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

User:   lacmarco@node037.cluster
Date:   Mon Mar 27 17:41:33 2023
Arch:   x86_64
Pid:    88621
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: -13714996.335761

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.82 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Au     Au    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    AAu    APd    Pd     Pd                 
                          Pd     Au     Pd     Pd           
               Pd    PPd    APd    PPd    Pd                
                                                            
                Pd    PPd    PPd    AAu    Pd               
           Au    PAu    APd    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 Au     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 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 17:49:06  -239.101698
iter:   2 17:51:36  -222.069031  -1.32  -1.20
iter:   3 17:54:05  -208.979455  -1.30  -1.27
iter:   4 17:56:35  -220.493897  -0.71  -1.36
iter:   5 17:59:05  -195.387709  -1.34  -1.51
iter:   6 18:01:39  -188.701487  -2.02  -1.77
iter:   7 18:04:13  -187.050038  -2.40  -1.83
iter:   8 18:06:46  -187.861948  -2.05  -1.89
iter:   9 18:09:20  -185.334771  -2.46  -1.94
iter:  10 18:11:54  -185.099484  -2.84  -2.07
iter:  11 18:14:34  -184.939357c -2.90  -2.15
iter:  12 18:17:18  -184.781681c -3.25  -2.22
iter:  13 18:20:00  -184.680537c -3.14  -2.32
iter:  14 18:22:44  -184.676784c -3.30  -2.41
iter:  15 18:25:28  -184.613335c -3.68  -2.53
iter:  16 18:28:12  -184.554742c -3.90  -2.59
iter:  17 18:30:56  -184.547527c -4.20  -2.75
iter:  18 18:33:39  -184.541501c -3.92  -2.80
iter:  19 18:36:22  -184.520257c -4.54  -2.90
iter:  20 18:39:05  -184.514856c -4.69  -3.07
iter:  21 18:41:47  -184.525224c -4.81  -3.16
iter:  22 18:44:29  -184.509645c -4.69  -3.08
iter:  23 18:47:11  -184.509133c -5.02  -3.37
iter:  24 18:49:55  -184.508081c -5.45  -3.47
iter:  25 18:52:38  -184.508667c -5.67  -3.55
iter:  26 18:55:21  -184.507808c -6.05  -3.55
iter:  27 18:58:05  -184.508092c -5.91  -3.64
iter:  28 19:00:49  -184.507851c -6.38  -3.67
iter:  29 19:03:33  -184.508129c -6.26  -3.71
iter:  30 19:06:17  -184.508138c -6.39  -3.79
iter:  31 19:09:00  -184.508311c -6.24  -3.81
iter:  32 19:11:41  -184.508340c -6.54  -3.92
iter:  33 19:14:23  -184.508380c -6.60  -4.01c
iter:  34 19:17:06  -184.508241c -6.78  -4.09c
iter:  35 19:19:48  -184.508164c -6.85  -4.16c
iter:  36 19:22:29  -184.508148c -7.26  -4.39c
iter:  37 19:25:08  -184.508089c -7.46c -4.39c

Converged after 37 iterations.

Dipole moment: (-30.923458, -2.351176, -0.006360) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -301.058970
Potential:      +30.320020
External:        +0.000000
XC:             +92.486861
Entropy (-ST):   -3.538591
Local:           -4.486705
--------------------------
Free energy:   -186.277384
Extrapolated:  -184.508089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44957    1.44868
  0   478     -0.42847    1.36058
  0   479     -0.42461    1.34368
  0   480     -0.41302    1.29163

  1   477     -0.38553    1.16145
  1   478     -0.36173    1.04383
  1   479     -0.35566    1.01354
  1   480     -0.33660    0.91839


Fermi level: -0.35296

No gap

Forces in eV/Ang:
  0 Pd   -0.06876    0.11756   -0.31939
  1 Pd   -0.06854   -0.02844   -0.07188
  2 Pd    0.16386    0.08525   -0.05180
  3 Pd    0.11213   -0.13240    0.06137
  4 Pd    0.02363   -0.22467   -0.08546
  5 Pd    0.18109   -0.02553    0.05847
  6 Pd   -0.02086   -0.23909   -0.12842
  7 Au    0.34595    0.22060    0.00294
  8 Pd    0.08754   -0.18149   -0.05874
  9 Au    0.54144   -0.44231   -0.01411
 10 Pd    0.07770   -0.16007   -0.07336
 11 Pd    0.10549    0.04433    0.11280
 12 Pd   -0.13622   -0.00744   -0.10811
 13 Pd   -0.00012    0.00819   -0.10899
 14 Pd    0.20909    0.02828    0.07932
 15 Pd    0.15651   -0.08724    0.09552
 16 Au   -0.11781   -0.07095   -0.59441
 17 Pd   -0.15038    0.14899   -0.23065
 18 Pd    0.13473   -0.16855   -0.10969
 19 Au    0.13274   -0.08522   -0.64785
 20 Pd    0.39748   -0.09855    0.24401
 21 Pd    0.22782   -0.12851    0.21884
 22 Au   -0.02491   -0.09104    0.18497
 23 Au    0.14301   -0.04482   -0.17408
 24 Pd    0.36620    0.11564    0.24745
 25 Pd   -0.00805   -0.11290    0.10627
 26 Pd   -0.00569   -0.01330   -0.07924
 27 Pd    0.13155   -0.07612   -0.19842
 28 Pd    0.13403   -0.00130   -0.10955
 29 Pd    0.01157   -0.00480   -0.07730
 30 Au    0.00877    0.02249    0.40024
 31 Pd   -0.07668   -0.14317   -0.10395
 32 Pd    0.00511   -0.00237    0.12878
 33 Pd   -0.08944   -0.03744   -0.04440
 34 Pd   -0.08777   -0.05198   -0.06750
 35 Pd    0.05597    0.05497   -0.16478
 36 Pd    0.07532    0.25144   -0.08522
 37 Au   -0.23550    0.01088   -0.00826
 38 Au   -0.11078    0.20382   -0.01118
 39 Pd   -0.26159   -0.15448    0.06051
 40 Pd   -0.08374   -0.04807    0.25490
 41 Pd   -0.20262    0.02632   -0.05900
 42 Pd   -0.08308   -0.07284    0.23909
 43 Au   -0.38813   -0.38891   -0.43389
 44 Au    0.20717    0.00307    1.03439
 45 Pd   -0.06045   -0.20746    0.12441
 46 Au   -0.32221    0.07090    0.64975
 47 Pd   -0.10222   -0.12628   -0.08821
 48 Pd    0.06273   -0.02392   -0.03858
 49 Pd    0.14089    0.00450    0.10321
 50 Pd   -0.13368   -0.01227    0.07977
 51 Pd   -0.08248    0.15883    0.08628
 52 Pd   -0.38224    0.11300   -0.09540
 53 Pd   -0.39227    0.12512   -0.09802
 54 Pd   -0.00924    0.01896    0.02585
 55 Pd    0.08210    0.15714    0.08298
 56 Pd   -0.30096    0.30523   -0.24271
 57 Pd   -0.11548    0.12786   -0.05642
 58 Au   -0.10867    0.69026   -0.02691
 59 Pd   -0.01060    0.09915    0.28930
 60 Pd   -0.15166    0.00819   -0.12413
 61 Pd    0.15310    0.16515    0.06065
 62 Pd   -0.01097    0.01517   -0.10529
 63 Pd   -0.08351    0.29260    0.09308

