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

User:   lacmarco@node489.cluster
Date:   Mon Mar 27 12:52:36 2023
Arch:   x86_64
Pid:    39450
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: 256.32 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               
                 Pd     Pd    Pd     APd    Pd     Au       
                                                            
            Pd     Au    AAu    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Pd    PPd    APd    AAu    Au               
           Pd    APd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 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     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 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 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     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 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 13:01:22  -235.611096
iter:   2 13:04:33  -219.197894  -1.31  -1.20
iter:   3 13:07:39  -230.640040  -1.30  -1.27
iter:   4 13:10:49  -206.718888  -1.07  -1.26
iter:   5 13:13:57  -196.219901  -0.85  -1.41
iter:   6 13:17:08  -188.561386  -1.87  -1.72
iter:   7 13:20:17  -184.275339  -2.08  -1.79
iter:   8 13:23:28  -182.909857  -2.35  -1.85
iter:   9 13:26:41  -182.630648  -2.09  -1.94
iter:  10 13:29:56  -183.542082  -2.64  -2.07
iter:  11 13:33:09  -182.007125  -2.99  -2.01
iter:  12 13:36:25  -181.761668  -3.20  -2.18
iter:  13 13:39:37  -181.635899c -3.15  -2.30
iter:  14 13:42:49  -181.522112c -3.40  -2.43
iter:  15 13:46:04  -181.476472c -3.74  -2.51
iter:  16 13:49:31  -181.877705c -3.54  -2.58
iter:  17 13:52:47  -181.400951  -3.62  -2.40
iter:  18 13:56:04  -181.386973  -3.62  -2.77
iter:  19 13:59:22  -181.357312c -4.20  -2.94
iter:  20 14:02:40  -181.355916c -4.86  -3.15
iter:  21 14:05:59  -181.354610c -5.18  -3.21
iter:  22 14:09:16  -181.367772c -4.82  -3.24
iter:  23 14:12:35  -181.353738c -5.06  -3.14
iter:  24 14:15:54  -181.353067c -5.41  -3.36
iter:  25 14:19:13  -181.352540c -5.65  -3.42
iter:  26 14:22:35  -181.352690c -5.51  -3.54
iter:  27 14:25:59  -181.352020c -5.90  -3.66
iter:  28 14:29:24  -181.352747c -5.85  -3.70
iter:  29 14:32:44  -181.352243c -6.22  -3.75
iter:  30 14:36:06  -181.352030c -6.37  -3.77
iter:  31 14:39:25  -181.352202c -6.31  -3.93
iter:  32 14:42:44  -181.352072c -6.50  -4.01c
iter:  33 14:46:07  -181.351822c -6.80  -4.15c
iter:  34 14:49:33  -181.351983c -6.89  -4.21c
iter:  35 14:52:57  -181.351771c -7.01  -4.23c
iter:  36 14:56:22  -181.351784c -7.40  -4.30c
iter:  37 14:59:43  -181.351763c -7.78c -4.47c

Converged after 37 iterations.

Dipole moment: (-28.022071, 2.317028, 0.067849) |e|*Ang

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

Kinetic:       -309.059571
Potential:      +41.153560
External:        +0.000000
XC:             +92.746087
Entropy (-ST):   -3.517468
Local:           -4.433104
--------------------------
Free energy:   -183.110497
Extrapolated:  -181.351763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50256    1.45069
  0   470     -0.48313    1.36997
  0   471     -0.46383    1.28391
  0   472     -0.45323    1.23448

  1   469     -0.44203    1.18089
  1   470     -0.41867    1.06602
  1   471     -0.40920    1.01879
  1   472     -0.39868    0.96618


Fermi level: -0.40545

No gap

Forces in eV/Ang:
  0 Pd    0.00503    0.26423    0.10009
  1 Pd    0.04814   -0.10710    0.10298
  2 Pd    0.00411    0.22417    0.07973
  3 Pd   -0.00816   -0.00384    0.14689
  4 Pd   -0.26421   -0.04942   -0.07061
  5 Pd    0.00124    0.04197    0.04158
  6 Pd    0.01749   -0.03680   -0.00800
  7 Pd    0.08218    0.08118   -0.21357
  8 Pd    0.31187    0.06100   -0.43493
  9 Pd    0.06626    0.08152    0.00722
 10 Pd   -0.07599   -0.00428   -0.13177
 11 Au   -0.29750    0.21122    0.53951
 12 Pd    0.16911    0.01691   -0.15223
 13 Pd    0.16429   -0.09997   -0.09323
 14 Au    0.22157    0.06093    0.27826
 15 Pd    0.06930   -0.11454    0.09073
 16 Au   -0.19729   -0.02606   -0.42479
 17 Pd   -0.01118   -0.22651    0.04502
 18 Au    0.01288   -0.01017   -0.46173
 19 Pd    0.10387    0.10367    0.22121
 20 Pd   -0.10600    0.07429    0.13637
 21 Pd   -0.07079    0.09846    0.12599
 22 Pd    0.03477   -0.17610    0.10442
 23 Pd   -0.00013   -0.20080    0.12731
 24 Au    0.25839   -0.36298   -0.22053
 25 Pd    0.10168   -0.02657    0.00420
 26 Pd    0.00621   -0.01683   -0.07439
 27 Pd   -0.01601   -0.03718    0.01740
 28 Pd   -0.03237   -0.04137   -0.11853
 29 Pd    0.20293   -0.20423    0.12128
 30 Pd    0.07600   -0.12043   -0.09515
 31 Pd    0.07624    0.12275    0.11604
 32 Pd   -0.07087   -0.00960   -0.00069
 33 Pd   -0.08540    0.09135    0.07740
 34 Pd    0.03000   -0.16266   -0.03998
 35 Pd    0.17631   -0.02947    0.06771
 36 Pd    0.00723   -0.13926   -0.10834
 37 Au    0.09730   -0.09080   -0.23989
 38 Pd   -0.08779   -0.07504   -0.12012
 39 Pd   -0.03115   -0.04614    0.06747
 40 Pd    0.09320    0.20165    0.09667
 41 Au   -0.27612    0.28104   -0.43626
 42 Pd    0.03227    0.14716   -0.22849
 43 Pd   -0.04784    0.10919   -0.07963
 44 Au    0.04494    0.27947    0.67060
 45 Pd   -0.09152    0.11984   -0.06494
 46 Pd   -0.27628    0.15415    0.09308
 47 Pd   -0.13261   -0.15337   -0.07883
 48 Au    0.09449    0.14969   -0.46310
 49 Au    0.11085   -0.15297   -0.45365
 50 Pd    0.06570    0.10883    0.04105
 51 Pd   -0.01643    0.12100   -0.10815
 52 Pd    0.02804   -0.03411    0.07735
 53 Pd    0.00369    0.05764    0.07509
 54 Pd    0.02144    0.08172    0.37667
 55 Pd   -0.26000   -0.14547   -0.07049
 56 Au   -0.11799    0.19951    0.01442
 57 Au    0.18648   -0.24896    0.05409
 58 Pd   -0.10303   -0.09521   -0.16586
 59 Au   -0.23727   -0.27532    0.82663
 60 Pd    0.00114    0.00191   -0.08290
 61 Pd   -0.06132    0.05880    0.07908
 62 Pd   -0.05922   -0.07557    0.13503

