12.306937    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.036278    8.222348   12.314461    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.608405    5.727486   12.311140    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.041451    6.562187   14.666073    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.472592    9.013118   14.626305    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.566301    6.557793   14.653880    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.969515    8.996330   14.629078    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709337   -0.003300   16.925268    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.978425    7.412377   16.928444    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.887044   -0.018046   16.960625    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.142446    7.385596   16.970692    ( 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 16:51:07  -182.187488  -2.94
iter:   2 16:53:35  -182.158177  -3.42  -2.75
iter:   3 16:56:02  -182.184975c -3.91  -2.91
iter:   4 16:58:30  -182.075495c -4.38  -2.75
iter:   5 17:00:58  -182.073149c -5.09  -3.31
iter:   6 17:03:26  -182.071304c -5.13  -3.42
iter:   7 17:05:53  -182.070533c -5.18  -3.55
iter:   8 17:08:21  -182.070485c -5.72  -3.72
iter:   9 17:10:49  -182.070384c -5.99  -3.79
iter:  10 17:13:18  -182.071612c -5.82  -3.78
iter:  11 17:15:47  -182.070217c -6.01  -3.64
iter:  12 17:18:15  -182.069914c -6.47  -4.01c
iter:  13 17:20:40  -182.069927c -6.77  -4.10c
iter:  14 17:23:09  -182.069923c -6.99  -4.14c
iter:  15 17:25:37  -182.069780c -6.84  -4.22c
iter:  16 17:28:03  -182.069857c -6.87  -4.27c
iter:  17 17:30:30  -182.069815c -7.15  -4.21c
iter:  18 17:33:00  -182.069731c -7.35  -4.50c
iter:  19 17:35:28  -182.069754c -7.71c -4.59c

Converged after 19 iterations.

Dipole moment: (-30.306005, -0.662554, 0.050278) |e|*Ang

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

Kinetic:       -334.327668
Potential:      +61.672172
External:        +0.000000
XC:             +96.807768
Entropy (-ST):   -3.496482
Local:           -4.473785
--------------------------
Free energy:   -183.817995
Extrapolated:  -182.069754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52682    1.44800
  0   470     -0.51317    1.39182
  0   471     -0.51065    1.38110
  0   472     -0.49021    1.29057

  1   469     -0.46353    1.16425
  1   470     -0.45563    1.12561
  1   471     -0.43375    1.01688
  1   472     -0.42688    0.98252