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

Positions:
   0 Pd     3.695395    0.011756    9.968061    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114183    2.454528    9.992812    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556187    0.008525    9.994820    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969778    2.444132   10.006137    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379692    3.254030   12.308287    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.976674    0.816571   12.322679    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537714    3.252587   12.303991    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.155631    0.841184   12.317127    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548555    1.620099   14.627791    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.012709    4.051389   14.632255    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385099    1.622241   14.626329    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806642    4.100053   14.644945    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201237    4.914000   16.939686    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796082    2.458191   16.939599    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.398238    4.917572   16.958429    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974216    2.448649   16.960049    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.528020    4.907649    9.940559    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943527    7.387015    9.976935    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.390802    4.897889    9.989031    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.809368    7.363594    9.935215    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.254606    8.181385   12.341233    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.818876    5.721017   12.338716    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.374838    8.182136   12.335330    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.972866    5.729386   12.299424    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.413950    6.564556   14.658410    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795289    8.999074   14.644293    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214290    6.551662   14.625741    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646777    9.002752   14.613823    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390732   -0.000130   16.939543    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634780    7.371636   16.942768    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.540678    0.002249   16.990521    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788425    7.357800   16.940103    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377840   -0.000237   10.012878    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787150    2.453628    9.995560    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855966   -0.005198    9.993250    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289105    2.462869    9.983522    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709803    3.301640   12.308310    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.259957    0.820212   12.316007    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.203780    3.296878   12.315715    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.769935    0.803676   12.322884    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206484    1.633441   14.659155    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.613360    4.098252   14.627766    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693964    1.630964   14.657574    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.082223    4.056729   14.590276    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.560517    4.915051   17.053937    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114991    2.436626   16.962939    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.670051    4.921834   17.015472    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273286    2.444744   16.941676    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.221132    4.912352    9.996142    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647712    7.372566   10.010321    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688903    4.913517   10.007977    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.112788    7.387999   10.008628    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.501577    8.202541   12.307293    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.081809    5.746380   12.307030    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051463    8.193136   12.319418    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641832    5.749582   12.325130    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.022291    6.583515   14.609394    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459604    9.023150   14.628023    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.528934    6.622018   14.630974    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957505    9.020279   14.662595    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687106    0.000819   16.938085    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.973875    7.388631   16.956563    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863646    0.001517   16.939969    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112685    7.401376   16.959805    ( 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 19:29:03  -195.738110  -1.34
iter:   2 19:31:47  -188.632745  -1.67  -1.83
iter:   3 19:34:30  -185.778217  -2.40  -2.09
iter:   4 19:37:13  -185.567839  -2.90  -2.34
iter:   5 19:40:00  -186.090412  -3.00  -2.35
iter:   6 19:42:46  -184.988528  -2.91  -2.21
iter:   7 19:45:32  -184.918930  -3.61  -2.69
iter:   8 19:48:19  -184.901442c -3.83  -2.81
iter:   9 19:51:06  -184.894384c -4.36  -2.92
iter:  10 19:53:53  -184.890553c -4.63  -2.99
iter:  11 19:56:38  -184.922642c -4.53  -3.05
iter:  12 19:59:44  -184.885618c -4.61  -2.89
iter:  13 20:02:34  -184.881769c -4.70  -3.16
iter:  14 20:05:25  -184.881193c -5.26  -3.30
iter:  15 20:07:57  -184.881046c -5.46  -3.35
iter:  16 20:10:27  -184.881213c -5.56  -3.40
iter:  17 20:13:07  -184.886792c -5.31  -3.45
iter:  18 20:15:46  -184.880665c -5.49  -3.27
iter:  19 20:18:24  -184.879659c -5.80  -3.52
iter:  20 20:21:02  -184.879549c -5.72  -3.63
iter:  21 20:23:40  -184.879050c -5.72  -3.72
iter:  22 20:26:19  -184.878992c -5.95  -3.80
iter:  23 20:29:00  -184.878999c -6.28  -3.86
iter:  24 20:31:40  -184.878862c -6.69  -3.85
iter:  25 20:34:20  -184.878800c -6.84  -3.94
iter:  26 20:37:00  -184.878925c -6.49  -4.00c
iter:  27 20:39:41  -184.878856c -6.79  -4.09c
iter:  28 20:42:21  -184.878898c -7.14  -4.17c
iter:  29 20:45:01  -184.878944c -7.26  -4.23c
iter:  30 20:47:43  -184.878958c -7.21  -4.16c
iter:  31 20:50:19  -184.878911c -7.41c -4.23c

Converged after 31 iterations.

Dipole moment: (-29.442624, -3.303756, -0.009981) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -318.799712
Potential:      +45.449304
External:        +0.000000
XC:             +94.670662
Entropy (-ST):   -3.546843
Local:           -4.425743
--------------------------
Free energy:   -186.652332
Extrapolated:  -184.878911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45582    1.44626
  0   478     -0.43653    1.36582
  0   479     -0.42998    1.33713
  0   480     -0.41969    1.29076

  1   477     -0.39370    1.16782
  1   478     -0.37080    1.05486
  1   479     -0.36281    1.01498
  1   480     -0.34672    0.93462