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702774    0.026423   10.010009    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125850    2.446662   10.010298    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540211    0.022417   10.007973    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957749    2.456988   10.014689    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.350909    3.271554   12.309772    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958689    0.823321   12.320991    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541550    3.272816   12.316033    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129254    0.827242   12.295475    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.570988    1.644348   14.590173    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965191    4.103772   14.634387    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369731    1.637820   14.620488    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.766344    4.116742   14.687616    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231769    4.916435   16.935275    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812523    2.447375   16.941174    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.980722    2.463466   16.978324    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546730    4.903290   10.009073    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.938836    7.369510    9.957521    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376211    4.892093   10.004502    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.797382    7.371099    9.953827    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225245    8.201607   12.338953    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.785494    5.741297   12.330470    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370251    8.201086   12.329432    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.962042    5.716258   12.327275    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377316    6.532912   14.646396    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.821933    8.974066   14.611612    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.225026    6.550335   14.634085    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634244    9.008681   14.626226    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.375728   -0.003718   16.952238    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630385    7.367980   16.938644    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.560094   -0.020423   16.962626    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.803694    7.360073   16.940982    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.384953    0.012275   10.011604    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789007    2.456412    9.999931    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.856203    0.009135   10.007740    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286507    2.441106    9.996002    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.719903    3.273549   12.323604    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284231    0.805198   12.305999    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.224588    3.267416   12.292844    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787315    0.811620   12.304820    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.211743    1.633634   14.640412    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642942    4.115785   14.643332    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.674660    1.666352   14.590039    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124263    4.110336   14.610816    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.535016    4.925663   16.942535    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.125530    2.485319   17.017558    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693119    4.926728   16.944003    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.255880    2.472787   16.959806    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201597    4.899407    9.992117    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.643072    7.387085    9.953690    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.713357    4.899447    9.954635    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.127606    7.382999   10.004105    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.538157    8.203340   12.306017    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123840    5.730457   12.324567    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052756    8.197005   12.324341    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.635766    5.742040   12.354500    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.026387    6.538445   14.626616    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.459352    9.030315   14.635107    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.558449    6.528096   14.639075    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.948262    9.000843   14.617079    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.678544   -0.027532   17.033160    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958679    7.372307   16.942208    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858611    0.005880   16.958406    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.115114    7.364559   16.964001    ( 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 15:04:28  -186.653960  -1.59
iter:   2 15:07:46  -188.386849  -1.91  -1.98
iter:   3 15:11:04  -186.455629  -2.15  -1.92
iter:   4 15:14:27  -182.240924  -2.70  -2.00
iter:   5 15:17:47  -181.841193  -3.17  -2.42
iter:   6 15:21:05  -181.725150  -3.48  -2.59
iter:   7 15:24:24  -181.681185c -3.54  -2.71
iter:   8 15:27:43  -181.654774c -3.83  -2.84
iter:   9 15:30:58  -181.649393c -4.33  -2.99
iter:  10 15:34:17  -181.644051c -4.81  -3.08
iter:  11 15:37:39  -181.641921c -4.72  -3.15
iter:  12 15:40:59  -181.642330c -4.97  -3.23
iter:  13 15:44:18  -181.640481c -5.07  -3.25
iter:  14 15:47:35  -181.639024c -5.44  -3.37
iter:  15 15:50:50  -181.639220c -5.53  -3.46
iter:  16 15:54:02  -181.637990c -5.60  -3.58
iter:  17 15:57:17  -181.638127c -5.86  -3.65
iter:  18 16:00:33  -181.637631c -6.04  -3.74
iter:  19 16:03:45  -181.637654c -6.20  -3.74
iter:  20 16:07:02  -181.637393c -6.13  -3.81
iter:  21 16:10:12  -181.637427c -6.14  -3.90
iter:  22 16:13:28  -181.637245c -6.50  -4.02c
iter:  23 16:16:44  -181.637439c -6.65  -4.10c
iter:  24 16:20:01  -181.637302c -7.05  -4.14c
iter:  25 16:23:18  -181.637453c -7.14  -4.20c
iter:  26 16:26:37  -181.637414c -7.09  -4.19c
iter:  27 16:29:58  -181.637451c -7.32  -4.30c
iter:  28 16:33:22  -181.637437c -7.38  -4.37c
iter:  29 16:36:45  -181.637549c -7.59c -4.45c

Converged after 29 iterations.

Dipole moment: (-27.526928, 0.357273, 0.063707) |e|*Ang

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

Kinetic:       -322.148405
Potential:      +52.242343
External:        +0.000000
XC:             +94.446560
Entropy (-ST):   -3.515547
Local:           -4.420273
--------------------------
Free energy:   -183.395322
Extrapolated:  -181.637549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50508    1.43409
  0   470     -0.48724    1.35899
  0   471     -0.46986    1.28103
  0   472     -0.45631    1.21752

  1   469     -0.45062    1.19025
  1   470     -0.42574    1.06810
  1   471     -0.41969    1.03795
  1   472     -0.40499    0.96448


