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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 18:11:14 2023
Arch:   x86_64
Pid:    85977
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: 254.07 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Au     Pd     Pd               
                 Au     Au    PPd    PPd    Pd     Pd       
                                                            
            Au     Pd    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    APd    Pd     Au                 
                          Pd     Au     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PAu    APd    PPd    Pd               
           Pd    PPd    PPd    PPd    Au                    
                                                            
            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 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 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 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 Au    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 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 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    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 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 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:18:35  -240.838125
iter:   2 18:21:10  -223.847072  -1.30  -1.20
iter:   3 18:23:37  -228.699424  -1.34  -1.27
iter:   4 18:26:22  -220.745048  -1.04  -1.28
iter:   5 18:29:02  -203.125140  -0.81  -1.38
iter:   6 18:31:44  -193.424924  -1.85  -1.72
iter:   7 18:34:23  -188.966750  -1.93  -1.80
iter:   8 18:37:28  -187.807834  -2.43  -1.83
iter:   9 18:40:05  -188.225505  -2.27  -1.92
iter:  10 18:42:44  -186.267890  -2.43  -1.99
iter:  11 18:45:25  -186.007260  -3.01  -2.13
iter:  12 18:48:06  -185.830362c -3.04  -2.17
iter:  13 18:50:54  -185.628263c -2.90  -2.23
iter:  14 18:53:46  -185.573538c -3.17  -2.32
iter:  15 18:56:29  -185.532940c -3.54  -2.37
iter:  16 18:59:07  -185.569595c -3.61  -2.43
iter:  17 19:01:47  -185.510882c -3.73  -2.45
iter:  18 19:04:22  -185.505681c -3.89  -2.51
iter:  19 19:07:03  -185.486958c -4.04  -2.57
iter:  20 19:09:45  -185.481508c -4.11  -2.63
iter:  21 19:12:25  -185.480336c -4.11  -2.71
iter:  22 19:15:07  -185.469806c -4.22  -2.80
iter:  23 19:17:53  -185.472715c -4.57  -2.95
iter:  24 19:20:25  -185.460016c -4.71  -2.98
iter:  25 19:22:57  -185.453632c -4.82  -3.10
iter:  26 19:25:34  -185.450621c -4.62  -3.22
iter:  27 19:28:10  -185.448104c -5.19  -3.34
iter:  28 19:30:43  -185.446992c -5.31  -3.41
iter:  29 19:33:19  -185.445621c -5.43  -3.50
iter:  30 19:35:54  -185.445497c -5.68  -3.46
iter:  31 19:38:32  -185.443847c -5.81  -3.59
iter:  32 19:41:12  -185.443310c -5.94  -3.72
iter:  33 19:43:56  -185.443080c -5.99  -3.83
iter:  34 19:46:36  -185.443004c -6.41  -3.87
iter:  35 19:49:18  -185.442717c -6.66  -4.00
iter:  36 19:52:02  -185.442965c -6.77  -4.01c
iter:  37 19:54:46  -185.442771c -7.23  -4.06c
iter:  38 19:57:28  -185.442767c -7.33  -4.13c
iter:  39 20:00:09  -185.442770c -7.18  -4.18c
iter:  40 20:02:53  -185.442876c -7.31  -4.26c
iter:  41 20:05:32  -185.442693c -7.26  -4.27c
iter:  42 20:08:54  -185.442899c -7.40c -4.36c

Converged after 42 iterations.

Dipole moment: (-33.893512, 0.153543, -0.007819) |e|*Ang

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

Kinetic:       -309.153655
Potential:      +35.702871
External:        +0.000000
XC:             +94.277087
Entropy (-ST):   -3.591275
Local:           -4.473564
--------------------------
Free energy:   -187.238537
Extrapolated:  -185.442899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44981    1.45887
  0   478     -0.44283    1.43086
  0   479     -0.42774    1.36751
  0   480     -0.40707    1.27492

  1   477     -0.37861    1.13896
  1   478     -0.36322    1.06283
  1   479     -0.33664    0.93012
  1   480     -0.33315    0.91278


