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

User:   lacmarco@node042.cluster
Date:   Mon Mar 27 16:08:04 2023
Arch:   x86_64
Pid:    77437
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: 253.79 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               
                 Pd     Pd    PPd    PPd    Pd     Pd       
                                                            
            Au     Pd    PPd    PAu    Pd     Pd            
       Au     Pd    PAu    APd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Au    APd    PPd    PPd    Pd               
           Pd    AAu    APd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 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 Au    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 Pd    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 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 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 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    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 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 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 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     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 Pd     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 Au     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 16:15:50  -241.369224
iter:   2 16:18:29  -223.988432  -1.30  -1.20
iter:   3 16:21:11  -219.529512  -1.40  -1.27
iter:   4 16:23:50  -238.386732  -0.86  -1.31
iter:   5 16:26:28  -204.399558  -0.89  -1.35
iter:   6 16:29:08  -192.989894  -1.83  -1.73
iter:   7 16:31:49  -188.887261  -2.02  -1.80
iter:   8 16:34:28  -188.341076  -2.39  -1.84
iter:   9 16:37:09  -187.446179  -2.20  -1.93
iter:  10 16:39:49  -186.541359  -2.62  -2.03
iter:  11 16:42:28  -186.291404  -3.09  -2.13
iter:  12 16:45:09  -186.048630  -2.99  -2.18
iter:  13 16:47:48  -185.898658c -2.94  -2.26
iter:  14 16:50:26  -185.875686c -3.37  -2.36
iter:  15 16:53:03  -185.820282c -3.53  -2.42
iter:  16 16:55:41  -185.793303c -3.51  -2.52
iter:  17 16:58:18  -185.785242c -3.96  -2.62
iter:  18 17:00:54  -185.832836c -3.99  -2.67
iter:  19 17:03:32  -185.787689c -4.20  -2.64
iter:  20 17:06:08  -185.766834c -4.19  -2.74
iter:  21 17:08:44  -185.762336c -4.59  -2.86
iter:  22 17:11:21  -185.762290c -4.72  -2.93
iter:  23 17:14:00  -185.760157c -4.79  -3.01
iter:  24 17:16:37  -185.767713c -4.88  -3.12
iter:  25 17:19:12  -185.761553c -5.01  -3.14
iter:  26 17:21:48  -185.757112c -5.20  -3.21
iter:  27 17:24:24  -185.754786c -5.31  -3.34
iter:  28 17:27:03  -185.753764c -5.32  -3.43
iter:  29 17:29:41  -185.752244c -5.49  -3.52
iter:  30 17:32:17  -185.752553c -5.80  -3.58
iter:  31 17:34:55  -185.751463c -6.00  -3.59
iter:  32 17:37:34  -185.751017c -6.07  -3.66
iter:  33 17:40:09  -185.750392c -5.89  -3.80
iter:  34 17:42:45  -185.750389c -6.47  -3.91
iter:  35 17:45:22  -185.750246c -6.84  -3.97
iter:  36 17:47:57  -185.750336c -7.06  -4.00c
iter:  37 17:50:32  -185.750186c -6.98  -4.02c
iter:  38 17:53:08  -185.750205c -7.09  -4.02c
iter:  39 17:55:48  -185.750159c -7.29  -4.11c
iter:  40 17:58:28  -185.750203c -7.39  -4.17c
iter:  41 18:01:05  -185.750119c -7.31  -4.22c
iter:  42 18:03:43  -185.750233c -7.28  -4.32c
iter:  43 18:06:24  -185.750100c -7.32  -4.33c
iter:  44 18:09:05  -185.750163c -7.70c -4.39c

Converged after 44 iterations.

Dipole moment: (-36.122162, -1.282878, 0.003795) |e|*Ang

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

Kinetic:       -313.604054
Potential:      +39.113965
External:        +0.000000
XC:             +94.992678
Entropy (-ST):   -3.602203
Local:           -4.451651
--------------------------
Free energy:   -187.551265
Extrapolated:  -185.750163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45765    1.47284
  0   478     -0.44500    1.42228
  0   479     -0.42735    1.34720
  0   480     -0.40979    1.26775

  1   477     -0.39368    1.19150
  1   478     -0.36148    1.03289
  1   479     -0.35313    0.99115
  1   480     -0.34534    0.95224