Fermi level: -0.41210

No gap

Forces in eV/Ang:
  0 Pd   -0.00280    0.03842    0.03274
  1 Pd    0.02874   -0.00789    0.00525
  2 Pd    0.03336    0.05453    0.04610
  3 Pd   -0.01712   -0.02156    0.04377
  4 Pd    0.01559   -0.01493    0.07199
  5 Pd    0.03742   -0.03101   -0.03796
  6 Pd   -0.00146    0.02115   -0.01742
  7 Pd    0.04178   -0.01141   -0.02081
  8 Pd   -0.04538    0.04758    0.03018
  9 Pd   -0.00410   -0.08495    0.09731
 10 Pd   -0.01368    0.07521   -0.03394
 11 Au   -0.05715   -0.01478    0.12863
 12 Pd    0.11341    0.04165    0.00262
 13 Pd    0.07113   -0.10885   -0.00635
 14 Au    0.05595    0.02255    0.09288
 15 Pd    0.03253   -0.07210    0.08189
 16 Au    0.01834   -0.01846   -0.17368
 17 Pd   -0.00732   -0.06784    0.04334
 18 Au   -0.02323    0.02842   -0.15136
 19 Pd    0.08796   -0.03061   -0.20262
 20 Pd   -0.02017    0.02600    0.02973
 21 Pd   -0.03705   -0.05787   -0.14282
 22 Pd    0.01657    0.02591   -0.05488
 23 Pd   -0.00291   -0.02730    0.10544
 24 Au   -0.14249    0.17294    0.18593
 25 Pd    0.00810   -0.08254    0.00653
 26 Pd    0.06799    0.01348    0.01663
 27 Pd   -0.00481   -0.03085    0.01166
 28 Pd    0.00661   -0.01293   -0.05652
 29 Pd   -0.00226   -0.00550   -0.03614
 30 Pd    0.03992   -0.07942   -0.05635
 31 Pd    0.00435    0.07491    0.06233
 32 Pd   -0.05644   -0.01676   -0.03921
 33 Pd   -0.03497    0.06639   -0.00698
 34 Pd    0.04058   -0.06407   -0.06731
 35 Pd    0.04976    0.11879   -0.16186
 36 Pd   -0.04420   -0.05626   -0.06856
 37 Au   -0.05955    0.02529    0.12627
 38 Pd   -0.03766    0.03918   -0.01824
 39 Pd   -0.06893    0.09923   -0.07474
 40 Pd   -0.09824    0.01229   -0.01473
 41 Au    0.13125   -0.13783    0.26451
 42 Pd    0.05082   -0.06300    0.02215
 43 Pd   -0.02964    0.03226   -0.01942
 44 Au   -0.04307   -0.05401    0.13867
 45 Pd   -0.00860    0.06066   -0.02111
 46 Pd   -0.01292    0.02694    0.02105
 47 Pd    0.00170   -0.00564    0.00489
 48 Au    0.02391    0.00230   -0.15156
 49 Au   -0.02001   -0.02344   -0.16158
 50 Pd   -0.01995    0.01805    0.05869
 51 Pd   -0.00729   -0.05056   -0.02880
 52 Pd   -0.01877    0.03804   -0.07723
 53 Pd   -0.02048   -0.03225   -0.03063
 54 Pd    0.02018    0.03806   -0.11126
 55 Pd    0.06484    0.06964    0.00627
 56 Au   -0.00669   -0.11063    0.04983
 57 Au   -0.08117    0.10116   -0.01881
 58 Pd    0.06132    0.00118    0.04616
 59 Au    0.03015    0.05001    0.19715
 60 Pd   -0.02644   -0.01326   -0.04289
 61 Pd   -0.04522   -0.01307    0.04446
 62 Pd   -0.04468   -0.02068   -0.01695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702563    0.034654   10.015023    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129617    2.444126   10.012492    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543755    0.031687   10.014055    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955833    2.454679   10.021602    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.348310    3.269207   12.316150    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962612    0.820759   12.317697    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541677    3.274433   12.314088    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134925    0.827350   12.289891    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.571241    1.650285   14.586366    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965823    4.096217   14.644650    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367089    1.645595   14.614843    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.755628    4.118577   14.709653    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246299    4.921049   16.933114    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.822566    2.434426   16.939022    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.990098    2.466792   16.992458    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.551230    4.893940   10.019062    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.937594    7.367169    9.932618    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375269    4.881398   10.009740    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.795166    7.373900    9.930662    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.236078    8.200072   12.321361    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781697    5.745196   12.335751    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.365256    8.196625   12.316553    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.964325    5.716145   12.323222    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377011    6.526855   14.659426    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.811205    8.986297   14.627475    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.227496    6.541304   14.634834    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.641433    9.009818   14.626770    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.374971   -0.007529   16.953732    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630557    7.365970   16.930855    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.563102   -0.024262   16.960796    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.809072    7.349866   16.933585    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.386626    0.022048   10.019958    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.781988    2.454511    9.995832    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.851191    0.017518   10.008249    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.291218    2.431825    9.988344    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.727911    3.285464   12.307808    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.279737    0.797105   12.297118    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.219934    3.268601   12.302175    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.781984    0.814506   12.300998    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204057    1.643243   14.633697    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.634189    4.120290   14.643342    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.683933    1.656472   14.610647    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.130079    4.106120   14.609472    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531161    4.930773   16.939237    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.121758    2.484155   17.042739    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.690759    4.934969   16.940764    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.250116    2.478061   16.963489    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199654    4.896367    9.991368    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.647076    7.389718    9.930483    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.713042    4.894557    9.930534    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.126577    7.386621   10.010881    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537134    8.200002   12.301286    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122332    5.733879   12.317751    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050680    8.194563   12.322347    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.638213    5.747316   12.348920    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.028993    6.543382   14.626143    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.456769    9.021969   14.640534    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.552966    6.534665   14.637978    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.953009    8.999444   14.619241    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.677895   -0.026719   17.066933    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955940    7.370956   16.936410    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.852916    0.005458   16.964306    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.109507    7.361194   16.964391    ( 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 16:41:28  -182.575124  -2.39
iter:   2 16:44:45  -182.054296  -2.65  -2.36
iter:   3 16:48:02  -182.039518  -3.36  -2.60
iter:   4 16:51:16  -181.741300c -3.83  -2.50
iter:   5 16:54:33  -181.708722c -4.42  -2.91
iter:   6 16:57:52  -181.702589c -4.48  -3.15
iter:   7 17:01:11  -181.700430c -4.70  -3.27
iter:   8 17:04:32  -181.698825c -4.88  -3.39
iter:   9 17:07:50  -181.698460c -5.55  -3.51
iter:  10 17:11:09  -181.701759c -5.50  -3.56
iter:  11 17:14:25  -181.697874c -5.55  -3.44
iter:  12 17:17:41  -181.697450c -5.86  -3.65
iter:  13 17:20:57  -181.697581c -6.05  -3.79
iter:  14 17:24:13  -181.697476c -6.35  -3.86
iter:  15 17:27:33  -181.697579c -6.26  -3.95
iter:  16 17:30:54  -181.698090c -6.38  -4.07c
iter:  17 17:34:16  -181.697431c -6.52  -3.92
iter:  18 17:37:36  -181.697442c -6.67  -4.24c
iter:  19 17:40:57  -181.697467c -7.21  -4.39c
iter:  20 17:44:19  -181.697392c -7.30  -4.42c
iter:  21 17:47:40  -181.697402c -7.28  -4.54c
iter:  22 17:50:58  -181.697439c -7.68c -4.62c

Converged after 22 iterations.

Dipole moment: (-27.968933, -1.317526, 0.064084) |e|*Ang

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

Kinetic:       -325.359232
Potential:      +54.819930
External:        +0.000000
XC:             +95.072389
Entropy (-ST):   -3.510363
Local:           -4.475345
--------------------------
Free energy:   -183.452621
Extrapolated:  -181.697439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50974    1.43633
  0   470     -0.48961    1.35142
  0   471     -0.47346    1.27872
  0   472     -0.45818    1.20686

  1   469     -0.45563    1.19464
  1   470     -0.42965    1.06717
  1   471     -0.42382    1.03809
  1   472     -0.40952    0.96659