Fermi level: -0.35981

No gap

Forces in eV/Ang:
  0 Pd    0.00199    0.01895   -0.05494
  1 Pd   -0.04713   -0.01695   -0.11168
  2 Pd    0.06622   -0.01280    0.00731
  3 Pd    0.03416   -0.05719    0.00627
  4 Pd    0.03773   -0.09339   -0.07765
  5 Pd    0.09826   -0.05185    0.01776
  6 Pd    0.11402    0.12496   -0.13894
  7 Au   -0.09182   -0.12982   -0.02814
  8 Pd    0.07152   -0.14554    0.12304
  9 Au   -0.15945    0.13940    0.10415
 10 Pd    0.08540   -0.14540   -0.00180
 11 Pd    0.09740   -0.03096    0.03853
 12 Pd   -0.06191    0.00187   -0.04419
 13 Pd   -0.02306    0.00688   -0.03792
 14 Pd    0.04880    0.00238    0.09831
 15 Pd    0.06666   -0.04620    0.06749
 16 Au   -0.04169   -0.01093   -0.26903
 17 Pd   -0.03478    0.06480   -0.08666
 18 Pd    0.06768   -0.05622   -0.04680
 19 Au    0.02561    0.02038   -0.20119
 20 Pd    0.01760   -0.01316   -0.02437
 21 Pd    0.05557    0.06893   -0.02046
 22 Au    0.08831    0.06281   -0.11887
 23 Au   -0.10459   -0.08397   -0.02830
 24 Pd    0.00043   -0.05379    0.06709
 25 Pd    0.08991    0.03414    0.06332
 26 Pd    0.03632    0.00599    0.02705
 27 Pd   -0.02715    0.05112    0.06385
 28 Pd    0.02636    0.01061   -0.07931
 29 Pd   -0.03839    0.04207   -0.07227
 30 Au    0.03123   -0.04932    0.18687
 31 Pd    0.03432   -0.02042    0.02587
 32 Pd    0.00677   -0.01182    0.05267
 33 Pd    0.01370   -0.05905   -0.02394
 34 Pd   -0.05421    0.03113   -0.06704
 35 Pd   -0.00428    0.01606   -0.06090
 36 Pd   -0.14659   -0.03221   -0.16644
 37 Au    0.01021    0.05380   -0.00088
 38 Au    0.01397   -0.07388   -0.04030
 39 Pd   -0.04122    0.00972    0.01046
 40 Pd   -0.05878    0.00461   -0.00566
 41 Pd   -0.05963    0.04476    0.05283
 42 Pd   -0.07891   -0.11469   -0.01367
 43 Au    0.14695    0.19167    0.25124
 44 Au   -0.01539    0.01429    0.21073
 45 Pd    0.00097    0.03226    0.03193
 46 Au    0.04082    0.00869    0.18587
 47 Pd   -0.06443   -0.01569   -0.01474
 48 Pd    0.04717   -0.00087   -0.02697
 49 Pd    0.05970    0.00950    0.05629
 50 Pd   -0.07956    0.00963   -0.02318
 51 Pd   -0.05262    0.04554   -0.00457
 52 Pd   -0.09093    0.03083   -0.08653
 53 Pd    0.03719    0.04916   -0.07056
 54 Pd   -0.00277    0.05275   -0.04192
 55 Pd   -0.01910    0.03578   -0.00144
 56 Pd   -0.04707   -0.02544    0.06289
 57 Pd   -0.08921    0.14672   -0.02043
 58 Au   -0.00443   -0.26159    0.10196
 59 Pd    0.01911    0.11994    0.02103
 60 Pd   -0.02859   -0.01665    0.01225
 61 Pd    0.04415    0.01856    0.08888
 62 Pd   -0.03987   -0.00221    0.00495
 63 Pd   -0.03938    0.04869    0.03306

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

Positions:
   0 Pd     3.694489    0.015703    9.956964    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108009    2.452247    9.979660    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565960    0.008539    9.994761    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975270    2.435839   10.007810    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384125    3.240350   12.298564    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.990166    0.810593   12.325537    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549608    3.262101   12.286991    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151414    0.830847   12.314156    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557654    1.601527   14.640036    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.004419    4.059142   14.643199    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395527    1.604033   14.624941    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.818811    4.097453   14.650916    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.192376    4.914079   16.933185    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793606    2.459062   16.933755    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.406880    4.918287   16.970269    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.983918    2.442271   16.968846    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.521628    4.905320    9.902013    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.937346    7.396394    9.963880    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.400257    4.889112    9.982223    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.814278    7.364393    9.903076    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.262968    8.178367   12.342593    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.828549    5.726321   12.340086    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.383907    8.187393   12.325589    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.963973    5.719646   12.293552    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.419961    6.560669   14.669639    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804805    9.000899   14.652818    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218094    6.552088   14.627353    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646007    9.006997   14.617442    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395744    0.000987   16.929249    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630849    7.376072   16.933755    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.544171   -0.002676   17.017090    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790859    7.353277   16.941185    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378650   -0.001544   10.020627    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787163    2.446682    9.992268    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.848720   -0.002705    9.984957    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289557    2.465488    9.974304    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695302    3.302279   12.289064    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.257217    0.826162   12.315778    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.203475    3.292271   12.311209    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.761252    0.802202   12.324992    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.198813    1.633153   14.662700    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.603662    4.103483   14.632473    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.684143    1.617472   14.660002    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.091669    4.070960   14.610166    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.562240    4.916634   17.093394    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114111    2.436709   16.968391    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.669183    4.923921   17.045998    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.264708    2.441004   16.938659    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227215    4.911869    9.992620    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.656411    7.373658   10.018042    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678189    4.914350   10.006790    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.105798    7.395472   10.009542    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.485595    8.207689   12.296454    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.079410    5.753692   12.297863    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051015    8.199104   12.315341    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641121    5.755981   12.326328    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.012340    6.585757   14.612189    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448151    9.040975   14.624912    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.526689    6.605194   14.641476    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959382    9.034762   14.669564    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.681568   -0.000833   16.937377    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.981106    7.393311   16.967087    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859189    0.001527   16.938785    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107100    7.411365   16.964868    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:54:10  -187.674071  -2.05
iter:   2 20:56:50  -185.685706  -2.24  -2.12
iter:   3 20:59:29  -185.622931  -3.00  -2.44
iter:   4 21:02:08  -185.291636c -3.34  -2.37
iter:   5 21:04:46  -184.979859  -3.88  -2.50
iter:   6 21:07:24  -184.958087c -3.98  -2.94
iter:   7 21:10:03  -184.949224c -4.46  -3.05
iter:   8 21:12:43  -184.944721c -4.55  -3.16
iter:   9 21:15:23  -184.944153c -4.92  -3.28
iter:  10 21:18:02  -184.949043c -5.17  -3.35
iter:  11 21:20:40  -184.944470c -5.30  -3.26
iter:  12 21:23:20  -184.942474c -5.59  -3.39
iter:  13 21:25:59  -184.942359c -5.57  -3.52
iter:  14 21:28:39  -184.941935c -5.66  -3.60
iter:  15 21:31:18  -184.941985c -6.19  -3.68
iter:  16 21:34:00  -184.942521c -6.10  -3.72
iter:  17 21:36:42  -184.942101c -6.10  -3.68
iter:  18 21:39:21  -184.941744c -5.98  -3.75
iter:  19 21:41:58  -184.941658c -6.32  -3.95
iter:  20 21:44:37  -184.941532c -6.61  -4.06c
iter:  21 21:47:16  -184.941544c -6.74  -4.12c
iter:  22 21:49:54  -184.941577c -6.82  -4.19c
iter:  23 21:52:34  -184.941480c -6.98  -4.15c
iter:  24 21:55:12  -184.941455c -7.04  -4.22c
iter:  25 21:57:53  -184.941469c -7.45c -4.34c

Converged after 25 iterations.