Fermi level: -0.35490

No gap

Forces in eV/Ang:
  0 Pd   -0.11037   -0.07004   -0.03231
  1 Pd    0.07628   -0.21417   -0.22192
  2 Pd   -0.04592   -0.04948   -0.01530
  3 Pd   -0.12957    0.02862    0.02774
  4 Pd   -0.01063    0.03996    0.12548
  5 Pd    0.04487    0.01635    0.22066
  6 Pd    0.31328   -0.18960    0.07866
  7 Au    0.12490   -0.20572   -0.00629
  8 Pd    0.01802    0.01481   -0.02289
  9 Au   -0.01135   -0.00434   -0.00961
 10 Pd   -0.04855   -0.19478   -0.27854
 11 Pd    0.15317    0.16850   -0.25723
 12 Pd   -0.02672    0.27420   -0.07160
 13 Au   -0.29188    0.16782    0.47510
 14 Pd    0.02320    0.16366    0.03771
 15 Pd   -0.04386    0.03737    0.06281
 16 Au    0.45491   -0.25090   -0.66703
 17 Pd    0.23264    0.15110    0.05745
 18 Pd    0.06669    0.13163    0.09687
 19 Pd   -0.00158   -0.04190    0.11677
 20 Pd    0.07223   -0.17391    0.08503
 21 Pd    0.02855    0.05035    0.06770
 22 Pd   -0.09474   -0.16221    0.05228
 23 Pd    0.32367    0.14664    0.08433
 24 Pd    0.09858    0.16059   -0.06433
 25 Pd   -0.11826   -0.16918   -0.06456
 26 Pd   -0.00563   -0.03220   -0.08401
 27 Pd    0.12649   -0.08164   -0.20324
 28 Pd   -0.07401   -0.11775   -0.05314
 29 Pd    0.05698   -0.13241   -0.10985
 30 Au   -0.00301    0.01309    0.41328
 31 Pd   -0.08174   -0.15850   -0.08493
 32 Au   -0.21219   -0.00461   -0.43979
 33 Au    0.12399    0.17981   -0.41709
 34 Pd    0.30298   -0.00149    0.05229
 35 Pd   -0.03558   -0.14623   -0.08459
 36 Au   -0.26984   -0.19333    0.25169
 37 Pd   -0.24492   -0.17826    0.09285
 38 Pd   -0.09020    0.05650    0.24053
 39 Pd    0.11491   -0.05661    0.40943
 40 Pd   -0.00896   -0.01735   -0.51764
 41 Pd   -0.06684    0.18851   -0.04773
 42 Pd    0.02881   -0.07331    0.05865
 43 Pd   -0.08054   -0.00167    0.25408
 44 Pd   -0.07605    0.05414    0.01689
 45 Pd    0.02751    0.09357   -0.06250
 46 Pd    0.07363    0.11606   -0.11901
 47 Au    0.30992    0.18681    0.44169
 48 Pd   -0.08164    0.12345    0.06360
 49 Pd   -0.29562    0.01717    0.03174
 50 Au   -0.44446   -0.11087   -0.85759
 51 Au    0.10430    0.32207   -0.66206
 52 Pd    0.21856    0.23537    0.27422
 53 Au    0.10532    0.22908    0.70465
 54 Pd   -0.20596    0.12536    0.38634
 55 Pd   -0.40538    0.20488    0.24297
 56 Pd   -0.08276    0.06439    0.12826
 57 Pd   -0.10340   -0.07687   -0.22743
 58 Pd   -0.01240    0.16954    0.08682
 59 Pd    0.08613   -0.11513   -0.22279
 60 Pd    0.07609   -0.14499   -0.04365
 61 Pd    0.09146   -0.08169   -0.07967
 62 Au   -0.00411   -0.35717    0.45500
 63 Pd   -0.07126   -0.12320   -0.11359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691235   -0.007004    9.996769    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128664    2.435955    9.977808    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535208   -0.004948    9.998470    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.945608    2.460234   10.002774    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376266    3.280492   12.329381    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963052    0.820759   12.338899    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.571128    3.257536   12.324698    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133526    0.798552   12.316203    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541602    1.639729   14.631376    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.957430    4.095186   14.632704    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372474    1.618770   14.605811    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811411    4.112470   14.607942    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212186    4.942164   16.943338    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.766905    2.474154   16.998008    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379650    4.931110   16.954269    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954179    2.461109   16.956779    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.585291    4.889654    9.933297    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.981829    7.387226   10.005745    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.383998    4.927907   10.009687    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795936    7.367926   10.011677    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222081    8.173850   12.325336    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798949    5.738903   12.323603    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367855    8.175020   12.322060    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.990932    5.748532   12.325266    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387188    6.569051   14.627233    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784268    8.993447   14.627210    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214295    6.549772   14.625264    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646271    9.002201   14.613341    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.369928   -0.011775   16.945184    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639321    7.358875   16.939513    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539500    0.001309   16.991826    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787920    7.356266   16.942004    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.356111   -0.000461    9.956021    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.808493    2.475353    9.958291    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.895041   -0.000149   10.005229    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279950    2.442749    9.991541    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.675288    3.257163   12.342002    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.259015    0.801298   12.326118    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205838    3.282146   12.340885    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.807585    0.813463   12.357776    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213962    1.636513   14.581901    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626938    4.114471   14.628893    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.705153    1.630917   14.639530    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112982    4.095453   14.659073    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532196    4.920158   16.952187    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123788    2.466729   16.944247    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709635    4.926350   16.938597    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.314499    2.476053   16.994667    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206694    4.927089   10.006360    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.604060    7.373833   10.003174    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.657826    4.903658    9.914241    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131467    7.404323    9.933794    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561657    8.214777   12.344254    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.131568    5.756776   12.387298    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.031791    8.203776   12.355466    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.593084    5.754356   12.341129    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044111    6.559432   14.646491    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460811    9.002677   14.610923    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538560    6.569946   14.642348    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967178    8.998851   14.611386    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709881   -0.014499   16.946133    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.967711    7.363947   16.942531    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864332   -0.035717   16.995998    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113910    7.359796   16.939139    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:13:07  -196.863138  -1.39
iter:   2 18:15:49  -202.452260  -1.49  -1.82
iter:   3 18:18:29  -193.352388  -1.91  -1.75
iter:   4 18:21:15  -187.474316  -2.47  -1.92
iter:   5 18:23:59  -186.563431  -2.85  -2.25
iter:   6 18:26:44  -186.312469  -3.21  -2.44
iter:   7 18:29:27  -186.213640c -3.31  -2.55
iter:   8 18:32:11  -186.132779c -3.60  -2.65
iter:   9 18:34:57  -186.117351c -3.83  -2.82
iter:  10 18:37:43  -186.110726c -4.41  -2.95
iter:  11 18:40:29  -186.105922c -4.74  -3.03
iter:  12 18:43:14  -186.100649c -4.68  -3.08
iter:  13 18:45:59  -186.105781c -4.85  -3.18
iter:  14 18:48:42  -186.100899c -4.96  -3.18
iter:  15 18:51:24  -186.098907c -5.32  -3.27
iter:  16 18:54:05  -186.098946c -5.34  -3.40
iter:  17 18:56:46  -186.097806c -5.52  -3.45
iter:  18 18:59:28  -186.097161c -5.81  -3.54
iter:  19 19:02:09  -186.097683c -5.76  -3.63
iter:  20 19:04:49  -186.096924c -5.79  -3.61
iter:  21 19:07:31  -186.097028c -5.82  -3.68
iter:  22 19:10:12  -186.096919c -6.03  -3.85
iter:  23 19:12:54  -186.096698c -6.32  -3.88
iter:  24 19:15:38  -186.096751c -6.58  -4.00
iter:  25 19:18:20  -186.096827c -6.73  -4.05c
iter:  26 19:21:03  -186.096651c -6.72  -4.06c
iter:  27 19:23:47  -186.096751c -6.90  -4.09c
iter:  28 19:26:32  -186.096740c -7.25  -4.21c
iter:  29 19:29:17  -186.096736c -7.22  -4.24c
iter:  30 19:32:01  -186.096780c -7.40c -4.30c

Converged after 30 iterations.