Fermi level: -0.41620

No gap

Forces in eV/Ang:
  0 Pd    0.00655   -0.03392   -0.02348
  1 Pd    0.01349    0.01403   -0.05475
  2 Pd    0.02536   -0.01894   -0.02676
  3 Pd   -0.00502   -0.00962   -0.00544
  4 Pd    0.05096    0.02785    0.07317
  5 Pd    0.00898   -0.02251    0.02291
  6 Pd    0.01634    0.02103    0.02873
  7 Pd   -0.02268   -0.03060    0.09668
  8 Pd   -0.04526    0.00691    0.10617
  9 Pd   -0.05221   -0.00237    0.06736
 10 Pd   -0.00365   -0.01134    0.02532
 11 Au   -0.02196   -0.00286    0.04952
 12 Pd    0.05844    0.00950    0.07374
 13 Pd    0.02916   -0.08123    0.04245
 14 Au   -0.00458   -0.00349    0.05118
 15 Pd    0.00309   -0.01645    0.02304
 16 Au    0.01554   -0.00488   -0.10798
 17 Pd    0.01429   -0.00652    0.02746
 18 Au   -0.00687    0.00704   -0.08227
 19 Pd   -0.03594   -0.02678   -0.06919
 20 Pd    0.00670    0.01731   -0.00334
 21 Pd    0.03453   -0.05612   -0.07575
 22 Pd    0.00409    0.05027   -0.00794
 23 Pd   -0.02554    0.02721    0.02516
 24 Au   -0.02996    0.03998    0.00912
 25 Pd   -0.03614    0.05576   -0.07661
 26 Pd   -0.04799    0.02012   -0.02230
 27 Pd   -0.00985   -0.00805    0.01355
 28 Pd    0.00827    0.02024   -0.01126
 29 Pd   -0.02114    0.04292   -0.02598
 30 Pd    0.00733   -0.02931   -0.00444
 31 Pd   -0.01417    0.01069   -0.00294
 32 Pd    0.00069    0.02089   -0.01764
 33 Pd   -0.01621    0.00895   -0.03982
 34 Pd   -0.01435    0.01451   -0.02652
 35 Pd   -0.04135    0.00851   -0.00954
 36 Pd    0.01279    0.04382    0.06847
 37 Au   -0.02172    0.04247    0.03287
 38 Pd    0.00249    0.00665    0.05147
 39 Pd    0.01313   -0.00369   -0.06001
 40 Pd    0.01433   -0.07447   -0.07407
 41 Au    0.02394   -0.01382    0.10650
 42 Pd   -0.02148   -0.06330    0.04285
 43 Pd   -0.02859   -0.01125    0.00199
 44 Au   -0.00069   -0.03527    0.07239
 45 Pd    0.03587   -0.00588   -0.01704
 46 Pd    0.03944   -0.01085    0.01023
 47 Pd    0.01477    0.00281    0.03199
 48 Au    0.00391   -0.01351   -0.10985
 49 Au   -0.02411    0.01907   -0.11932
 50 Pd   -0.01656   -0.00553    0.00858
 51 Pd    0.00846   -0.03590   -0.01506
 52 Pd   -0.02084    0.02062   -0.06089
 53 Pd   -0.00201   -0.02056   -0.04220
 54 Pd    0.00888   -0.00002   -0.15826
 55 Pd    0.05905    0.00515   -0.03198
 56 Au    0.05017    0.01054   -0.00888
 57 Au   -0.02828    0.02377   -0.06552
 58 Pd    0.03120    0.04926    0.05478
 59 Au    0.01617    0.02528    0.13712
 60 Pd   -0.01610    0.01262   -0.00224
 61 Pd    0.00655   -0.03038    0.00343
 62 Pd   -0.01676   -0.00097    0.01656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703421    0.035205   10.014544    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133396    2.444275   10.006512    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548785    0.034476   10.013423    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954280    2.452352   10.024748    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352473    3.271757   12.328488    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965502    0.816855   12.319800    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544124    3.277774   12.317218    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134706    0.823706   12.299519    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.567227    1.654143   14.596512    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959288    4.093309   14.658340    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364952    1.647225   14.615095    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.746039    4.120416   14.729475    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.261653    4.924409   16.941406    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.831947    2.417044   16.943379    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.994910    2.468116   17.007398    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.554016    4.886961   10.027057    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.937863    7.365334    9.904275    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376786    4.874459   10.016053    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.793377    7.375974    9.906360    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.236315    8.196432   12.305957    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780308    5.749744   12.338436    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.367484    8.187651   12.301536    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.966087    5.721861   12.321157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373332    6.526716   14.669237    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.804374    8.994419   14.633811    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.224208    6.545111   14.624523    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.637798    9.012972   14.623378    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373174   -0.010495   16.956359    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631553    7.367660   16.925219    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.562830   -0.021315   16.957266    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.812860    7.340701   16.929225    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.385883    0.028461   10.023837    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.778668    2.456557    9.991667    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.846256    0.022890   10.003464    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.291395    2.428843    9.981190    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.726724    3.291404   12.300376    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.279695    0.798857   12.302185    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.215653    3.274367   12.308960    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.779499    0.816110   12.305725    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.202464    1.646410   14.623027    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633185    4.113218   14.633722    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.689199    1.652395   14.630995    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.129738    4.096588   14.613278    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.525247    4.932097   16.937586    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.120404    2.480714   17.067962    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694125    4.938418   16.936593    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.251274    2.479822   16.967094    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199975    4.894423    9.994954    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.649945    7.389978    9.902318    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.710331    4.894107    9.900746    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.124304    7.388119   10.015182    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537770    8.194464   12.296468    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.119001    5.737933   12.306985    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049561    8.191089   12.316172    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.640616    5.750079   12.327217    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.036475    6.545139   14.621008    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.461846    9.021350   14.641659    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.548050    6.538970   14.628789    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958606    9.005048   14.626602    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.678219   -0.024784   17.105822    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.952569    7.372160   16.933106    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.851027    0.001467   16.967792    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.104430    7.359132   16.967798    ( 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 17:55:46  -182.253683  -2.53
iter:   2 17:59:05  -184.381968  -2.67  -2.45
iter:   3 18:02:22  -181.965191  -2.94  -2.14
iter:   4 18:05:42  -181.751318  -3.88  -2.67
iter:   5 18:09:04  -181.744436c -4.35  -3.11
iter:   6 18:12:29  -181.739225c -4.80  -3.17
iter:   7 18:15:53  -181.737839c -4.83  -3.29
iter:   8 18:19:08  -181.735166c -5.10  -3.40
iter:   9 18:22:28  -181.735411c -5.54  -3.53
iter:  10 18:25:51  -181.735004c -5.61  -3.60
iter:  11 18:29:12  -181.734824c -5.49  -3.59
iter:  12 18:32:31  -181.734116c -6.06  -3.84
iter:  13 18:35:49  -181.734187c -6.24  -3.92
iter:  14 18:39:09  -181.733896c -6.39  -4.04c
iter:  15 18:42:28  -181.734036c -6.58  -4.15c
iter:  16 18:45:46  -181.733779c -6.76  -4.17c
iter:  17 18:49:04  -181.733821c -6.96  -4.33c
iter:  18 18:52:30  -181.733755c -7.19  -4.41c
iter:  19 18:55:55  -181.733795c -7.49c -4.53c

Converged after 19 iterations.

Dipole moment: (-29.288075, -1.853201, 0.064211) |e|*Ang

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

Kinetic:       -330.484173
Potential:      +59.052092
External:        +0.000000
XC:             +95.921823
Entropy (-ST):   -3.500694
Local:           -4.473190
--------------------------
Free energy:   -183.484142
Extrapolated:  -181.733795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51450    1.44023
  0   470     -0.49216    1.34595
  0   471     -0.47579    1.27194
  0   472     -0.46055    1.20004

  1   469     -0.45904    1.19280
  1   470     -0.43264    1.06312
  1   471     -0.42749    1.03746
  1   472     -0.41355    0.96779