Fermi level: -0.43038

No gap

Forces in eV/Ang:
  0 Pd   -0.01569   -0.01402    0.00384
  1 Pd    0.00847    0.00249    0.03424
  2 Pd    0.01351   -0.01309   -0.01161
  3 Pd    0.02132   -0.00985    0.01896
  4 Pd   -0.01022   -0.00395    0.03020
  5 Pd    0.01617    0.00641    0.00781
  6 Pd   -0.01632    0.00613    0.02599
  7 Pd   -0.00942    0.01092   -0.01595
  8 Pd   -0.00676   -0.01122   -0.01202
  9 Pd   -0.01292   -0.01332    0.01912
 10 Pd    0.00153   -0.01477    0.00745
 11 Pd    0.02237    0.00183   -0.03138
 12 Pd    0.01672    0.00431    0.01326
 13 Au    0.00166   -0.01147    0.01391
 14 Pd   -0.00536   -0.00700    0.03506
 15 Pd   -0.00090    0.01759    0.03843
 16 Pd    0.00486   -0.00027   -0.01823
 17 Pd    0.00234    0.00456    0.01416
 18 Au    0.00533   -0.00624   -0.02264
 19 Pd    0.01640    0.01645   -0.01376
 20 Pd   -0.01392   -0.01411   -0.02789
 21 Au   -0.00345   -0.00528   -0.00200
 22 Au   -0.00856   -0.00311    0.02555
 23 Pd    0.01059    0.01920   -0.05519
 24 Pd   -0.00287   -0.00842   -0.01218
 25 Pd   -0.00248   -0.00405   -0.02399
 26 Pd    0.00070   -0.02060   -0.01322
 27 Au   -0.00087   -0.01326    0.02052
 28 Pd    0.03760   -0.00397    0.00884
 29 Pd    0.00404   -0.00328   -0.01818
 30 Pd    0.00668    0.00519   -0.01022
 31 Au    0.01154   -0.01504   -0.00373
 32 Pd    0.00350    0.00128   -0.01626
 33 Au    0.00022   -0.00721   -0.01671
 34 Pd   -0.02203    0.00013    0.00307
 35 Pd    0.01731    0.00529    0.01830
 36 Pd   -0.01583    0.00115   -0.01446
 37 Pd    0.01576   -0.00350    0.01148
 38 Pd    0.01366    0.00095    0.00525
 39 Au    0.00015    0.00319   -0.04929
 40 Pd    0.00263    0.00191    0.00439
 41 Pd   -0.01952    0.00115   -0.00283
 42 Pd   -0.00996    0.01202    0.02419
 43 Au    0.00098    0.00390    0.02139
 44 Pd   -0.01446    0.01236    0.00499
 45 Au   -0.00238    0.01234    0.01544
 46 Pd   -0.01187    0.02648    0.00353
 47 Au    0.00777   -0.00146   -0.00408
 48 Pd   -0.00945    0.00201   -0.03013
 49 Pd   -0.00277    0.01177    0.01380
 50 Pd   -0.00077    0.01143   -0.00089
 51 Pd   -0.00930   -0.01304   -0.01037
 52 Au   -0.01739    0.01226    0.02578
 53 Pd    0.00246   -0.03370    0.01576
 54 Pd    0.03782   -0.00366   -0.01141
 55 Au   -0.00743    0.00474   -0.02722
 56 Pd    0.01163   -0.02467   -0.01272
 57 Pd   -0.00616    0.03083    0.02187
 58 Pd   -0.02170   -0.00535   -0.01465
 59 Pd   -0.00723    0.01393   -0.02902
 60 Pd   -0.02453    0.00479    0.00402
 61 Pd   -0.00786    0.01521   -0.01008
 62 Pd   -0.00379   -0.00186    0.03113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724953    0.029005    9.993463    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122685    2.459108   10.033295    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531860    0.022774   10.031528    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949015    2.473268   10.027565    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385790    3.260098   12.354857    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965063    0.823664   12.324726    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548618    3.254046   12.333052    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130633    0.835560   12.341350    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541534    1.637108   14.609418    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981878    4.089384   14.688378    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362594    1.640922   14.634699    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.764027    4.120958   14.669651    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211593    4.936317   16.885820    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.775632    2.501260   17.042968    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.914716    2.419760   16.915482    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540894    4.894824    9.980378    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.941047    7.355119    9.980310    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.368288    4.889565    9.999135    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.796259    7.380326    9.866731    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.229288    8.193087   12.314738    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.812640    5.710494   12.324597    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.389349    8.195754   12.311570    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.973777    5.711286   12.337489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.386269    6.511043   14.720049    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.801320    9.011252   14.617810    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.193292    6.561393   14.598077    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.617275    9.033097   14.628575    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.370074   -0.018102   17.053326    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.592481    7.383113   16.957796    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518572    0.002372   16.932463    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.813157    7.405477   16.901660    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.353254    0.003280    9.884590    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.786344    2.466519   10.022364    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.890437    0.001969    9.882091    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.307701    2.462317   10.018644    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.694180    3.260530   12.339974    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.277864    0.833431   12.306345    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205632    3.290461   12.307950    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.788443    0.818763   12.298726    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.210547    1.642348   14.629751    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633458    4.095103   14.617138    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.715980    1.629810   14.618302    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.134445    4.064662   14.649624    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.580507    4.921035   17.008079    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.117161    2.425599   16.933427    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.682191    4.895395   17.091687    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.296711    2.441431   16.947330    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.222481    4.899522    9.876976    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.648989    7.367974   10.010059    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.711270    4.899027    9.996340    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117675    7.357134    9.986769    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.521931    8.220260   12.312297    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.105957    5.729703   12.311963    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.036785    8.218779   12.315743    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.613106    5.726024   12.306964    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.040724    6.560969   14.666384    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473127    9.010129   14.626622    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.564399    6.562035   14.657773    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965813    8.995205   14.623680    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.708429   -0.000955   16.920006    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.975634    7.416160   16.930098    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.885437   -0.014554   16.958837    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.142454    7.384459   16.976275    ( 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 17:39:04  -182.187070  -3.15
iter:   2 17:41:33  -182.680887  -3.27  -2.77
iter:   3 17:44:01  -182.152354  -3.59  -2.43
iter:   4 17:46:27  -182.078867  -4.52  -2.87
iter:   5 17:48:54  -182.077963c -5.15  -3.40
iter:   6 17:51:21  -182.076783c -5.38  -3.48
iter:   7 17:53:48  -182.076186c -5.33  -3.60
iter:   8 17:56:18  -182.076076c -5.74  -3.77
iter:   9 17:58:47  -182.075857c -6.15  -3.87
iter:  10 18:01:14  -182.075980c -6.07  -3.98
iter:  11 18:03:41  -182.075848c -6.32  -3.97
iter:  12 18:06:09  -182.075671c -6.67  -4.03c
iter:  13 18:08:37  -182.075614c -6.96  -4.23c
iter:  14 18:11:06  -182.075585c -7.03  -4.31c
iter:  15 18:13:31  -182.075533c -7.18  -4.42c
iter:  16 18:16:00  -182.075512c -7.27  -4.56c
iter:  17 18:18:30  -182.075500c -7.50c -4.63c