Dipole moment: (-27.866463, -2.879732, -0.010668) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -324.759619
Potential:      +50.419306
External:        +0.000000
XC:             +95.688762
Entropy (-ST):   -3.548788
Local:           -4.515524
--------------------------
Free energy:   -186.715862
Extrapolated:  -184.941469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45750    1.43591
  0   478     -0.44149    1.36888
  0   479     -0.43391    1.33571
  0   480     -0.42443    1.29299

  1   477     -0.39876    1.17178
  1   478     -0.37411    1.05019
  1   479     -0.36599    1.00963
  1   480     -0.35033    0.93147


Fermi level: -0.36406

No gap

Forces in eV/Ang:
  0 Pd    0.00323   -0.00241   -0.02896
  1 Pd   -0.00555   -0.02575   -0.07156
  2 Pd    0.02039   -0.02345    0.00989
  3 Pd   -0.00321   -0.02395   -0.04490
  4 Pd    0.02042    0.03273    0.05251
  5 Pd   -0.07274   -0.00849    0.03138
  6 Pd   -0.03914    0.02821   -0.02577
  7 Au    0.00382    0.02775   -0.00975
  8 Pd    0.00960    0.00947    0.05378
  9 Au   -0.05230    0.00978    0.07551
 10 Pd   -0.04152    0.10609    0.00680
 11 Pd   -0.06790   -0.03938   -0.05626
 12 Pd    0.01643    0.00693    0.04101
 13 Pd   -0.02672    0.00406    0.02959
 14 Pd   -0.02778   -0.01940    0.09190
 15 Pd    0.02816   -0.00499    0.03693
 16 Au   -0.00342    0.02050   -0.16506
 17 Pd    0.00063   -0.00072   -0.01902
 18 Pd    0.02213    0.00370   -0.00991
 19 Au    0.00101    0.01933   -0.08988
 20 Pd   -0.05992    0.01798   -0.06538
 21 Pd   -0.04961    0.06026   -0.07152
 22 Au   -0.01582   -0.05374   -0.08328
 23 Au   -0.01100    0.04234   -0.06218
 24 Pd   -0.07551   -0.01669   -0.05164
 25 Pd    0.05913    0.00235    0.03742
 26 Pd    0.00454    0.03632    0.01445
 27 Pd   -0.06584    0.00610    0.07523
 28 Pd   -0.01126    0.00411    0.02405
 29 Pd   -0.01762    0.01195   -0.00870
 30 Au   -0.00210   -0.02024    0.15087
 31 Pd    0.04184    0.02096    0.06917
 32 Pd    0.00478   -0.00412   -0.04378
 33 Pd    0.04832   -0.04668   -0.05663
 34 Pd   -0.01200    0.05788   -0.05535
 35 Pd   -0.03865   -0.02254   -0.08480
 36 Pd    0.03266   -0.01831    0.03797
 37 Au   -0.00414   -0.03328   -0.04601
 38 Au   -0.01262   -0.03336   -0.02340
 39 Pd    0.09430    0.04098   -0.03514
 40 Pd   -0.00720    0.03028   -0.07181
 41 Pd    0.11011   -0.00199    0.04154
 42 Pd    0.04059    0.08141   -0.06259
 43 Au    0.01528    0.01125    0.09254
 44 Au   -0.00313    0.01600    0.13867
 45 Pd    0.00491    0.03163    0.00770
 46 Au    0.02385    0.00053    0.09307
 47 Pd   -0.02334    0.02590    0.01201
 48 Pd    0.01027    0.00832   -0.03022
 49 Pd    0.00294    0.00921   -0.00899
 50 Pd   -0.02423    0.02595   -0.06621
 51 Pd   -0.01550   -0.01119   -0.07406
 52 Pd    0.07180   -0.01628    0.03765
 53 Pd    0.06254   -0.03213   -0.02625
 54 Pd   -0.01317   -0.00755    0.03371
 55 Pd   -0.00831   -0.01970    0.00537
 56 Pd    0.05578   -0.04857    0.08076
 57 Pd    0.05496   -0.10160   -0.02904
 58 Au    0.01158   -0.04488    0.07389
 59 Pd   -0.04444   -0.08362   -0.08877
 60 Pd    0.02508   -0.00567    0.07348
 61 Pd   -0.01019   -0.01597    0.05711
 62 Pd   -0.03351   -0.01497    0.05245
 63 Pd   -0.00805   -0.00716    0.00205