Fermi level: -0.42000

No gap

Forces in eV/Ang:
  0 Pd    0.00309   -0.02373   -0.00791
  1 Pd   -0.01415    0.00237   -0.01090
  2 Pd   -0.00662   -0.03554   -0.02477
  3 Pd    0.01519    0.00611    0.00508
  4 Pd    0.01728    0.03594    0.04664
  5 Pd   -0.03637    0.01391    0.04648
  6 Pd    0.00484   -0.01298    0.05163
  7 Pd   -0.02935    0.01155    0.05024
  8 Pd   -0.00568   -0.00272    0.08517
  9 Pd   -0.04214    0.04206    0.02335
 10 Pd   -0.00994   -0.03854    0.07410
 11 Au    0.03948    0.02186    0.03863
 12 Pd    0.02821   -0.01345    0.01797
 13 Pd    0.00885   -0.03916    0.03613
 14 Au   -0.01675   -0.01363    0.02070
 15 Pd   -0.01258    0.02386   -0.01658
 16 Au   -0.00879   -0.00033   -0.03083
 17 Pd    0.01471    0.02748    0.01597
 18 Au    0.01775   -0.02249   -0.03091
 19 Pd   -0.05483   -0.01028   -0.02509
 20 Pd    0.00893    0.00266   -0.01185
 21 Pd    0.01423   -0.00724   -0.01355
 22 Pd    0.00311    0.02803    0.00731
 23 Pd   -0.03218    0.03952   -0.03485
 24 Au   -0.00561   -0.04851   -0.03691
 25 Pd    0.01400    0.02022   -0.06539
 26 Pd   -0.03137   -0.00811   -0.03989
 27 Pd   -0.00800   -0.00241   -0.00338
 28 Pd    0.00063    0.02402   -0.01919
 29 Pd   -0.02181    0.02789    0.00374
 30 Pd   -0.00581    0.01926    0.01302
 31 Pd   -0.00702   -0.02354   -0.02670
 32 Pd    0.02718    0.02155    0.01941
 33 Pd    0.01030   -0.01834   -0.00270
 34 Pd   -0.02597    0.03303    0.02248
 35 Pd   -0.02514   -0.04172    0.01310
 36 Pd    0.03336    0.03695    0.04764
 37 Au   -0.01100    0.02193   -0.03646
 38 Pd    0.03103   -0.01167    0.01546
 39 Pd    0.03208   -0.02290    0.02132
 40 Pd    0.01277    0.01158   -0.03902
 41 Au   -0.02403    0.02745    0.02682
 42 Pd   -0.03947   -0.00612    0.01110
 43 Pd   -0.01879   -0.00949    0.00817
 44 Au    0.02145   -0.00147    0.04372
 45 Pd    0.02750   -0.03901   -0.02521
 46 Pd    0.03298   -0.01958    0.00570
 47 Pd    0.00217    0.01411    0.00453
 48 Au   -0.02062    0.00067   -0.05849
 49 Au    0.00462    0.00212   -0.05754
 50 Pd    0.00707   -0.00756   -0.04515
 51 Pd    0.05362    0.02945   -0.03087
 52 Pd   -0.02446   -0.04861   -0.02798
 53 Pd   -0.01504    0.00779   -0.01737
 54 Pd    0.00901   -0.00392   -0.08522
 55 Pd   -0.02580   -0.03275   -0.05656
 56 Au    0.00575    0.03431   -0.02091
 57 Au    0.00561   -0.02740   -0.01851
 58 Pd    0.02280    0.02444    0.02373
 59 Au    0.01145   -0.02222    0.06504
 60 Pd   -0.01921    0.01574    0.01001
 61 Pd    0.03575   -0.02659   -0.00863
 62 Pd    0.01506    0.01045    0.00653

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704037    0.034076   10.014614    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133470    2.444035   10.003807    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550260    0.032629   10.011375    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955468    2.451916   10.028177    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355607    3.276963   12.340459    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962257    0.816969   12.326024    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545520    3.277361   12.324893    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132003    0.824279   12.307982    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.565073    1.656467   14.610795    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951579    4.096252   14.668410    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362261    1.644413   14.624219    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.746193    4.124364   14.746285    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.273941    4.924734   16.945820    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.838538    2.403013   16.949215    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.996334    2.467438   17.018289    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.554223    4.885846   10.029696    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.936521    7.364132    9.885259    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379048    4.873593   10.021541    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.794758    7.374164    9.888995    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.231563    8.193415   12.292868    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780209    5.752437   12.338877    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.368783    8.182744   12.291621    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.967639    5.727583   12.320370    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.367637    6.530764   14.670619    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.798376    8.993612   14.635047    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.225879    6.546521   14.612538    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.634349    9.013044   14.616977    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371331   -0.012717   16.957025    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.632000    7.371018   16.918810    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.560317   -0.017421   16.956173    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.814552    7.338079   16.927841    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.385080    0.029573   10.023393    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.779674    2.459666    9.992092    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.844990    0.024085   10.001807    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289061    2.430219    9.980239    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.724923    3.290549   12.295608    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283144    0.802437   12.307964    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.211476    3.279526   12.308553    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.781781    0.815789   12.308281    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204427    1.646811   14.621091    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.632150    4.113964   14.625384    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.690148    1.652089   14.646775    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125651    4.091706   14.615757    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.519865    4.932468   16.937422    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.121962    2.478949   17.087783    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.698396    4.936068   16.930979    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.254909    2.478887   16.969875    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.199945    4.895162    9.996467    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.648869    7.390754    9.879937    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.710033    4.893038    9.877782    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.124317    7.388392   10.011857    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.545295    8.196033   12.289485    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.114135    5.733166   12.297977    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046517    8.190473   12.311331    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.643246    5.751718   12.307072    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.035892    6.542513   14.611456    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.463469    9.023502   14.640528    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.545738    6.538379   14.623213    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964860    9.009790   14.632811    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.679973   -0.026912   17.134808    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.948114    7.374351   16.932033    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.854020   -0.003608   16.969144    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.103609    7.359154   16.969670    ( 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 19:00:44  -182.080598  -2.69
iter:   2 19:04:08  -183.176061  -2.92  -2.55
iter:   3 19:07:32  -181.951671  -3.16  -2.26
iter:   4 19:10:58  -181.763773  -4.11  -2.67
iter:   5 19:14:24  -181.760630c -4.60  -3.20
iter:   6 19:17:45  -181.755829c -4.92  -3.26
iter:   7 19:21:13  -181.753718c -4.88  -3.38
iter:   8 19:24:33  -181.753343c -5.48  -3.55
iter:   9 19:27:56  -181.752987c -5.61  -3.59
iter:  10 19:31:19  -181.752717c -5.64  -3.79
iter:  11 19:34:45  -181.753048c -6.06  -3.86
iter:  12 19:38:13  -181.752632c -6.46  -3.92
iter:  13 19:41:39  -181.752484c -6.57  -4.07c
iter:  14 19:45:02  -181.752310c -6.35  -4.16c
iter:  15 19:48:25  -181.752347c -6.87  -4.37c
iter:  16 19:51:55  -181.752222c -7.04  -4.45c
iter:  17 19:55:24  -181.752332c -7.39  -4.54c
iter:  18 19:58:54  -181.752270c -7.60c -4.52c

Converged after 18 iterations.

Dipole moment: (-28.939986, -1.341765, 0.063933) |e|*Ang

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

Kinetic:       -333.333426
Potential:      +61.348366
External:        +0.000000
XC:             +96.456349
Entropy (-ST):   -3.492768
Local:           -4.477176
--------------------------
Free energy:   -183.498654
Extrapolated:  -181.752270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51749    1.44207
  0   470     -0.49440    1.34463
  0   471     -0.47738    1.26755
  0   472     -0.46235    1.19649

  1   469     -0.46061    1.18810
  1   470     -0.43490    1.06177
  1   471     -0.43019    1.03826
  1   472     -0.41596    0.96714