Converged after 17 iterations.

Dipole moment: (-30.380296, -0.683827, 0.050875) |e|*Ang

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

Kinetic:       -335.184077
Potential:      +62.361202
External:        +0.000000
XC:             +96.965077
Entropy (-ST):   -3.492926
Local:           -4.471239
--------------------------
Free energy:   -183.821963
Extrapolated:  -182.075500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52776    1.44693
  0   470     -0.51467    1.39306
  0   471     -0.51227    1.38289
  0   472     -0.49147    1.29076

  1   469     -0.46462    1.16370
  1   470     -0.45735    1.12813
  1   471     -0.43450    1.01459
  1   472     -0.42751    0.97965


Fermi level: -0.43159

No gap

Forces in eV/Ang:
  0 Pd   -0.00704   -0.00650   -0.00668
  1 Pd    0.00504   -0.00005    0.01718
  2 Pd    0.00824   -0.00356   -0.02232
  3 Pd    0.01445   -0.00336    0.02023
  4 Pd   -0.00199   -0.00953    0.00213
  5 Pd   -0.00771    0.00121    0.01064
  6 Pd   -0.00992   -0.00987    0.01087
  7 Pd   -0.00219   -0.00461   -0.01598
  8 Pd   -0.01148   -0.00532    0.01523
  9 Pd    0.00394   -0.00879    0.01628
 10 Pd   -0.01971    0.00106    0.00174
 11 Pd    0.00816    0.01425   -0.02056
 12 Pd   -0.00260    0.00505    0.01293
 13 Au    0.00564   -0.00173   -0.01680
 14 Pd    0.00493    0.00782    0.02342
 15 Pd    0.00087    0.00764    0.03901
 16 Pd    0.00507   -0.00212   -0.02046
 17 Pd   -0.00662   -0.00540    0.00827
 18 Au    0.00457    0.00147   -0.00703
 19 Pd    0.01337    0.01014   -0.00171
 20 Pd    0.01149   -0.00424   -0.00478
 21 Au    0.00038    0.02034   -0.00495
 22 Au   -0.01342   -0.00731    0.01286
 23 Pd    0.00619    0.01725   -0.03072
 24 Pd   -0.00222    0.00536   -0.00559
 25 Pd   -0.00762   -0.01489   -0.00245
 26 Pd   -0.00919   -0.01320   -0.01748
 27 Au   -0.00589   -0.00670    0.00076
 28 Pd    0.01913   -0.00340   -0.00247
 29 Pd    0.00113   -0.00538   -0.02157
 30 Pd    0.00144   -0.00812   -0.02486
 31 Au    0.00633   -0.00840    0.02039
 32 Pd   -0.00388    0.00688   -0.00762
 33 Au   -0.00254   -0.00378   -0.00547
 34 Pd   -0.00565    0.00029   -0.00047
 35 Pd    0.00282   -0.00734    0.00257
 36 Pd    0.01496    0.00064   -0.01207
 37 Pd    0.01469    0.00009   -0.00911
 38 Pd   -0.00586    0.00314    0.01204
 39 Au    0.00880   -0.00506   -0.01383
 40 Pd   -0.00821    0.00326   -0.00414
 41 Pd    0.00333   -0.00078   -0.00439
 42 Pd    0.00001   -0.00670    0.00445
 43 Au    0.00695    0.00022    0.01446
 44 Pd   -0.00715    0.00188    0.00386
 45 Au    0.00052    0.01112   -0.00065
 46 Pd   -0.01267    0.02151    0.00043
 47 Au    0.00600   -0.00484    0.01290
 48 Pd   -0.00269    0.00496   -0.03417
 49 Pd    0.00457    0.00485    0.00846
 50 Pd   -0.00203   -0.00076   -0.00416
 51 Pd   -0.00020   -0.01201   -0.00644
 52 Au    0.01292   -0.00642    0.00309
 53 Pd   -0.00859   -0.00392   -0.00753
 54 Pd   -0.00876    0.00057   -0.00508
 55 Au   -0.01144    0.00935    0.00636
 56 Pd    0.00402   -0.00794   -0.01421
 57 Pd    0.00666   -0.00030    0.02179
 58 Pd   -0.00369    0.00545   -0.00106
 59 Pd   -0.00940    0.00462   -0.02949
 60 Pd   -0.00404   -0.00087   -0.01354
 61 Pd   -0.00286    0.00942   -0.01758
 62 Pd   -0.00739    0.00667    0.01928