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

Positions:
   0 Pd     3.694313    0.017228    9.948628    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104922    2.448387    9.966488    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.572348    0.006133    9.995707    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977246    2.429680   10.003477    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388141    3.238427   12.300773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987312    0.807376   12.330344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549380    3.268022   12.277482    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151410    0.830966   12.311974    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562324    1.595309   14.650435    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.997140    4.061679   14.655751    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394806    1.609055   14.624984    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.815793    4.092150   14.647005    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190613    4.914876   16.935175    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789655    2.459868   16.934676    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.407495    4.916419   16.985313    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.991145    2.439115   16.976554    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.518549    4.906596    9.867310    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.934704    7.400179    9.956249    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.406636    4.885824    9.978279    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.816590    7.366623    9.879119    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.260400    8.179019   12.336381    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.827101    5.734726   12.333097    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.385307    8.182870   12.313123    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.959943    5.720814   12.283770    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.414660    6.557715   14.668584    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814986    9.001474   14.660518    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219974    6.556352   14.629339    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.638618    9.008994   14.626727    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396695    0.001858   16.927922    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.627447    7.379029   16.929251    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.545225   -0.006704   17.045220    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796282    7.353583   16.949157    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379506   -0.002495   10.018837    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792409    2.438712    9.984464    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.844447    0.004651    9.975414    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285479    2.464034    9.960754    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694016    3.301209   12.286161    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.255011    0.824549   12.310410    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.201574    3.287429   12.306867    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.768060    0.805866   12.321930    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.194947    1.636358   14.656580    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.612094    4.105233   14.638741    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.684962    1.621657   14.654480    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.095618    4.076180   14.626586    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.563158    4.919046   17.126795    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114163    2.439702   16.971638    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.670581    4.924961   17.069741    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258610    2.442211   16.938661    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.230791    4.912569    9.987768    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.660343    7.375121   10.020136    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.671116    4.917579    9.999043    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.101234    7.397401   10.001681    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.486808    8.208050   12.296529    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.084455    5.753064   12.291233    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049319    8.200463   12.317798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640171    5.756543   12.327636    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.014162    6.581978   14.621669    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.449919    9.036225   14.620289    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.526857    6.596138   14.653643    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954950    9.030766   14.662854    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.681951   -0.002054   16.945128    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.983043    7.393702   16.977620    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853710   -0.000132   16.944020    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103893    7.415088   16.967230    ( 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 22:01:46  -185.952487  -2.50
iter:   2 22:04:24  -185.718545  -2.58  -2.30
iter:   3 22:07:03  -186.282215  -3.01  -2.45
iter:   4 22:09:42  -184.998850  -3.58  -2.24
iter:   5 22:12:20  -184.988045  -4.50  -3.03
iter:   6 22:14:58  -184.981890c -4.48  -3.13
iter:   7 22:17:36  -184.978766c -5.04  -3.25
iter:   8 22:20:15  -184.976945c -4.96  -3.37
iter:   9 22:22:53  -184.976783c -5.58  -3.51
iter:  10 22:25:32  -184.978984c -5.68  -3.57
iter:  11 22:28:11  -184.976435c -5.62  -3.46
iter:  12 22:30:49  -184.975985c -5.78  -3.68
iter:  13 22:33:28  -184.975843c -6.09  -3.90
iter:  14 22:36:07  -184.975617c -6.51  -3.94
iter:  15 22:38:46  -184.975563c -6.72  -4.03c
iter:  16 22:41:26  -184.975591c -6.78  -4.04c
iter:  17 22:44:06  -184.975403c -6.75  -4.06c
iter:  18 22:46:46  -184.975205c -6.69  -4.15c
iter:  19 22:49:24  -184.975205c -7.06  -4.32c
iter:  20 22:52:03  -184.975168c -7.27  -4.41c
iter:  21 22:54:42  -184.975163c -7.43c -4.48c

Converged after 21 iterations.

Dipole moment: (-29.214572, -2.990540, -0.011359) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -331.486423
Potential:      +55.993451
External:        +0.000000
XC:             +96.850165
Entropy (-ST):   -3.542193
Local:           -4.561260
--------------------------
Free energy:   -186.746259
Extrapolated:  -184.975163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45970    1.42697
  0   478     -0.44567    1.36790
  0   479     -0.43917    1.33948
  0   480     -0.42909    1.29414

  1   477     -0.40220    1.16707
  1   478     -0.37705    1.04291
  1   479     -0.36885    1.00190
  1   480     -0.35395    0.92753


Fermi level: -0.36847

No gap

Forces in eV/Ang:
  0 Pd    0.00384   -0.01324   -0.01155
  1 Pd    0.00959    0.00030   -0.02192
  2 Pd   -0.01870   -0.01125   -0.00262
  3 Pd   -0.00884    0.02251   -0.01874
  4 Pd   -0.04776    0.07436    0.03408
  5 Pd   -0.05117    0.03467    0.02309
  6 Pd   -0.05581    0.01007    0.01224
  7 Au   -0.00560    0.04758    0.00611
  8 Pd   -0.04067    0.07318    0.02846
  9 Au   -0.02885    0.00723    0.01577
 10 Pd   -0.04935    0.07396   -0.00193
 11 Pd   -0.05790    0.04282   -0.03671
 12 Pd    0.02609   -0.00098    0.02250
 13 Pd    0.00383    0.00117    0.02928
 14 Pd   -0.03145    0.00168    0.03775
 15 Pd   -0.02922    0.01269    0.04020
 16 Au    0.01612    0.00442   -0.06211
 17 Pd    0.00279   -0.01711   -0.01532
 18 Pd   -0.00977    0.01152    0.00449
 19 Au   -0.01345    0.00711   -0.04434
 20 Pd   -0.07151    0.01237   -0.03730
 21 Pd   -0.03846    0.00116   -0.05536
 22 Au   -0.00547   -0.00427   -0.02314
 23 Au   -0.01354   -0.00095   -0.04239
 24 Pd   -0.04291    0.00547   -0.03361
 25 Pd   -0.05230    0.00135    0.00678
 26 Pd   -0.04210   -0.02693   -0.01742
 27 Pd   -0.00446   -0.00482    0.03890
 28 Pd   -0.01809    0.00084    0.02890
 29 Pd    0.01248   -0.01850    0.04158
 30 Au   -0.02001    0.03469    0.09357
 31 Pd   -0.00983    0.00736    0.03615
 32 Pd    0.00462    0.00108   -0.03163
 33 Pd    0.01198    0.00759   -0.04725
 34 Pd    0.02172    0.00018   -0.03654
 35 Pd   -0.00881   -0.01375   -0.04753
 36 Pd    0.07179    0.00402    0.04739
 37 Au    0.05419   -0.04117   -0.05375
 38 Au    0.02825    0.05901   -0.01888
 39 Pd    0.02925   -0.00110   -0.03021
 40 Pd    0.03861   -0.00384   -0.02645
 41 Pd    0.06741   -0.00133    0.00965
 42 Pd    0.04604    0.04249   -0.02620
 43 Au    0.00685   -0.03321    0.00106
 44 Au    0.00222    0.00274    0.08971
 45 Pd    0.00855    0.00316    0.00787
 46 Au    0.00746    0.00039    0.05259
 47 Pd    0.00665    0.01138   -0.00361
 48 Pd   -0.01848    0.00700   -0.00962
 49 Pd   -0.02620    0.00112   -0.02523
 50 Pd    0.02240   -0.00382   -0.03560
 51 Pd    0.02704   -0.01904   -0.04322
 52 Pd    0.06763   -0.04969    0.01605
 53 Pd    0.04596   -0.05187   -0.00517
 54 Pd    0.00720   -0.02456    0.05175
 55 Pd    0.00539   -0.04836    0.02072
 56 Pd    0.06710   -0.04187    0.02760
 57 Pd    0.03913   -0.08614   -0.00939
 58 Au    0.02639   -0.01012    0.02433
 59 Pd    0.01345   -0.07053   -0.03632
 60 Pd    0.01003    0.01214    0.00766
 61 Pd   -0.01028   -0.00980    0.01720
 62 Pd    0.00775   -0.00291    0.00076
 63 Pd    0.00651   -0.03056    0.01768