Fermi level: -0.42253

No gap

Forces in eV/Ang:
  0 Pd   -0.00098   -0.01491    0.00053
  1 Pd   -0.01108   -0.00333    0.02200
  2 Pd   -0.02303   -0.01676   -0.00795
  3 Pd    0.01742    0.01028    0.03756
  4 Pd   -0.00862    0.00821    0.03378
  5 Pd   -0.02523    0.03068    0.02488
  6 Pd    0.00355   -0.01363    0.02963
  7 Pd   -0.01157    0.01750    0.01969
  8 Pd   -0.00525   -0.01673    0.04782
  9 Pd    0.01948    0.02669   -0.00081
 10 Pd    0.00342    0.00099    0.05014
 11 Au    0.00776    0.00924    0.01167
 12 Pd    0.00615   -0.00966   -0.00812
 13 Pd   -0.00607    0.00042    0.02826
 14 Au   -0.01065   -0.00372    0.01653
 15 Pd   -0.01208    0.02212   -0.02143
 16 Au    0.00498    0.00148    0.00871
 17 Pd    0.00076    0.03770    0.01027
 18 Au   -0.00212   -0.02220   -0.00932
 19 Pd   -0.03990    0.00758    0.00576
 20 Pd    0.00874   -0.00920   -0.00902
 21 Pd    0.00974    0.02724    0.01329
 22 Pd   -0.01975   -0.00503    0.00151
 23 Pd   -0.00082    0.01034   -0.04934
 24 Au    0.03313   -0.05174   -0.04300
 25 Pd    0.00710    0.01171   -0.02104
 26 Pd   -0.03010   -0.01800   -0.02302
 27 Pd   -0.00226   -0.00955   -0.00520
 28 Pd    0.00603    0.00880   -0.03313
 29 Pd   -0.01507    0.00252    0.01435
 30 Pd   -0.00615    0.02559    0.00304
 31 Pd   -0.00498   -0.02590   -0.01111
 32 Pd    0.01620    0.00170    0.03812
 33 Pd    0.02605   -0.01758    0.00993
 34 Pd   -0.01510    0.02508    0.02858
 35 Pd   -0.02102   -0.04217    0.02769
 36 Pd    0.02733    0.03083    0.02510
 37 Au    0.00069   -0.00004   -0.01735
 38 Pd    0.00642   -0.00075   -0.00012
 39 Pd    0.01903   -0.00573    0.04256
 40 Pd    0.01156    0.01592   -0.01887
 41 Au   -0.01892    0.03734   -0.00921
 42 Pd   -0.03255    0.01752   -0.00527
 43 Pd   -0.00387   -0.00695    0.01884
 44 Au    0.01747    0.00596    0.02590
 45 Pd    0.01089   -0.02699   -0.02255
 46 Pd    0.02483   -0.02290    0.01150
 47 Pd    0.00739    0.01899   -0.03221
 48 Au   -0.00092   -0.00022   -0.02594
 49 Au    0.00911    0.00081   -0.02055
 50 Pd   -0.00318   -0.01017   -0.04841
 51 Pd    0.01580    0.01932    0.00131
 52 Pd    0.00463   -0.02944   -0.00206
 53 Pd    0.00563    0.01375   -0.02387
 54 Pd   -0.00122   -0.00931   -0.03653
 55 Pd   -0.02154   -0.01756   -0.03760
 56 Au    0.00270   -0.00371   -0.02445
 57 Au   -0.02087   -0.00196   -0.00788
 58 Pd   -0.01751   -0.00600   -0.00602
 59 Au    0.01340   -0.02673    0.01395
 60 Pd   -0.00817    0.00347    0.01619
 61 Pd    0.03351   -0.01373   -0.00762
 62 Pd    0.01122    0.00908   -0.02565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704113    0.031862   10.014977    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132501    2.443489   10.005660    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548178    0.030340   10.010039    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958020    2.452828   10.035293    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.356048    3.279787   12.350863    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958316    0.820717   12.331180    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546622    3.275822   12.331538    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129927    0.826478   12.314093    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562542    1.655575   14.623548    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951441    4.099684   14.673588    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361673    1.644739   14.633936    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.746141    4.126687   14.755723    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.280983    4.924191   16.946811    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.841116    2.396228   16.955413    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.996095    2.467023   17.026046    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.553096    4.887377   10.028941    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.937240    7.363637    9.876775    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379884    4.877598   10.025668    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.794432    7.370926    9.879027    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225342    8.192859   12.285926    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781179    5.752536   12.338165    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370386    8.183705   12.287537    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965561    5.729495   12.319447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365472    6.533304   14.665849    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.798906    8.988902   14.632103    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.227146    6.547998   14.605124    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.629461    9.010896   14.611707    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370260   -0.015343   16.956812    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633194    7.373319   16.911062    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.557167   -0.015542   16.957101    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.814891    7.339399   16.926919    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.384045    0.027475   10.022614    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.781436    2.460823    9.996926    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.847628    0.023053   10.002204    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286647    2.433390    9.982734    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.721688    3.286113   12.295599    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.287598    0.807564   12.313025    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.209185    3.281917   12.308173    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.782816    0.816242   12.309304    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.206848    1.647575   14.624845    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.632190    4.115885   14.619107    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.689912    1.655198   14.655343    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.120264    4.091121   14.616503    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.516892    4.931974   16.939797    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.124297    2.478127   17.100638    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.701503    4.932362   16.925495    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.259762    2.475631   16.972841    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.201161    4.898029    9.992682    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.648854    7.390880    9.865742    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.710708    4.892646    9.863930    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.123383    7.387251   10.004874    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549817    8.198143   12.286932    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112824    5.728292   12.293112    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046082    8.191561   12.305494    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.644277    5.751474   12.292329    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.034201    6.540275   14.602863    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.464782    9.022086   14.637323    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.540507    6.539676   14.619375    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965477    9.010900   14.635094    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.683017   -0.030436   17.150373    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.945005    7.375452   16.933341    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859123   -0.007648   16.969195    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.104087    7.360122   16.966491    ( 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 20:03:43  -181.869414  -2.97
iter:   2 20:07:02  -181.862866  -3.50  -2.80
iter:   3 20:10:23  -181.925932c -3.81  -2.81
iter:   4 20:13:43  -181.768089c -4.28  -2.70
iter:   5 20:17:05  -181.764629c -4.99  -3.29
iter:   6 20:20:24  -181.762772c -5.06  -3.44
iter:   7 20:23:39  -181.762341c -5.31  -3.56
iter:   8 20:26:53  -181.762026c -5.78  -3.68
iter:   9 20:30:09  -181.764026c -5.78  -3.75
iter:  10 20:33:31  -181.762081c -5.87  -3.63
iter:  11 20:36:49  -181.761903c -6.04  -3.80
iter:  12 20:40:06  -181.761766c -6.46  -4.02c
iter:  13 20:43:24  -181.761805c -6.82  -4.11c
iter:  14 20:46:42  -181.761702c -6.97  -4.16c
iter:  15 20:49:59  -181.761982c -6.72  -4.24c
iter:  16 20:53:14  -181.761620c -6.85  -4.13c
iter:  17 20:56:31  -181.761639c -7.18  -4.27c
iter:  18 20:59:48  -181.761606c -7.41c -4.52c

Converged after 18 iterations.