Dipole moment: (-33.484183, 1.195773, 0.013294) |e|*Ang

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

Kinetic:       -334.753228
Potential:      +57.427756
External:        +0.000000
XC:             +97.443075
Entropy (-ST):   -3.609029
Local:           -4.409869
--------------------------
Free energy:   -187.901294
Extrapolated:  -186.096780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46193    1.46482
  0   478     -0.45008    1.41713
  0   479     -0.43031    1.33225
  0   480     -0.41584    1.26642

  1   477     -0.39876    1.18545
  1   478     -0.36966    1.04208
  1   479     -0.36203    1.00397
  1   480     -0.34983    0.94302


Fermi level: -0.36124

No gap

Forces in eV/Ang:
  0 Pd   -0.01243   -0.01657    0.05005
  1 Pd   -0.03311   -0.02520   -0.00954
  2 Pd   -0.03237   -0.04274    0.03269
  3 Pd    0.04931   -0.07624    0.03519
  4 Pd    0.09649   -0.01950   -0.07114
  5 Pd    0.07435   -0.05088   -0.06626
  6 Pd   -0.03930    0.06724   -0.06530
  7 Au   -0.03916   -0.09046   -0.04327
  8 Pd   -0.02281   -0.09573    0.10871
  9 Au    0.04170    0.06823    0.10510
 10 Pd    0.02752    0.00484    0.07766
 11 Pd   -0.01238    0.01333    0.05514
 12 Pd   -0.01659    0.06638   -0.06306
 13 Au    0.04018    0.00159    0.07697
 14 Pd   -0.01037    0.06864   -0.05063
 15 Pd   -0.03319    0.01540   -0.01157
 16 Au   -0.10567    0.07419   -0.14539
 17 Pd    0.05231    0.03010    0.05508
 18 Pd    0.09380    0.04467    0.07947
 19 Pd   -0.01116    0.01161    0.11059
 20 Pd   -0.04796   -0.00054    0.03114
 21 Pd   -0.02247    0.02522    0.00214
 22 Pd    0.06443   -0.00601   -0.03198
 23 Pd    0.01245    0.02196   -0.03227
 24 Pd    0.03032   -0.01290    0.00362
 25 Pd    0.07301   -0.03066    0.04359
 26 Pd   -0.02754    0.07506    0.03933
 27 Pd   -0.13233   -0.00915    0.10717
 28 Pd   -0.02138   -0.04675   -0.09823
 29 Pd   -0.02397   -0.00850   -0.07873
 30 Au    0.00416   -0.04667    0.12629
 31 Pd    0.00867   -0.03637   -0.05974
 32 Au   -0.00778    0.07965   -0.10231
 33 Au    0.00226   -0.01755   -0.11549
 34 Pd    0.02549    0.05055    0.06253
 35 Pd   -0.00256   -0.06344    0.02466
 36 Au    0.05222    0.09797   -0.15013
 37 Pd    0.05112   -0.04482   -0.02905
 38 Pd   -0.09773    0.02859   -0.09863
 39 Pd   -0.08432    0.00112   -0.20444
 40 Pd    0.03335    0.00479    0.25548
 41 Pd   -0.02094    0.02671    0.13428
 42 Pd   -0.02916   -0.07369    0.10218
 43 Pd   -0.02679   -0.04164    0.09194
 44 Pd    0.00939    0.03856    0.01212
 45 Pd    0.06930    0.00679   -0.01557
 46 Pd    0.00742    0.06766   -0.02410
 47 Au   -0.08554    0.00292    0.13014
 48 Pd   -0.06945    0.02672    0.08173
 49 Pd   -0.04913    0.00593    0.07227
 50 Au    0.06962    0.03181   -0.16553
 51 Au    0.03258   -0.10648   -0.10680
 52 Pd   -0.03951   -0.02835   -0.06842
 53 Au   -0.00526   -0.03617   -0.31032
 54 Pd    0.01917    0.02092   -0.15690
 55 Pd    0.04126   -0.00629   -0.05051
 56 Pd   -0.09491    0.01971    0.12368
 57 Pd    0.04901   -0.01634    0.10873
 58 Pd    0.10045    0.06909    0.16570
 59 Pd   -0.00360    0.02825    0.08805
 60 Pd    0.01231   -0.07068   -0.06051
 61 Pd    0.04209   -0.06216   -0.06977
 62 Au   -0.00399    0.02788    0.08058
 63 Pd   -0.02918   -0.04157   -0.06064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688737   -0.009442   10.001313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126293    2.431003    9.974305    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531497   -0.009719   10.001504    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948954    2.453075   10.006552    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385623    3.279038   12.323842    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970875    0.815949   12.334940    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570889    3.261951   12.319192    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.131123    0.787286   12.311879    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539570    1.630495   14.641793    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.961396    4.101839   14.642919    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374617    1.616994   14.610221    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811966    4.115728   14.610386    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210247    4.951857   16.936314    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.767478    2.476250   17.011064    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378899    4.939746   16.949730    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950411    2.463055   16.956368    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.580169    4.894042    9.911301    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.989659    7.391930   10.011821    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.393985    4.933818   10.018615    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794821    7.368582   10.023893    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.218205    8.171785   12.329378    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797071    5.741963   12.324596    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373090    8.172554   12.319523    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.995897    5.752385   12.323070    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391307    6.569640   14.626844    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790074    8.988478   14.630746    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211525    6.556775   14.628157    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634732    9.000358   14.621521    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366971   -0.017729   16.934918    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637625    7.356509   16.930508    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539874   -0.003125   17.009012    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787826    7.350860   16.935153    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.352893    0.007311    9.940884    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.810149    2.475707    9.942122    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.901049    0.004801   10.011978    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.279287    2.434826    9.992986    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.677298    3.264554   12.330160    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.261206    0.794833   12.324337    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.195193    3.285609   12.333976    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800629    0.812919   12.342423    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217135    1.636782   14.601018    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624108    4.119275   14.641534    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702620    1.622830   14.650248    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109419    4.091342   14.671043    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532239    4.924572   16.953573    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130914    2.468478   16.941995    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711215    4.934340   16.934853    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.309677    2.478500   17.012560    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.198927    4.931142   10.015125    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.595815    7.374615   10.010642    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.659528    4.905501    9.888063    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.135874    7.397585    9.915646    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.560302    8.214713   12.340702    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.132269    5.755871   12.364955    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.031293    8.207281   12.344517    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.592451    5.756106   12.338975    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.033829    6.562113   14.660126    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464431    9.000183   14.618976    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548287    6.578695   14.659632    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967820    9.000295   14.617462    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.711970   -0.023119   16.939683    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972905    7.356895   16.934755    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863892   -0.037107   17.009176    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110219    7.354287   16.931868    ( 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 19:35:59  -188.116261  -2.30
iter:   2 19:38:43  -190.405897  -2.15  -2.19
iter:   3 19:41:25  -188.097363  -2.51  -2.07
iter:   4 19:44:06  -186.278563  -3.23  -2.20
iter:   5 19:46:49  -186.181326  -3.99  -2.81
iter:   6 19:49:32  -186.163645c -4.22  -3.03
iter:   7 19:52:15  -186.158488c -4.76  -3.10
iter:   8 19:54:58  -186.153267c -4.61  -3.23
iter:   9 19:57:44  -186.155609c -5.00  -3.36
iter:  10 20:00:48  -186.151494c -5.25  -3.33
iter:  11 20:03:40  -186.151479c -5.76  -3.52
iter:  12 20:06:32  -186.151009c -6.08  -3.57
iter:  13 20:09:25  -186.150749c -5.62  -3.64
iter:  14 20:12:14  -186.150865c -5.95  -3.75
iter:  15 20:15:07  -186.151013c -6.34  -3.79
iter:  16 20:17:56  -186.150808c -6.42  -3.82
iter:  17 20:20:48  -186.150756c -6.36  -3.84
iter:  18 20:23:39  -186.150782c -6.39  -3.99
iter:  19 20:26:35  -186.150622c -6.59  -4.04c
iter:  20 20:29:20  -186.150589c -6.79  -4.18c
iter:  21 20:32:10  -186.150670c -6.93  -4.22c
iter:  22 20:34:58  -186.150533c -7.25  -4.28c
iter:  23 20:37:46  -186.150547c -7.11  -4.34c
iter:  24 20:40:36  -186.150516c -7.39  -4.45c
iter:  25 20:43:28  -186.150509c -7.84c -4.53c