Fermi level: -0.35064

No gap

Forces in eV/Ang:
  0 Pd    0.08008    0.23526   -0.05092
  1 Pd   -0.07897   -0.08709   -0.04704
  2 Pd    0.01728   -0.02398    0.07945
  3 Pd    0.09693   -0.04194   -0.03326
  4 Pd    0.24443   -0.06498   -0.08194
  5 Pd    0.10027   -0.17583    0.05214
  6 Au   -0.00372   -0.26847   -0.20860
  7 Pd   -0.00485    0.01614    0.05565
  8 Pd   -0.06823   -0.26581    0.05203
  9 Au    0.29802   -0.06326   -0.01489
 10 Pd    0.10723   -0.18312   -0.07372
 11 Pd   -0.03838    0.02802   -0.10978
 12 Pd   -0.28403    0.16697    0.05847
 13 Pd   -0.13750   -0.02594   -0.07222
 14 Pd    0.28829   -0.08558    0.06337
 15 Pd    0.06186   -0.21701    0.02690
 16 Pd    0.02348   -0.07427   -0.19196
 17 Au   -0.10425   -0.06633   -0.64067
 18 Pd   -0.04981   -0.14253    0.02645
 19 Pd    0.16289    0.07961   -0.07796
 20 Pd    0.20189    0.02245    0.08750
 21 Pd    0.01170   -0.08174    0.19910
 22 Au    0.15640    0.09530    0.23607
 23 Pd    0.16681   -0.03439    0.05043
 24 Pd    0.24001   -0.01624   -0.09224
 25 Pd    0.22224   -0.01568   -0.08549
 26 Pd   -0.10838    0.17958   -0.10494
 27 Pd   -0.03081    0.01672   -0.10948
 28 Pd   -0.07229    0.11593   -0.11894
 29 Pd   -0.22310    0.15239   -0.07802
 30 Pd    0.15365   -0.00311   -0.10710
 31 Pd    0.20917   -0.12672   -0.07893
 32 Pd    0.00279    0.00347    0.11420
 33 Pd   -0.08558   -0.14646    0.08558
 34 Pd   -0.10098    0.15009    0.07474
 35 Pd    0.09000   -0.14339    0.09419
 36 Pd   -0.17584   -0.22216   -0.10447
 37 Pd   -0.09288    0.16096    0.05912
 38 Pd   -0.07097   -0.18300    0.04596
 39 Pd   -0.00359    0.00465    0.03897
 40 Pd   -0.23564   -0.22151   -0.26557
 41 Au   -0.18296    0.08517   -0.44769
 42 Pd    0.18804   -0.11604   -0.39082
 43 Pd   -0.06551   -0.19125   -0.11984
 44 Au    0.09549   -0.29164    0.64404
 45 Pd    0.20239   -0.15596    0.00729
 46 Au   -0.08606    0.07016    0.66525
 47 Au   -0.21449   -0.14227    0.64945
 48 Au   -0.00129    0.01096   -0.41550
 49 Pd    0.04869    0.16833    0.06616
 50 Pd    0.04333   -0.03276   -0.04980
 51 Pd   -0.14518    0.09770   -0.05418
 52 Pd   -0.22380    0.22596    0.19652
 53 Au   -0.13734    0.21958   -0.00193
 54 Pd   -0.07773    0.15610    0.04283
 55 Pd   -0.06398    0.15217    0.04066
 56 Pd   -0.14119    0.30182   -0.23110
 57 Pd   -0.03463    0.16275   -0.21304
 58 Pd   -0.01261    0.23002   -0.36453
 59 Pd   -0.16934    0.09658   -0.28059
 60 Au    0.21205   -0.00390    0.44653
 61 Au    0.21996    0.02467    0.46066
 62 Pd   -0.22299    0.12536   -0.01545
 63 Au   -0.20765    0.35918    0.46398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710280    0.023526    9.994908    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113139    2.448664    9.995296    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541528   -0.002398   10.007945    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968258    2.453178    9.996674    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.401773    3.269999   12.308639    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968592    0.801541   12.322047    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539428    3.249649   12.295973    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120551    0.820738   12.322398    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532977    1.611667   14.638868    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.988367    4.089294   14.632177    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388052    1.619936   14.626293    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792256    4.098422   14.622687    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.186456    4.931441   16.956345    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782343    2.454778   16.943275    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.406158    4.906186   16.956835    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.964751    2.435671   16.953187    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542149    4.907317    9.980804    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.948140    7.365484    9.935933    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372349    4.900491   10.002645    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.812383    7.380077    9.992204    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235047    8.193485   12.325583    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797264    5.725694   12.336743    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.392969    8.200770   12.340439    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.975246    5.730429   12.321876    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.401331    6.551368   14.624441    