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

Positions:
   0 Pd     3.694714    0.016525    9.941972    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.103955    2.446666    9.955835    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573755    0.003542    9.995687    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977732    2.429231    9.999578    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383339    3.245943   12.304355    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.981734    0.810104   12.335969    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543877    3.274130   12.272281    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.149021    0.835279   12.311452    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.559836    1.599997   14.661144    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.987620    4.066141   14.664875    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389605    1.617570   14.624482    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.808946    4.096136   14.641521    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.191996    4.915019   16.937771    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788343    2.460505   16.938102    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.404774    4.916195   16.998613    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.991244    2.438567   16.987074    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.518585    4.907214    9.838253    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.932987    7.400905    9.948648    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.409344    4.884599    9.976178    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.816323    7.368736    9.857854    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.250294    8.180497   12.328742    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.822883    5.739116   12.322541    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.387188    8.182176   12.302957    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.954227    5.718749   12.273079    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.407424    6.556454   14.665568    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812794    9.002478   14.665949    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215217    6.553831   14.627890    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635162    9.010069   14.636748    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395313    0.002540   16.929477    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.627235    7.378308   16.931935    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.543409   -0.004052   17.074229    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797281    7.353900   16.957579    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380665   -0.002958   10.015211    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796046    2.435624    9.974120    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.844678    0.007754    9.964926    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282861    2.462057    9.947241    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700701    3.301239   12.287756    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.262094    0.819293   12.300577    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.205277    3.293259   12.301549    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.772933    0.806767   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.197730    1.636828   14.651109    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622872    4.106836   14.643457    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689855    1.626204   14.648992    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.100813    4.076956   14.637577    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.563895    4.920622   17.159117    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115337    2.441481   16.975009    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.672428    4.925759   17.091775    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.255690    2.443587   16.937519    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.230572    4.913764    9.983952    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.659604    7.376022   10.018763    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.669766    4.918278    9.990787    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102222    7.396757    9.992749    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.494015    8.201811   12.296464    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.092984    5.746684   12.286221    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049750    8.198652   12.325311    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640372    5.750807   12.331329    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.022832    6.574567   14.629929    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453738    9.025931   14.616708    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.530480    6.586543   14.663834    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955995    9.022284   14.656495    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.682459   -0.001049   16.948809    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.983662    7.393250   16.986087    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.852021   -0.001128   16.945707    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.102592    7.413711   16.971736    ( 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 22:58:44  -185.924170  -2.54
iter:   2 23:01:24  -187.442387  -2.49  -2.32
iter:   3 23:04:04  -186.142151  -2.77  -2.17
iter:   4 23:06:45  -185.020976  -3.61  -2.29
iter:   5 23:09:26  -185.008969  -4.43  -3.02
iter:   6 23:12:07  -185.004000c -4.55  -3.11
iter:   7 23:14:47  -184.999083c -4.78  -3.18
iter:   8 23:17:29  -184.996945c -4.90  -3.35
iter:   9 23:20:10  -184.996875c -5.61  -3.50
iter:  10 23:22:51  -184.997222c -5.79  -3.49
iter:  11 23:25:30  -184.996203c -5.77  -3.51
iter:  12 23:28:09  -184.995487c -5.88  -3.63
iter:  13 23:30:52  -184.995354c -5.93  -3.77
iter:  14 23:33:31  -184.995159c -6.42  -3.78
iter:  15 23:36:11  -184.995178c -6.44  -3.86
iter:  16 23:38:51  -184.995348c -6.37  -3.88
iter:  17 23:41:31  -184.994839c -6.44  -3.78
iter:  18 23:44:09  -184.994646c -6.58  -4.05c
iter:  19 23:46:51  -184.994647c -6.96  -4.16c
iter:  20 23:49:34  -184.994581c -6.78  -4.22c
iter:  21 23:52:16  -184.994613c -6.90  -4.39c
iter:  22 23:54:57  -184.994624c -7.29  -4.41c
iter:  23 23:57:36  -184.994606c -7.44c -4.38c

Converged after 23 iterations.

Dipole moment: (-31.133527, -3.382446, -0.012055) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -337.541416
Potential:      +60.960710
External:        +0.000000
XC:             +97.934141
Entropy (-ST):   -3.534449
Local:           -4.580817
--------------------------
Free energy:   -186.761831
Extrapolated:  -184.994606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46208    1.42184
  0   478     -0.44944    1.36855
  0   479     -0.44323    1.34140
  0   480     -0.43313    1.29604

  1   477     -0.40417    1.15902
  1   478     -0.37958    1.03741
  1   479     -0.37137    0.99641
  1   480     -0.35720    0.92566