Converged after 25 iterations.

Dipole moment: (-33.100199, 1.445696, 0.015629) |e|*Ang

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

Kinetic:       -335.572686
Potential:      +57.949331
External:        +0.000000
XC:             +97.745403
Entropy (-ST):   -3.610525
Local:           -4.467295
--------------------------
Free energy:   -187.955772
Extrapolated:  -186.150509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46669    1.46933
  0   478     -0.45429    1.41960
  0   479     -0.43292    1.32782
  0   480     -0.41847    1.26189

  1   477     -0.40194    1.18336
  1   478     -0.37246    1.03805
  1   479     -0.36650    1.00826
  1   480     -0.35303    0.94100


Fermi level: -0.36484

No gap

Forces in eV/Ang:
  0 Pd    0.01280   -0.00455   -0.00908
  1 Pd   -0.01790    0.00726    0.00180
  2 Pd   -0.02054   -0.02881    0.00271
  3 Pd    0.01389    0.00501    0.01468
  4 Pd    0.01621   -0.01612   -0.01907
  5 Pd    0.00196   -0.01604   -0.01702
  6 Pd   -0.02995    0.04682   -0.01502
  7 Au   -0.00969    0.05072    0.04560
  8 Pd   -0.00483   -0.04869    0.01038
  9 Au   -0.00715   -0.00868   -0.03188
 10 Pd    0.03542    0.02872    0.05258
 11 Pd   -0.01069   -0.03267    0.05629
 12 Pd   -0.01877    0.00303   -0.00185
 13 Au    0.01384    0.00308    0.04838
 14 Pd    0.00697    0.00138    0.00691
 15 Pd    0.00618    0.00415    0.01157
 16 Au   -0.02931    0.02056   -0.08689
 17 Pd   -0.00449   -0.00613    0.01191
 18 Pd    0.00141    0.00355    0.02676
 19 Pd   -0.00145    0.02829    0.03174
 20 Pd    0.00055    0.01595    0.04222
 21 Pd   -0.00116    0.00689    0.06252
 22 Pd    0.01518    0.01183    0.04468
 23 Pd   -0.07332   -0.02757   -0.01244
 24 Pd    0.01701   -0.00518   -0.03900
 25 Pd    0.03844    0.01670    0.03743
 26 Pd   -0.02637    0.02238   -0.02093
 27 Pd   -0.06470    0.02544    0.03136
 28 Pd    0.00104   -0.00756   -0.04405
 29 Pd   -0.04293    0.02303    0.02477
 30 Au   -0.00887   -0.03192    0.11710
 31 Pd    0.01575    0.00622    0.00792
 32 Au    0.03641   -0.02077   -0.10130
 33 Au   -0.00143   -0.01348   -0.11222
 34 Pd   -0.04345    0.00161    0.00596
 35 Pd    0.01151    0.00631    0.01011
 36 Au    0.02027    0.04747   -0.03998
 37 Pd    0.03071    0.04249    0.06080
 38 Pd    0.00080   -0.03197   -0.02534
 39 Pd   -0.01394    0.00972   -0.10374
 40 Pd    0.00254    0.01135    0.15641
 41 Pd   -0.00184   -0.04730    0.02350
 42 Pd   -0.03045   -0.00080    0.01165
 43 Pd    0.00004    0.01184   -0.07224
 44 Pd    0.01172    0.01584    0.05703
 45 Pd    0.00928   -0.01628    0.03537
 46 Pd   -0.00931   -0.00331    0.05909
 47 Au   -0.03417   -0.00309    0.10137
 48 Pd    0.00695   -0.00186    0.02820
 49 Pd    0.02169    0.00596    0.03454
 50 Au    0.02059    0.01001   -0.11150
 51 Au   -0.00229   -0.01896   -0.07548
 52 Pd   -0.06418   -0.06073   -0.04092
 53 Au   -0.00008   -0.00669   -0.10469
 54 Pd    0.04783   -0.02287   -0.11027
 55 Pd    0.09765   -0.03905   -0.03185
 56 Pd    0.01847   -0.00079   -0.10306
 57 Pd    0.02330    0.02035    0.01965
 58 Pd   -0.00757   -0.02027   -0.04187
 59 Pd   -0.00297    0.03464    0.04625
 60 Pd   -0.00250   -0.02927   -0.00938
 61 Pd    0.02313   -0.00551    0.01240
 62 Au    0.00015    0.02021    0.07367
 63 Pd   -0.00054    0.00717    0.02538