Dipole moment: (-28.167365, -0.378332, 0.064571) |e|*Ang

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

Kinetic:       -335.388736
Potential:      +63.097140
External:        +0.000000
XC:             +96.767086
Entropy (-ST):   -3.488514
Local:           -4.492840
--------------------------
Free energy:   -183.505863
Extrapolated:  -181.761606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51897    1.44382
  0   470     -0.49550    1.34490
  0   471     -0.47840    1.26746
  0   472     -0.46374    1.19820

  1   469     -0.46096    1.18478
  1   470     -0.43552    1.05965
  1   471     -0.43159    1.04009
  1   472     -0.41690    0.96664


Fermi level: -0.42357

No gap

Forces in eV/Ang:
  0 Pd   -0.00368   -0.00254    0.00401
  1 Pd    0.00015   -0.00071    0.03217
  2 Pd   -0.01788   -0.00138    0.00687
  3 Pd    0.01225    0.00908    0.04097
  4 Pd   -0.00790   -0.00042    0.02275
  5 Pd   -0.00497    0.01242    0.01653
  6 Pd   -0.00852   -0.00300    0.01970
  7 Pd    0.00308    0.01577    0.00699
  8 Pd   -0.00295   -0.00133    0.02855
  9 Pd    0.00599    0.01858    0.01173
 10 Pd    0.00849   -0.00584    0.02734
 11 Au    0.00967    0.00233    0.00305
 12 Pd    0.00514   -0.00011   -0.01804
 13 Pd   -0.00116    0.01188    0.02063
 14 Au    0.00100    0.00396    0.00643
 15 Pd   -0.00509    0.00411   -0.01367
 16 Au   -0.00301    0.00559    0.03425
 17 Pd   -0.00749    0.01257    0.00839
 18 Au   -0.00374   -0.00379    0.00849
 19 Pd    0.00148    0.00594   -0.02270
 20 Pd   -0.00228   -0.00722   -0.01382
 21 Pd   -0.00768    0.02148    0.00252
 22 Pd   -0.01948   -0.00450   -0.00465
 23 Pd   -0.00800    0.00306   -0.03246
 24 Au   -0.00082   -0.00704   -0.01127
 25 Pd    0.00288   -0.01895   -0.00543
 26 Pd    0.00973   -0.00232   -0.02301
 27 Pd    0.00389   -0.01438   -0.01344
 28 Pd    0.00592   -0.00887   -0.02850
 29 Pd   -0.00410   -0.01637    0.01531
 30 Pd   -0.00000    0.01019   -0.00969
 31 Pd   -0.00260   -0.00629    0.00369
 32 Pd   -0.00468   -0.00579    0.03317
 33 Pd    0.02127   -0.01146    0.01944
 34 Pd   -0.00229    0.00642    0.01612
 35 Pd   -0.00270   -0.00677    0.00644
 36 Pd    0.00259    0.00788    0.01286
 37 Au   -0.00744   -0.00734    0.00694
 38 Pd   -0.00595    0.00263    0.00810
 39 Pd   -0.00295    0.00254    0.03222
 40 Pd   -0.01385    0.01556   -0.00329
 41 Au    0.00070   -0.00948   -0.00435
 42 Pd    0.00737    0.01273   -0.00402
 43 Pd    0.00660    0.00269    0.00213
 44 Au    0.00673    0.00631    0.00855
 45 Pd   -0.00295   -0.00669   -0.01228
 46 Pd    0.01294   -0.01372    0.01703
 47 Pd    0.00204    0.00727   -0.03991
 48 Au   -0.00126    0.00978    0.00918
 49 Au    0.01597   -0.00937    0.01436
 50 Pd    0.00834   -0.00391   -0.02315
 51 Pd   -0.00059    0.01134   -0.02195
 52 Pd   -0.00114   -0.01266   -0.02125
 53 Pd   -0.00311    0.00782   -0.03316
 54 Pd    0.00503    0.00629   -0.02619
 55 Pd   -0.02775   -0.00088   -0.04369
 56 Au   -0.02981    0.02160   -0.02165
 57 Au    0.01017   -0.02376    0.01017
 58 Pd    0.00587   -0.00380   -0.00794
 59 Au    0.01171   -0.02326   -0.02951
 60 Pd    0.00440   -0.01060   -0.00403
 61 Pd    0.01818   -0.00528   -0.00563
 62 Pd   -0.00326    0.00092   -0.02415

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703686    0.029705   10.015592    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132096    2.443207   10.011030    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544539    0.028422   10.009931    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961468    2.454648   10.046063    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355899    3.282057   12.362202    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955090    0.824600   12.337457    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546174    3.274646   12.339382    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128774    0.829963   12.320387    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.559877    1.655122   14.637765    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951137    4.104735   14.679954    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362428    1.643708   14.644881    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.747528    4.128614   14.763409    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.287441    4.923995   16.945646    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.843232    2.392219   16.963151    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.996148    2.467308   17.032879    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.551685    4.888658   10.026805    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.937291    7.364084    9.874726    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379509    4.881793   10.030097    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.793693    7.368396    9.872468    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.221277    8.192913   12.276386    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.781457    5.751833   12.335552    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.370526    8.186637   12.283904    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961462    5.730919   12.317969    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.362239    6.535905   14.658354    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.798103    8.985623   14.629023    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.228113    6.546446   14.598276    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.627492    9.009500   14.604332    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.370011   -0.019391   16.954753    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.634944    7.373725   16.901466    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.554220   -0.016241   16.959650    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.815295    7.341268   16.924703    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.382817    0.025469   10.022677    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.781796    2.461028   10.004789    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.852253    0.020845   10.004959    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.284581    2.436498    9.986360    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.718835    3.282584   12.295983    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.290951    0.812480   12.319082    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.206062    3.283018   12.309484    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.782702    0.817003   12.311892    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.208032    1.648496   14.631300    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.629974    4.118762   14.613540    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.690373    1.655147   14.662247    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117800    4.091700   14.617003    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.515498    4.932022   16.941520    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.126785    2.478037   17.111579    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.703548    4.928911   16.919777    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.265361    2.471375   16.977542    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.202365    4.900969    9.984667    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.648569    7.392382    9.856177    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.713315    4.891067    9.855233    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.123974    7.385922    9.997020    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.553054    8.200877   12.281287    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.111259    5.723305   12.285556    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045046    8.193137   12.296061    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.645976    5.752459   12.276331    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.029479    6.538767   14.589949    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.461474    9.024814   14.631914    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.538523    6.536997   14.617663    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.967659    9.011833   14.636281    ( 0.0000,  0.0000,  0.0000)
  59 Au     3.687021   -0.035949   17.158229    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.943362    7.374709   16.933350    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865238   -0.011549   16.968484    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.103620    7.360833   16.961105    ( 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 21:04:39  -181.836758  -2.91
iter:   2 21:08:06  -181.850359  -3.60  -2.88
iter:   3 21:11:27  -181.870266c -3.90  -2.83
iter:   4 21:14:47  -181.771723c -4.39  -2.79
iter:   5 21:18:08  -181.769033c -4.93  -3.33
iter:   6 21:21:29  -181.767616c -5.02  -3.45
iter:   7 21:24:51  -181.767150c -5.28  -3.57
iter:   8 21:28:12  -181.766934c -5.70  -3.69
iter:   9 21:31:31  -181.769320c -5.70  -3.77
iter:  10 21:34:48  -181.766772c -5.80  -3.60
iter:  11 21:38:05  -181.766673c -6.01  -3.83
iter:  12 21:41:31  -181.766644c -6.43  -4.03c
iter:  13 21:44:54  -181.766601c -6.72  -4.12c
iter:  14 21:48:17  -181.766607c -6.87  -4.17c
iter:  15 21:51:42  -181.766832c -6.71  -4.24c
iter:  16 21:55:05  -181.766478c -6.87  -4.14c
iter:  17 21:58:28  -181.766513c -7.15  -4.27c
iter:  18 22:01:50  -181.766508c -7.30  -4.48c
iter:  19 22:05:14  -181.766472c -7.56c -4.57c

Converged after 19 iterations.