Fermi level: -0.37209

No gap

Forces in eV/Ang:
  0 Pd    0.01070   -0.01045   -0.02525
  1 Pd    0.01291    0.01219    0.00213
  2 Pd   -0.02472    0.01146   -0.00221
  3 Pd   -0.00556    0.02664    0.00707
  4 Pd   -0.02051    0.02590   -0.00636
  5 Pd   -0.01444    0.02324    0.00445
  6 Pd   -0.03078   -0.02066    0.00894
  7 Au    0.03516    0.03147    0.00193
  8 Pd   -0.03620    0.02826    0.01057
  9 Au    0.01417   -0.00517    0.01183
 10 Pd   -0.00101    0.00958    0.00473
 11 Pd   -0.01387    0.03624    0.00352
 12 Pd    0.01103   -0.00480   -0.00478
 13 Pd    0.01059    0.00205   -0.00996
 14 Pd   -0.01453    0.00676   -0.01091
 15 Pd   -0.03317    0.02429    0.03270
 16 Au    0.01480   -0.00928   -0.00632
 17 Pd    0.00830   -0.02076   -0.02411
 18 Pd   -0.02279    0.00941   -0.01649
 19 Au   -0.01885   -0.00544   -0.01505
 20 Pd   -0.00410    0.00045    0.01683
 21 Pd   -0.02392   -0.00987   -0.03178
 22 Au   -0.00145   -0.02208   -0.00217
 23 Au    0.00777    0.01179   -0.01612
 24 Pd    0.00144    0.01244   -0.00864
 25 Pd   -0.03396   -0.00016    0.00356
 26 Pd   -0.01916   -0.00975   -0.02285
 27 Pd   -0.00913   -0.02340    0.00331
 28 Pd   -0.01082    0.00196    0.00641
 29 Pd    0.00155   -0.01357    0.03599
 30 Au   -0.01601    0.01547    0.01368
 31 Pd   -0.02028    0.00320   -0.00574
 32 Pd   -0.00168   -0.00227    0.01099
 33 Pd   -0.01417    0.03235    0.00006
 34 Pd    0.02200   -0.03158   -0.00976
 35 Pd    0.01328    0.00317   -0.00134
 36 Pd    0.03288    0.01145    0.00288
 37 Au   -0.00710    0.01931   -0.03178
 38 Au    0.01743   -0.00084   -0.00366
 39 Pd   -0.00203    0.00437   -0.01339
 40 Pd    0.02596   -0.01082   -0.02631
 41 Pd    0.00130   -0.00622    0.00279
 42 Pd    0.00489   -0.00159    0.01195
 43 Au   -0.01509   -0.02363   -0.01587
 44 Au   -0.00002   -0.00454    0.04973
 45 Pd   -0.00615   -0.00009    0.03283
 46 Au    0.00206   -0.00955    0.01613
 47 Pd    0.02407    0.00237   -0.01172
 48 Pd   -0.01340    0.00874   -0.01538
 49 Pd   -0.01320   -0.00830    0.00328
 50 Pd    0.03108   -0.01359   -0.00078
 51 Pd    0.01965   -0.01132    0.00465
 52 Pd    0.02158   -0.03254   -0.01639
 53 Pd   -0.00677   -0.01649   -0.00409
 54 Pd   -0.00978   -0.03388    0.00611
 55 Pd    0.03139    0.01275    0.00373
 56 Pd    0.01210   -0.01507   -0.00283
 57 Pd    0.01036   -0.00779    0.01502
 58 Au    0.01595    0.01851   -0.00373
 59 Pd    0.02141   -0.01561    0.00601
 60 Pd   -0.00455    0.01637   -0.02486
 61 Pd   -0.00827   -0.00040    0.00169
 62 Pd    0.01757    0.00029   -0.04252
 63 Pd    0.01716   -0.02417    0.02697

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.696127    0.015284    9.937111    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.104942    2.447461    9.952808    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.571731    0.004198    9.995586    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977371    2.431660    9.999403    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380702    3.249796   12.304083    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979111    0.812811   12.337841    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539778    3.273795   12.271189    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.152322    0.839050   12.311269    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555758    1.603040   14.665593    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.986140    4.067339   14.669367    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388939    1.620040   14.625048    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806256    4.100414   14.640817    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.193224    4.914550   16.937682    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788942    2.460951   16.937411    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.402692    4.916778   17.001080    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.988096    2.441017   16.993567    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.520009    4.906318    9.829124    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.933468    7.399001    9.943666    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.407770    4.885148    9.973355    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.814213    7.368759    9.850212    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.247818    8.180862   12.328754    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.819235    5.739802   12.316151    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.387798    8.179229   12.299304    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.953402    5.719724   12.268591    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.405704    6.557172   14.664029    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809767    9.002893   14.668130    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212544    6.552765   14.625274    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632557    9.007838   14.639978    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393885    0.003013   16.930121    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626874    7.377029   16.936020    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.541421   -0.002423   17.083398    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795717    7.354409   16.959106    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380737   -0.003446   10.015950    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795513    2.438096    9.971776    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846810    0.005278    9.961026    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283618    2.462028    9.943625    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704891    3.302189   12.287440    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.262242    0.820940   12.294730    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.207884    3.293010   12.299736    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.774153    0.807984   12.314139    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200730    1.635968   14.646232    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625387    4.106644   14.645389    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690993    1.626704   14.648835    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.101035    4.075818   14.640295    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.563858    4.920599   17.173278    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114812    2.442341   16.979866    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.673525    4.924789   17.099573    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.257406    2.444243   16.935941    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.229414    4.915093    9.980944    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658416    7.375324   10.019326    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.672425    4.917105    9.988542    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104145    7.395532    9.991127    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.497768    8.197010   12.294196    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.094381    5.743783   12.284113    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048434    8.194589   12.327197    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.643992    5.751618   12.332373    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.025804    6.570912   14.632212    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.455477    9.023488   14.617515    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.533038    6.584864   14.666538    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958379    9.019140   14.655457    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.682030    0.000894   16.947264    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.982989    7.393113   16.988910    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853202   -0.001430   16.941410    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104081    7.410898   16.975976    ( 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 00:01:30  -185.219593  -3.19
iter:   2 00:04:13  -185.154303  -3.20  -2.65
iter:   3 00:06:55  -185.112002c -3.88  -2.82
iter:   4 00:09:36  -185.005271c -4.46  -2.75
iter:   5 00:12:18  -185.001223c -5.28  -3.30
iter:   6 00:15:00  -184.999392c -5.24  -3.48
iter:   7 00:17:37  -184.998724c -5.42  -3.63
iter:   8 00:20:15  -184.998469c -5.86  -3.78
iter:   9 00:22:53  -184.998506c -6.41  -3.85
iter:  10 00:25:32  -184.999019c -6.19  -3.88
iter:  11 00:28:10  -184.998573c -6.26  -3.79
iter:  12 00:30:48  -184.998410c -6.64  -4.09c
iter:  13 00:33:26  -184.998439c -7.06  -4.23c
iter:  14 00:36:04  -184.998404c -7.30  -4.27c
iter:  15 00:38:42  -184.998360c -7.17  -4.34c
iter:  16 00:41:20  -184.998346c -7.20  -4.37c
iter:  17 00:43:54  -184.998302c -7.44c -4.31c

Converged after 17 iterations.