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689042   -0.011293   10.001617    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123325    2.429161    9.972222    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.527107   -0.015646   10.002932    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951492    2.451227   10.010085    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391262    3.276486   12.319765    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974259    0.812051   12.332168    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568167    3.269094   12.315461    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129485    0.789054   12.316453    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538239    1.620497   14.646974    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.961845    4.103112   14.642331    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380013    1.619346   14.617737    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811424    4.113267   14.617773    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206846    4.957140   16.933120    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.768228    2.478224   17.024703    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379677    4.943903   16.949159    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949648    2.464516   16.958081    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.576373    4.897316    9.888204    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.993033    7.393542   10.015968    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.398200    4.937107   10.026027    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794201    7.372485   10.033299    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217172    8.172387   12.337025    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796346    5.744272   12.333793    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376668    8.172499   12.324906    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989252    5.750740   12.320948    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395610    6.569896   14.621091    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796923    8.988123   14.636861    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206876    6.562280   14.625994    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622213    9.002760   14.627896    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365671   -0.021517   16.924856    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631410    7.358155   16.930024    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.538791   -0.009061   17.033263    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789559    7.348966   16.933290    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.355676    0.007352    9.919426    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.811143    2.474834    9.918897    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.898764    0.006853   10.015541    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280443    2.432062    9.994509    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.679560    3.272875   12.321474    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.265073    0.797393   12.332385    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.190927    3.282803   12.329066    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796673    0.813779   12.324475    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.218620    1.638348   14.627041    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622496    4.115490   14.649216    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697664    1.619374   14.656092    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107727    4.091418   14.666830    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533500    4.928622   16.961934    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.134956    2.467342   16.945686    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710874    4.937397   16.940960    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.304662    2.479852   17.035062    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.196609    4.932966   10.022519    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.594337    7.375797   10.018269    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.660912    4.907038    9.859178    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.137682    7.393984    9.895558    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552066    8.207505   12.335074    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.133005    5.755681   12.345642    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036671    8.206049   12.327210    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.603643    5.752384   12.334959    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.032138    6.563300   14.651752    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468474    9.001672   14.623597    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550816    6.579971   14.660759    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.968052    9.005019   14.624991    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712758   -0.030981   16.935805    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.978409    7.353144   16.933184    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863730   -0.036521   17.026212    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108444    7.352646   16.932096    ( 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 20:47:41  -186.814086  -2.55
iter:   2 20:50:31  -186.757511  -2.71  -2.41
iter:   3 20:53:14  -186.712309c -3.23  -2.53
iter:   4 20:56:06  -186.206049  -3.80  -2.45
iter:   5 20:58:50  -186.191422  -4.63  -3.04
iter:   6 21:01:31  -186.183907c -4.41  -3.16
iter:   7 21:04:15  -186.182323c -5.09  -3.30
iter:   8 21:06:58  -186.180028c -5.07  -3.39
iter:   9 21:09:43  -186.180715c -5.62  -3.53
iter:  10 21:12:27  -186.180132c -5.59  -3.55
iter:  11 21:15:03  -186.180115c -5.71  -3.61
iter:  12 21:17:41  -186.179420c -5.93  -3.65
iter:  13 21:20:20  -186.179283c -6.08  -3.80
iter:  14 21:23:04  -186.179149c -6.25  -3.86
iter:  15 21:25:50  -186.179555c -6.41  -3.93
iter:  16 21:28:33  -186.179155c -6.42  -3.96
iter:  17 21:31:23  -186.179138c -6.59  -4.04c
iter:  18 21:34:06  -186.179074c -6.63  -4.17c
iter:  19 21:36:46  -186.179004c -7.13  -4.23c
iter:  20 21:39:36  -186.178945c -7.16  -4.40c
iter:  21 21:42:24  -186.179018c -7.07  -4.51c
iter:  22 21:45:10  -186.178935c -7.66c -4.54c

Converged after 22 iterations.

Dipole moment: (-32.354548, 2.863335, 0.017946) |e|*Ang

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

Kinetic:       -339.403405
Potential:      +61.087351
External:        +0.000000
XC:             +98.418147
Entropy (-ST):   -3.604434
Local:           -4.478811
--------------------------
Free energy:   -187.981152
Extrapolated:  -186.178935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47085    1.47283
  0   478     -0.45737    1.41883
  0   479     -0.43574    1.32580
  0   480     -0.42100    1.25846

  1   477     -0.40493    1.18205
  1   478     -0.37436    1.03125
  1   479     -0.36872    1.00306
  1   480     -0.35546    0.93681