Dipole moment: (-26.227568, 1.090417, 0.064096) |e|*Ang

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

Kinetic:       -335.551527
Potential:      +63.198222
External:        +0.000000
XC:             +96.826563
Entropy (-ST):   -3.484550
Local:           -4.497454
--------------------------
Free energy:   -183.508747
Extrapolated:  -181.766472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51963    1.44543
  0   470     -0.49604    1.34612
  0   471     -0.47861    1.26726
  0   472     -0.46478    1.20195

  1   469     -0.46108    1.18411
  1   470     -0.43577    1.05961
  1   471     -0.43230    1.04232
  1   472     -0.41685    0.96510


Fermi level: -0.42383

No gap

Forces in eV/Ang:
  0 Pd   -0.00154    0.01961    0.01109
  1 Pd    0.01007   -0.00445    0.03164
  2 Pd   -0.00646    0.02264    0.01541
  3 Pd   -0.00308    0.00192    0.03605
  4 Pd   -0.01284   -0.00147    0.01352
  5 Pd    0.00572    0.00034    0.00890
  6 Pd   -0.00819    0.00809    0.01237
  7 Pd    0.01890    0.00217   -0.00565
  8 Pd    0.01390    0.00732   -0.00344
  9 Pd    0.01622   -0.02081    0.00797
 10 Pd   -0.00792    0.02135    0.00128
 11 Au   -0.01365   -0.00525   -0.00345
 12 Pd   -0.00296   -0.00194   -0.01604
 13 Pd    0.00498    0.01830    0.01303
 14 Au    0.01196   -0.00013    0.00804
 15 Pd    0.00905   -0.01300   -0.00979
 16 Au   -0.00068   -0.00256    0.02438
 17 Pd   -0.00689   -0.01125    0.00624
 18 Au   -0.00579    0.00583    0.00778
 19 Pd    0.01873    0.00713    0.00412
 20 Pd   -0.00760   -0.00360   -0.01177
 21 Pd   -0.00727    0.01133    0.00819
 22 Pd   -0.00981   -0.01428   -0.00363
 23 Pd    0.01470   -0.00722   -0.01628
 24 Au    0.01829    0.00537   -0.00248
 25 Pd   -0.01564   -0.00927   -0.00876
 26 Pd    0.00046    0.00587   -0.00630
 27 Pd    0.00339   -0.00500   -0.00666
 28 Pd    0.00275   -0.01577   -0.02437
 29 Pd    0.01921   -0.02493    0.00868
 30 Pd    0.00438   -0.01299   -0.02259
 31 Pd    0.00329    0.01499    0.00819
 32 Pd   -0.01300   -0.00564    0.02482
 33 Pd    0.00281    0.00982    0.01698
 34 Pd    0.00491   -0.00928    0.00964
 35 Pd    0.00168    0.02218    0.01437
 36 Pd   -0.02132   -0.00748   -0.00297
 37 Au    0.00116    0.00524    0.00726
 38 Pd   -0.01195    0.01080    0.00419
 39 Pd   -0.00638    0.00887    0.02315
 40 Pd   -0.00067   -0.01072    0.00951
 41 Au    0.00364    0.00352    0.00121
 42 Pd    0.00998    0.00124   -0.00478
 43 Pd    0.01077    0.00648    0.00629
 44 Au   -0.00397    0.00052   -0.00163
 45 Pd   -0.00625    0.01122   -0.01282
 46 Pd   -0.00134   -0.00201    0.01101
 47 Pd   -0.00217   -0.01326   -0.02510
 48 Au    0.00372    0.00249    0.00256
 49 Au    0.00165   -0.00617    0.01561
 50 Pd    0.00635    0.00073   -0.01514
 51 Pd   -0.02787   -0.00511    0.01571
 52 Pd    0.00583    0.01515    0.00015
 53 Pd    0.00261    0.00073   -0.01959
 54 Pd   -0.01355   -0.00393    0.00415
 55 Pd    0.00539    0.01110   -0.02960
 56 Au    0.00535   -0.02190   -0.00862
 57 Au   -0.01630    0.02505   -0.00326
 58 Pd   -0.02484   -0.01654   -0.01713
 59 Au    0.00413   -0.00616   -0.03709
 60 Pd    0.01478   -0.02147   -0.01429
 61 Pd   -0.00760    0.00276   -0.00758
 62 Pd   -0.00657   -0.00624   -0.03857

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    68.513    68.513   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    385.312   385.312   1.2% |
Hamiltonian:                                48.037     0.201   0.0% |
 Atomic:                                    11.704    10.026   0.0% |
  XC Correction:                             1.678     1.678   0.0% |
 Calculate atomic Hamiltonians:             27.570    27.570   0.1% |
 Communicate:                                0.122     0.122   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.121     0.121   0.0% |
 XC 3D grid:                                 8.318     8.318   0.0% |
LCAO initialization:                       309.071     0.412   0.0% |
 LCAO eigensolver:                          11.236     0.003   0.0% |
  Calculate projections:                     0.170     0.170   0.0% |
  DenseAtomicCorrection:                     0.162     0.162   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.308     1.308   0.0% |
  Potential matrix:                          9.502     9.502   0.0% |
  Sum over cells:                            0.075     0.075   0.0% |
 LCAO to grid:                             294.439   294.439   0.9% |
 Set positions (LCAO WFS):                   2.984     0.753   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.618     1.618   0.0% |
  ST tci:                                    0.499     0.499   0.0% |
  mktci:                                     0.110     0.110   0.0% |
PWDescriptor:                                1.087     1.087   0.0% |
Redistribute:                                0.101     0.101   0.0% |
SCF-cycle:                               32270.436  1228.379   3.7% ||
 Davidson:                               27852.369  5950.594  17.9% |------|
  Apply H:                                2057.668  2015.980   6.1% |-|
   HMM T:                                   41.688    41.688   0.1% |
  Subspace diag:                          4459.329     0.058   0.0% |
   calc_h_matrix:                         2986.992   867.159   2.6% ||
    Apply H:                              2119.833  2073.427   6.2% |-|
     HMM T:                                 46.406    46.406   0.1% |
   diagonalize:                             74.850    74.850   0.2% |
   rotate_psi:                            1397.429  1397.429   4.2% |-|
  calc. matrices:                         9715.432  5550.196  16.7% |------|
   Apply H:                               4165.236  4079.930  12.3% |----|
    HMM T:                                  85.307    85.307   0.3% |
  diagonalize:                            2715.095  2715.095   8.2% |--|
  rotate_psi:                             2954.250  2954.250   8.9% |---|
 Density:                                 1971.755     0.012   0.0% |
  Atomic density matrices:                   4.531     4.531   0.0% |
  Mix:                                     743.102   743.102   2.2% ||
  Multipole moments:                         0.241     0.241   0.0% |
  Pseudo density:                         1223.868  1223.858   3.7% ||
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                             1103.851     4.372   0.0% |
  Atomic:                                  253.266   214.066   0.6% |
   XC Correction:                           39.200    39.200   0.1% |
  Calculate atomic Hamiltonians:           649.322   649.322   2.0% ||
  Communicate:                               2.390     2.390   0.0% |
  Poisson:                                   2.670     2.670   0.0% |
  XC 3D grid:                              191.832   191.832   0.6% |
 Orthonormalize:                           114.082     0.004   0.0% |
  calc_s_matrix:                            19.436    19.436   0.1% |
  inverse-cholesky:                          1.756     1.756   0.0% |
  projections:                              61.328    61.328   0.2% |
  rotate_psi_s:                             31.557    31.557   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     133.748   133.748   0.4% |
-------------------------------------------------------------------
Total:                                             33216.306 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 22:06:13 2023