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.303    56.303   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    260.722   260.722   1.1% |
Hamiltonian:                                41.284     0.169   0.0% |
 Atomic:                                    13.055    11.926   0.1% |
  XC Correction:                             1.129     1.129   0.0% |
 Calculate atomic Hamiltonians:             21.059    21.059   0.1% |
 Communicate:                                0.090     0.090   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.097     0.097   0.0% |
 XC 3D grid:                                 6.811     6.811   0.0% |
LCAO initialization:                       244.586     0.366   0.0% |
 LCAO eigensolver:                           8.718     0.003   0.0% |
  Calculate projections:                     0.117     0.117   0.0% |
  DenseAtomicCorrection:                     0.079     0.079   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           1.232     1.232   0.0% |
  Potential matrix:                          7.196     7.196   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             233.339   233.339   1.0% |
 Set positions (LCAO WFS):                   2.164     0.482   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.254     1.254   0.0% |
  ST tci:                                    0.347     0.347   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.895     0.895   0.0% |
Redistribute:                                0.073     0.073   0.0% |
SCF-cycle:                               22036.001  1149.836   5.1% |-|
 Davidson:                               18441.788  3450.553  15.2% |-----|
  Apply H:                                1763.736  1726.341   7.6% |--|
   HMM T:                                   37.395    37.395   0.2% |
  Subspace diag:                          3100.656     0.057   0.0% |
   calc_h_matrix:                         2277.045   549.088   2.4% ||
    Apply H:                              1727.957  1683.457   7.4% |--|
     HMM T:                                 44.500    44.500   0.2% |
   diagonalize:                             59.587    59.587   0.3% |
   rotate_psi:                             763.968   763.968   3.4% ||
  calc. matrices:                         7023.555  3461.532  15.2% |-----|
   Apply H:                               3562.023  3487.444  15.3% |-----|
    HMM T:                                  74.579    74.579   0.3% |
  diagonalize:                            1877.283  1877.283   8.3% |--|
  rotate_psi:                             1226.005  1226.005   5.4% |-|
 Density:                                 1617.065     0.011   0.0% |
  Atomic density matrices:                   3.108     3.108   0.0% |
  Mix:                                     623.904   623.904   2.7% ||
  Multipole moments:                         0.197     0.197   0.0% |
  Pseudo density:                          989.845   989.834   4.4% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              765.511     4.073   0.0% |
  Atomic:                                  111.327    84.805   0.4% |
   XC Correction:                           26.522    26.522   0.1% |
  Calculate atomic Hamiltonians:           488.986   488.986   2.2% ||
  Communicate:                               1.010     1.010   0.0% |
  Poisson:                                   1.914     1.914   0.0% |
  XC 3D grid:                              158.201   158.201   0.7% |
 Orthonormalize:                            61.801     0.004   0.0% |
  calc_s_matrix:                            11.377    11.377   0.1% |
  inverse-cholesky:                          0.982     0.982   0.0% |
  projections:                              33.271    33.271   0.1% |
  rotate_psi_s:                             16.167    16.167   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      87.841    87.841   0.4% |
-------------------------------------------------------------------
Total:                                             22727.707 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:19:13 2023