Fermi level: -0.36811

No gap

Forces in eV/Ang:
  0 Pd    0.00169    0.01150    0.00648
  1 Pd    0.01083    0.01641    0.00369
  2 Pd    0.01259    0.01113    0.01242
  3 Pd   -0.01507    0.02587    0.00359
  4 Pd   -0.01904   -0.01344    0.00887
  5 Pd   -0.01156    0.00862    0.00201
  6 Pd    0.00390   -0.00562   -0.00749
  7 Au    0.00928    0.07395    0.03205
  8 Pd    0.01136    0.02539   -0.00150
  9 Au   -0.03216   -0.03995   -0.03485
 10 Pd    0.01719    0.01620   -0.02409
 11 Pd   -0.00267   -0.04087    0.01313
 12 Pd    0.00163   -0.02475    0.02436
 13 Au   -0.01442    0.00102    0.04884
 14 Pd   -0.00041   -0.02999    0.01567
 15 Pd    0.00943   -0.00789    0.00686
 16 Au    0.02120   -0.02195   -0.04375
 17 Pd   -0.03174   -0.01456   -0.00173
 18 Pd   -0.03534   -0.01516    0.00774
 19 Pd    0.00603    0.00376    0.00645
 20 Pd    0.04114    0.01261    0.01507
 21 Pd    0.02632   -0.03068    0.03402
 22 Pd   -0.04780    0.03546    0.05047
 23 Pd   -0.05123   -0.03298   -0.01921
 24 Pd   -0.03333   -0.00267   -0.00660
 25 Pd   -0.01909    0.04496    0.03404
 26 Pd    0.03671   -0.05413   -0.02900
 27 Pd    0.05434    0.01756   -0.03406
 28 Pd    0.00640    0.01701    0.00622
 29 Pd   -0.00608    0.00252    0.02084
 30 Au   -0.00855    0.01845    0.07778
 31 Pd   -0.00037    0.01607    0.03775
 32 Au    0.00166   -0.03200   -0.07038
 33 Au   -0.00244    0.01015   -0.06955
 34 Pd   -0.01940   -0.01991   -0.01028
 35 Pd    0.00479    0.02446    0.00223
 36 Au   -0.01088    0.00289    0.01078
 37 Pd   -0.02985    0.02884    0.06195
 38 Pd    0.03117   -0.05029    0.03622
 39 Pd    0.03484    0.01278    0.03012
 40 Pd   -0.02968   -0.00231    0.00922
 41 Pd    0.01516   -0.04156   -0.02537
 42 Pd   -0.00418    0.06847    0.00363
 43 Pd    0.01203    0.01699   -0.05414
 44 Pd    0.00205   -0.01118    0.00967
 45 Pd   -0.02841   -0.01540    0.01468
 46 Pd   -0.00880   -0.02476    0.02179
 47 Au    0.02974   -0.00036    0.06252
 48 Pd    0.03284   -0.00879    0.00977
 49 Pd    0.03770   -0.00319   -0.00627
 50 Au   -0.01186   -0.00707   -0.07073
 51 Au   -0.00609    0.01441   -0.06980
 52 Pd   -0.00584    0.01119    0.00197
 53 Au    0.00319   -0.00566   -0.03615
 54 Pd    0.02244    0.01270   -0.01160
 55 Pd    0.03324   -0.03379   -0.00803
 56 Pd    0.03649    0.00481   -0.09433
 57 Pd   -0.00767    0.02961   -0.06497
 58 Pd   -0.04650   -0.04394   -0.08493
 59 Pd   -0.02687   -0.00826   -0.00935
 60 Pd   -0.00651    0.01941    0.03572
 61 Pd   -0.00205    0.02189    0.02126
 62 Au    0.00097   -0.00917    0.05519
 63 Pd    0.00208    0.01628    0.01521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688833   -0.010829   10.003862    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123184    2.429813    9.971570    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.526664   -0.016963   10.005791    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951332    2.452080   10.012467    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392854    3.273604   12.318115    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975726    0.810804   12.330239    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.567376    3.271751   12.311857    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129392    0.796365   12.320614    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538781    1.618641   14.651054    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958891    4.100090   14.640498    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384322    1.621900   14.618230    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.810830    4.107925   14.622503    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205690    4.957505   16.933640    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.767197    2.479164   17.037411    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379575    4.943189   16.949726    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949706    2.464341   16.959194    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.575959    4.896946    9.871564    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.991547    7.393111   10.018405    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.397344    4.937398   10.031267    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794520    7.374234   10.039765    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221069    8.173907   12.341938    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799021    5.741631   12.340756    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372972    8.176699   12.332076    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.981695    5.746840   12.317139    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393349    6.569503   14.618753    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798012    8.992800   14.643969    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209708    6.558639   14.622605    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622651    9.005293   14.627717    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365474   -0.021731   16.920310    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628450    7.358473   16.930295    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.537507   -0.009438   17.053730    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790068    7.349337   16.935970    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.356072    0.005363    9.901259    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.811331    2.475726    9.900057    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896805    0.006167   10.016908    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281241    2.432583    9.995739    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.679743    3.277781   12.316917    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263201    0.800314   12.341880    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.191083    3.276391   12.330193    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.798066    0.815612   12.318813    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.216029    1.638554   14.641143    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623384    4.110114   14.651487    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695091    1.625288   14.660956    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108005    4.092509   14.661590    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.534233    4.929342   16.965701    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.134229    2.465370   16.948027    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709954    4.936983   16.944531    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.305382    2.480517   17.053238    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.198270    4.933208   10.028029    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.597080    7.375873   10.021440    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.660953    4.907215    9.836690    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.138404    7.392510    9.877357    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548438    8.206694   12.332428    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.133626    5.754251   12.328531    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041192    8.208153   12.317538    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611369    5.747159   12.331864    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.033738    6.564870   14.640879    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469698    9.005352   14.618943    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548133    6.576717   14.654641    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964639    9.005754   14.627780    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.712564   -0.032626   16.937744    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.980848    7.353208   16.933521    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863699   -0.037346   17.040689    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107352    7.353022   16.932305    ( 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 21:49:28  -186.365022  -2.92
iter:   2 21:52:29  -186.727233  -3.24  -2.69
iter:   3 21:55:23  -186.361078c -3.48  -2.46
iter:   4 21:58:03  -186.203998  -4.33  -2.71
iter:   5 22:00:38  -186.200816c -4.87  -3.26
iter:   6 22:03:13  -186.197895c -5.07  -3.37
iter:   7 22:06:13  -186.196508c -5.18  -3.48
iter:   8 22:09:05  -186.196339c -5.71  -3.62
iter:   9 22:11:41  -186.196054c -5.75  -3.69
iter:  10 22:14:19  -186.197266c -5.81  -3.84
iter:  11 22:17:00  -186.195902c -5.94  -3.60
iter:  12 22:19:29  -186.195766c -6.60  -3.97
iter:  13 22:22:04  -186.195595c -6.82  -4.06c
iter:  14 22:24:44  -186.195507c -6.81  -4.12c
iter:  15 22:27:24  -186.195455c -6.92  -4.22c
iter:  16 22:30:06  -186.195338c -7.11  -4.31c
iter:  17 22:32:22  -186.195399c -7.31  -4.32c
iter:  18 22:34:26  -186.195399c -7.30  -4.36c
iter:  19 22:36:24  -186.195330c -7.33  -4.53c
iter:  20 22:38:23  -186.195331c -7.42c -4.64c

Converged after 20 iterations.

Dipole moment: (-31.707503, 3.662888, 0.017736) |e|*Ang

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

Kinetic:       -342.769232
Potential:      +63.862901
External:        +0.000000
XC:             +99.005230
Entropy (-ST):   -3.598371
Local:           -4.495045
--------------------------
Free energy:   -187.994517
Extrapolated:  -186.195331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47368    1.47450
  0   478     -0.45888    1.41519
  0   479     -0.43831    1.32659
  0   480     -0.42265    1.25498

  1   477     -0.40745    1.18265
  1   478     -0.37594    1.02716
  1   479     -0.37008    0.99786
  1   480     -0.35798    0.93746