Dipole moment: (-31.376192, -3.362499, -0.013183) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -340.149666
Potential:      +63.145669
External:        +0.000000
XC:             +98.354195
Entropy (-ST):   -3.532641
Local:           -4.582181
--------------------------
Free energy:   -186.764622
Extrapolated:  -184.998302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46351    1.42126
  0   478     -0.45144    1.37039
  0   479     -0.44517    1.34304
  0   480     -0.43470    1.29606

  1   477     -0.40557    1.15818
  1   478     -0.38103    1.03681
  1   479     -0.37276    0.99550
  1   480     -0.35838    0.92373


Fermi level: -0.37366

No gap

Forces in eV/Ang:
  0 Pd    0.01456   -0.00347   -0.00234
  1 Pd    0.01060    0.01082    0.00596
  2 Pd   -0.00728    0.00310    0.00202
  3 Pd   -0.00017    0.00692    0.01393
  4 Pd   -0.00285   -0.00214    0.00514
  5 Pd    0.02837   -0.00417    0.01017
  6 Pd    0.01503    0.00698    0.01972
  7 Au   -0.00975   -0.02325    0.00550
  8 Pd    0.00162   -0.00817    0.01164
  9 Au    0.01133   -0.01271   -0.00891
 10 Pd    0.00529   -0.02109    0.00142
 11 Pd    0.01461    0.00785   -0.00209
 12 Pd    0.00214   -0.00210   -0.01403
 13 Pd    0.01307   -0.00488   -0.02515
 14 Pd    0.00338    0.00694   -0.02297
 15 Pd   -0.01371    0.00793    0.00709
 16 Au    0.00571   -0.00722    0.01715
 17 Pd    0.00412   -0.01696   -0.02244
 18 Pd   -0.01980    0.00406   -0.02131
 19 Au    0.00455   -0.00087    0.00211
 20 Pd    0.01141    0.00118    0.02002
 21 Pd    0.01962   -0.02513   -0.00822
 22 Au    0.00780    0.03486    0.00451
 23 Au   -0.00905   -0.01874    0.00881
 24 Pd    0.01861    0.00697   -0.00111
 25 Pd   -0.00297    0.00178   -0.01337
 26 Pd    0.00303   -0.00114   -0.00990
 27 Pd    0.00061   -0.00763   -0.00444
 28 Pd   -0.00553    0.00195   -0.01259
 29 Pd   -0.00380   -0.00690    0.00715
 30 Au   -0.00060   -0.00288   -0.02758
 31 Pd   -0.00958    0.00075   -0.02274
 32 Pd   -0.00502   -0.00168    0.02973
 33 Pd   -0.01435    0.01464    0.01618
 34 Pd   -0.00053   -0.02214    0.00426
 35 Pd    0.01104    0.01047    0.00801
 36 Pd   -0.00479    0.00814   -0.00094
 37 Au    0.01633   -0.01557   -0.00529
 38 Au   -0.00412    0.02916    0.00786
 39 Pd   -0.02978   -0.02042    0.00514
 40 Pd   -0.00100   -0.00433   -0.01204
 41 Pd   -0.02616    0.00017   -0.00945
 42 Pd   -0.01164   -0.01464   -0.00011
 43 Au   -0.00935   -0.00009   -0.00443
 44 Au   -0.00396    0.00075    0.01655
 45 Pd   -0.00971    0.00145    0.02560
 46 Au   -0.00373   -0.00139   -0.00839
 47 Pd    0.00597   -0.00152   -0.00601
 48 Pd    0.00185    0.00821    0.00167
 49 Pd   -0.01130   -0.00186    0.01135
 50 Pd    0.01959   -0.00539    0.01080
 51 Pd    0.00255   -0.00528    0.01996
 52 Pd   -0.01452    0.01020   -0.00184
 53 Pd   -0.00340    0.00312    0.00860
 54 Pd    0.00445    0.00929    0.00179
 55 Pd   -0.00190    0.00509   -0.00549
 56 Pd   -0.00786    0.00897    0.00831
 57 Pd   -0.01445    0.01379   -0.00186
 58 Au   -0.00833    0.01323   -0.01130
 59 Pd    0.00916    0.01354   -0.01548
 60 Pd   -0.00849    0.00624   -0.01567
 61 Pd   -0.00517    0.00373   -0.00258
 62 Pd    0.00453    0.01041   -0.03684
 63 Pd    0.00819   -0.00922    0.00761

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.832    61.831   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    258.870   258.870   1.0% |
Hamiltonian:                                33.066     0.141   0.0% |
 Atomic:                                     7.821     6.131   0.0% |
  XC Correction:                             1.690     1.690   0.0% |
 Calculate atomic Hamiltonians:             18.858    18.858   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 6.168     6.168   0.0% |
LCAO initialization:                       280.749     0.387   0.0% |
 LCAO eigensolver:                           9.898     0.004   0.0% |
  Calculate projections:                     0.198     0.198   0.0% |
  DenseAtomicCorrection:                     0.104     0.104   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           1.683     1.683   0.0% |
  Potential matrix:                          7.753     7.753   0.0% |
  Sum over cells:                            0.132     0.132   0.0% |
 LCAO to grid:                             268.431   268.431   1.1% |
 Set positions (LCAO WFS):                   2.033     0.464   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.147     1.147   0.0% |
  ST tci:                                    0.340     0.340   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.758     0.758   0.0% |
Redistribute:                                0.073     0.073   0.0% |
SCF-cycle:                               24651.260  1743.504   6.9% |--|
 Davidson:                               20483.774  3996.038  15.7% |-----|
  Apply H:                                1689.716  1657.177   6.5% |--|
   HMM T:                                   32.539    32.539   0.1% |
  Subspace diag:                          3253.067     0.049   0.0% |
   calc_h_matrix:                         2276.914   624.067   2.5% ||
    Apply H:                              1652.847  1618.042   6.4% |--|
     HMM T:                                 34.805    34.805   0.1% |
   diagonalize:                             69.145    69.145   0.3% |
   rotate_psi:                             906.958   906.958   3.6% ||
  calc. matrices:                         7182.310  3801.033  15.0% |-----|
   Apply H:                               3381.277  3313.929  13.1% |----|
    HMM T:                                  67.349    67.349   0.3% |
  diagonalize:                            2634.470  2634.470  10.4% |---|
  rotate_psi:                             1728.172  1728.172   6.8% |--|
 Density:                                 1537.595     0.011   0.0% |
  Atomic density matrices:                   4.156     4.156   0.0% |
  Mix:                                     597.451   597.451   2.4% ||
  Multipole moments:                         0.169     0.169   0.0% |
  Pseudo density:                          935.808   935.799   3.7% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              813.078     3.414   0.0% |
  Atomic:                                  176.058   134.672   0.5% |
   XC Correction:                           41.386    41.386   0.2% |
  Calculate atomic Hamiltonians:           477.261   477.261   1.9% ||
  Communicate:                               0.228     0.228   0.0% |
  Poisson:                                   1.706     1.706   0.0% |
  XC 3D grid:                              154.412   154.412   0.6% |
 Orthonormalize:                            73.309     0.003   0.0% |
  calc_s_matrix:                            12.450    12.450   0.0% |
  inverse-cholesky:                          4.133     4.133   0.0% |
  projections:                              39.047    39.047   0.2% |
  rotate_psi_s:                             17.675    17.675   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      95.172    95.172   0.4% |
-------------------------------------------------------------------
Total:                                             25381.781 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:44:35 2023