Fermi level: -0.37050

No gap

Forces in eV/Ang:
  0 Pd   -0.00258    0.01288    0.03301
  1 Pd    0.01317    0.01475   -0.00350
  2 Pd    0.01640    0.02153    0.02022
  3 Pd   -0.00761    0.01332   -0.01015
  4 Pd   -0.01566   -0.00685    0.00741
  5 Pd   -0.00024    0.01903    0.00181
  6 Pd    0.01459   -0.02228   -0.00376
  7 Au    0.00523    0.03312    0.02755
  8 Pd    0.01658    0.02969    0.00548
  9 Au   -0.01578   -0.02625   -0.02049
 10 Pd   -0.00431    0.00614   -0.03088
 11 Pd   -0.00623   -0.02411    0.00199
 12 Pd    0.01210   -0.02973    0.02471
 13 Au   -0.00849   -0.00906    0.03264
 14 Pd   -0.00984   -0.02643    0.00579
 15 Pd    0.00295   -0.01202    0.00595
 16 Au    0.02569   -0.02728   -0.02484
 17 Pd   -0.02330   -0.01062   -0.00244
 18 Pd   -0.02429   -0.01456    0.00147
 19 Pd    0.00135   -0.00619    0.02155
 20 Pd    0.01842    0.00499    0.00953
 21 Pd    0.00950   -0.02283    0.00994
 22 Pd   -0.02742    0.01913    0.02773
 23 Pd   -0.00416   -0.01664   -0.01174
 24 Pd   -0.02633   -0.00868    0.01578
 25 Pd   -0.01993    0.02794    0.02256
 26 Pd    0.03022   -0.04565    0.00073
 27 Pd    0.06141    0.01139   -0.01951
 28 Pd    0.00527    0.01841    0.01840
 29 Pd    0.01455   -0.00334   -0.00769
 30 Au    0.00634    0.02399    0.01921
 31 Pd   -0.00055    0.00946    0.02018
 32 Au   -0.00183   -0.00850   -0.02272
 33 Au   -0.00440    0.00773   -0.01150
 34 Pd   -0.00649   -0.00986   -0.00942
 35 Pd   -0.00529    0.01623    0.00361
 36 Au   -0.01421   -0.01826    0.01699
 37 Pd   -0.02805    0.02261    0.03390
 38 Pd    0.01918   -0.03767    0.03580
 39 Pd    0.02162    0.01661    0.03347
 40 Pd   -0.01805   -0.01083   -0.01090
 41 Pd    0.01807   -0.02531   -0.01557
 42 Pd   -0.00377    0.05935    0.00828
 43 Pd    0.00708    0.02486   -0.02507
 44 Pd   -0.00947   -0.01540   -0.02081
 45 Pd   -0.02508    0.00283    0.00738
 46 Pd    0.00221   -0.01422   -0.01763
 47 Au    0.02572   -0.00350    0.02530
 48 Pd    0.02358   -0.01295    0.00437
 49 Pd    0.02759   -0.00661   -0.02297
 50 Au   -0.01420   -0.01510   -0.03725
 51 Au   -0.00503    0.02205   -0.04662
 52 Pd    0.00568    0.01943    0.00104
 53 Au   -0.00395    0.00904   -0.01173
 54 Pd    0.01642    0.01721    0.00417
 55 Pd   -0.00198   -0.01061   -0.00685
 56 Pd    0.04198   -0.00288   -0.04294
 57 Pd   -0.00633    0.01299   -0.04151
 58 Pd   -0.05426   -0.03303   -0.06168
 59 Pd   -0.03123   -0.00866    0.00679
 60 Pd   -0.01283    0.03638    0.04594
 61 Pd   -0.02441    0.01699    0.00695
 62 Au   -0.00381   -0.01307    0.01516
 63 Pd    0.00230    0.00998   -0.01983

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688275   -0.008960   10.011182    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124335    2.432060    9.970414    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.528139   -0.015304   10.011002    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951266    2.453168   10.012607    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.393120    3.270695   12.316961    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977853    0.812238   12.328249    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568320    3.271181   12.308317    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129282    0.803612   12.326935    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541247    1.619957   14.655918    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.955913    4.095806   14.637825    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386383    1.624451   14.615766    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.809137    4.101620   14.626752    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206586    4.954164   16.936648    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.766372    2.478125   17.050413    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377790    4.939999   16.950018    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949637    2.462653   16.960672    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.577644    4.893990    9.856077    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.988213    7.391740   10.020294    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.394956    4.936111   10.035664    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794578    7.374630   10.048873    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224559    8.175511   12.346959    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801041    5.737559   12.346362    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368704    8.181418   12.339660    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.977262    5.742597   12.312928    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389184    6.567579   14.619825    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797325    8.998788   14.652003    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214634    6.551665   14.621921    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.629137    9.008458   14.627200    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.365834   -0.019881   16.918804    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628506    7.358272   16.927854    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.538071   -0.007162   17.069592    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790649    7.350347   16.939182    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.356444    0.004457    9.886411    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.810734    2.476786    9.886413    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.894763    0.005362   10.017249    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280774    2.434245    9.997482    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.678746    3.279314   12.314370    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.259383    0.805132   12.351779    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192307    3.267639   12.334221    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800199    0.819320   12.316157    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212829    1.637100   14.652766    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626269    4.103535   14.652957    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692245    1.635863   14.666513    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108686    4.096584   14.655950    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533249    4.928156   16.964959    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131375    2.465051   16.950551    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710034    4.935846   16.943438    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.307640    2.480253   17.069147    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201517    4.931656   10.033078    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.602012    7.375034   10.020892    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.660162    4.905488    9.815971    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.138490    7.393355    9.858694    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545995    8.207894   12.329479    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.133100    5.754599   12.312225    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046942    8.211819   12.309338    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.616489    5.742692   12.327983    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039907    6.565329   14.630147    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.470545    9.008884   14.612879    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539790    6.571042   14.644551    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958011    9.005856   14.632740    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710528   -0.029174   16.944804    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.978925    7.354642   16.933570    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.862937   -0.039065   17.051893    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106701    7.354063   16.928130    ( 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 22:41:14  -186.488788  -2.81
iter:   2 22:43:11  -186.411622  -3.12  -2.60
iter:   3 22:45:08  -186.424483c -3.62  -2.73
iter:   4 22:47:08  -186.217375c -4.17  -2.63
iter:   5 22:49:06  -186.210506c -4.83  -3.15
iter:   6 22:51:05  -186.208369c -4.97  -3.33
iter:   7 22:53:04  -186.206627c -5.13  -3.44
iter:   8 22:55:07  -186.206370c -5.47  -3.56
iter:   9 22:57:20  -186.206823c -5.71  -3.66
iter:  10 22:59:20  -186.207059c -5.75  -3.67
iter:  11 23:01:17  -186.206039c -5.77  -3.60
iter:  12 23:03:13  -186.205866c -6.27  -3.90
iter:  13 23:05:16  -186.205707c -6.68  -3.99
iter:  14 23:07:18  -186.205795c -6.77  -4.04c
iter:  15 23:09:37  -186.205787c -6.64  -4.11c
iter:  16 23:11:59  -186.205571c -6.84  -4.11c
iter:  17 23:14:21  -186.205569c -7.08  -4.18c
iter:  18 23:16:42  -186.205464c -7.09  -4.34c
iter:  19 23:19:06  -186.205397c -7.13  -4.46c
iter:  20 23:21:48  -186.205449c -7.48c -4.54c

Converged after 20 iterations.

Dipole moment: (-31.866292, 3.814743, 0.018095) |e|*Ang

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

Kinetic:       -345.525565
Potential:      +66.142654
External:        +0.000000
XC:             +99.478854
Entropy (-ST):   -3.592789
Local:           -4.504998
--------------------------
Free energy:   -188.001843
Extrapolated:  -186.205449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47607    1.47639
  0   478     -0.45947    1.40976
  0   479     -0.44115    1.33077
  0   480     -0.42365    1.25073

  1   477     -0.40975    1.18457
  1   478     -0.37690    1.02248
  1   479     -0.37091    0.99249
  1   480     -0.36038    0.93994


Fermi level: -0.37241

No gap

Forces in eV/Ang:
  0 Pd   -0.00266    0.00565    0.04581
  1 Pd    0.00297    0.00086   -0.00413
  2 Pd    0.00532    0.01025    0.02506
  3 Pd    0.00533   -0.00256   -0.02459
  4 Pd    0.00194    0.00965   -0.00152
  5 Pd    0.00375    0.00540   -0.00002
  6 Pd    0.00421   -0.00922   -0.00498
  7 Au    0.00212   -0.01469    0.02403
  8 Pd    0.00157    0.00981    0.00775
  9 Au    0.00540    0.00589   -0.00414
 10 Pd   -0.00761   -0.00227   -0.00707
 11 Pd    0.00175    0.00095    0.00198
 12 Pd    0.00829   -0.01908    0.01384
 13 Au   -0.00013   -0.00968    0.01011
 14 Pd   -0.00974   -0.00819   -0.00377
 15 Pd    0.00239   -0.00367    0.00681
 16 Au    0.00777   -0.00664   -0.00353
 17 Pd   -0.00218   -0.00129   -0.00219
 18 Pd    0.00505   -0.00346   -0.00810
 19 Pd    0.00015   -0.00862    0.02910
 20 Pd   -0.00013   -0.00700    0.01662
 21 Pd   -0.00197   -0.00759    0.00643
 22 Pd   -0.00322   -0.00431    0.02390
 23 Pd    0.02493    0.00682    0.00150
 24 Pd   -0.00770   -0.00035    0.01978
 25 Pd   -0.01226   -0.00433    0.01688
 26 Pd    0.00682   -0.01296    0.01504
 27 Pd    0.02224   -0.00765   -0.00844
 28 Pd    0.00560    0.00892    0.02064
 29 Pd    0.01816   -0.00480   -0.02682
 30 Au    0.00437    0.00454   -0.03052
 31 Pd   -0.00212   -0.00002   -0.00604
 32 Au   -0.00350    0.01043    0.01532
 33 Au   -0.00039    0.00631    0.03012
 34 Pd    0.00940    0.00569   -0.00507
 35 Pd   -0.01079   -0.00054    0.00061
 36 Au    0.00268   -0.00684    0.00302
 37 Pd   -0.00884   -0.00566    0.01063
 38 Pd   -0.00461    0.00529    0.02451
 39 Pd    0.00141    0.00925    0.01284
 40 Pd   -0.00661   -0.00692   -0.00128
 41 Pd   -0.00487    0.00479   -0.00277
 42 Pd    0.00321    0.00872    0.01711
 43 Pd    0.00541    0.00870   -0.01749
 44 Pd   -0.00793   -0.00740   -0.03245
 45 Pd   -0.00713    0.01510    0.00114
 46 Pd    0.00363    0.00253   -0.03247
 47 Au   -0.00115   -0.00195    0.00016
 48 Pd   -0.00113   -0.00833    0.00184
 49 Pd    0.00040   -0.00339   -0.02140
 50 Au   -0.00123   -0.01159   -0.00200
 51 Au    0.00145    0.00587   -0.01992
 52 Pd    0.02025    0.01382   -0.00818
 53 Au   -0.00443   -0.00052   -0.02642
 54 Pd   -0.00552    0.01334    0.00008
 55 Pd   -0.02753    0.01182   -0.00058
 56 Pd    0.00393   -0.00343   -0.01242
 57 Pd   -0.00297    0.00366   -0.00688
 58 Pd   -0.00764   -0.00716   -0.02991
 59 Pd   -0.00402   -0.00998    0.01382
 60 Pd   -0.00491    0.02311    0.03168
 61 Pd   -0.02557   -0.00314   -0.01134
 62 Au   -0.01034   -0.00500   -0.00727
 63 Pd    0.00029    0.00268   -0.03113

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    51.640    51.640   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    274.742   274.742   1.1% |
Hamiltonian:                                35.689     0.131   0.0% |
 Atomic:                                     8.920     7.319   0.0% |
  XC Correction:                             1.601     1.601   0.0% |
 Calculate atomic Hamiltonians:             20.402    20.402   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 6.162     6.162   0.0% |
LCAO initialization:                       275.622     0.388   0.0% |
 LCAO eigensolver:                          11.125     0.003   0.0% |
  Calculate projections:                     0.200     0.200   0.0% |
  DenseAtomicCorrection:                     0.104     0.104   0.0% |
  Distribute overlap matrix:                 0.460     0.460   0.0% |
  Orbital Layouts:                           2.463     2.463   0.0% |
  Potential matrix:                          7.805     7.805   0.0% |
  Sum over cells:                            0.090     0.090   0.0% |
 LCAO to grid:                             261.639   261.639   1.0% |
 Set positions (LCAO WFS):                   2.468     0.807   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.217     1.217   0.0% |
  ST tci:                                    0.358     0.358   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                1.103     1.103   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               25339.694  1423.175   5.5% |-|
 Davidson:                               21334.972  4354.553  16.7% |------|
  Apply H:                                1839.746  1809.582   6.9% |--|
   HMM T:                                   30.164    30.164   0.1% |
  Subspace diag:                          3392.764     0.052   0.0% |
   calc_h_matrix:                         2376.602   592.704   2.3% ||
    Apply H:                              1783.898  1754.003   6.7% |--|
     HMM T:                                 29.895    29.895   0.1% |
   diagonalize:                            132.182   132.182   0.5% |
   rotate_psi:                             883.929   883.929   3.4% ||
  calc. matrices:                         7557.915  3982.713  15.3% |-----|
   Apply H:                               3575.202  3516.326  13.5% |----|
    HMM T:                                  58.876    58.876   0.2% |
  diagonalize:                            2470.725  2470.725   9.5% |---|
  rotate_psi:                             1719.269  1719.269   6.6% |--|
 Density:                                 1644.984     0.011   0.0% |
  Atomic density matrices:                   4.198     4.198   0.0% |
  Mix:                                     664.782   664.782   2.6% ||
  Multipole moments:                         0.194     0.194   0.0% |
  Pseudo density:                          975.800   975.790   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              865.455     3.547   0.0% |
  Atomic:                                  166.462   123.282   0.5% |
   XC Correction:                           43.180    43.180   0.2% |
  Calculate atomic Hamiltonians:           526.330   526.330   2.0% ||
  Communicate:                               0.476     0.476   0.0% |
  Poisson:                                   1.947     1.947   0.0% |
  XC 3D grid:                              166.694   166.694   0.6% |
 Orthonormalize:                            71.108     0.003   0.0% |
  calc_s_matrix:                            11.529    11.529   0.0% |
  inverse-cholesky:                          2.470     2.470   0.0% |
  projections:                              40.099    40.099   0.2% |
  rotate_psi_s:                             17.007    17.007   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      89.463    89.463   0.3% |
-------------------------------------------------------------------
Total:                                             26068.020 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 23:22:32 2023