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.818317    9.008796   14.625116    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204020    6.570950   14.623171    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630542    9.012036   14.622717    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370100    0.011593   16.938604    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611313    7.387355   16.942696    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.555165   -0.000311   16.939788    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.817011    7.359444   16.942605    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377609    0.000347   10.011420    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787535    2.442726   10.008558    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854645    0.015009   10.007474    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292507    2.443033   10.009419    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684688    3.254280   12.306386    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274219    0.835220   12.322744    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207761    3.258196   12.321429    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795735    0.819589   12.320729    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.191294    1.616097   14.607108    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.615327    4.104137   14.588896    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721076    1.626644   14.594583    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114485    4.076496   14.621681    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.549350    4.885580   17.014901    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.141275    2.441776   16.951226    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.693666    4.921760   17.017022    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.262058    2.443145   17.015443    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214729    4.915840    9.958450    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638492    7.388949   10.006616    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706605    4.911468    9.995020    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.106518    7.381886    9.994582    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.517420    8.213836   12.336485    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.107303    5.755827   12.316639    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044614    8.206850   12.321116    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627225    5.749085   12.320898    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038268    6.583174   14.610556    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467689    9.026639   14.612361    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538540    6.575994   14.597212    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.941631    9.020022   14.605606    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.723477   -0.000390   16.995150    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.980561    7.374583   16.996564    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.842444    0.012536   16.948952    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.100271    7.408035   16.996896    ( 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 20:13:04  -198.863415  -1.40
iter:   2 20:15:47  -206.046313  -1.39  -1.79
iter:   3 20:18:28  -193.473947  -1.83  -1.72
iter:   4 20:21:08  -187.804803  -2.36  -1.92
iter:   5 20:23:43  -186.221378  -2.84  -2.19
iter:   6 20:26:17  -185.991262  -3.26  -2.44
iter:   7 20:29:02  -185.865994c -3.50  -2.53
iter:   8 20:31:48  -185.816942c -3.87  -2.68
iter:   9 20:34:31  -185.793654c -3.72  -2.80
iter:  10 20:37:11  -185.787347c -4.14  -2.94
iter:  11 20:39:59  -185.778839c -4.74  -3.04
iter:  12 20:42:28  -185.776333c -5.11  -3.12
iter:  13 20:45:07  -185.778353c -4.87  -3.17
iter:  14 20:48:33  -185.774924c -4.95  -3.21
iter:  15 20:51:29  -185.772675c -5.11  -3.29
iter:  16 20:54:23  -185.773535c -5.51  -3.46
iter:  17 20:57:09  -185.772034c -5.65  -3.48
iter:  18 21:00:01  -185.771550c -5.72  -3.55
iter:  19 21:03:03  -185.771788c -5.73  -3.67
iter:  20 21:06:00  -185.771034c -6.06  -3.68
iter:  21 21:09:00  -185.770983c -6.18  -3.76
iter:  22 21:11:57  -185.771411c -6.15  -3.86
iter:  23 21:14:53  -185.770851c -6.32  -3.85
iter:  24 21:17:52  -185.770975c -6.51  -3.98
iter:  25 21:20:49  -185.771048c -6.85  -4.05c
iter:  26 21:23:40  -185.770872c -6.80  -4.08c
iter:  27 21:26:36  -185.771007c -6.97  -4.09c
iter:  28 21:29:22  -185.771173c -7.12  -4.19c
iter:  29 21:32:19  -185.771040c -7.21  -4.19c
iter:  30 21:35:15  -185.771136c -7.54c -4.28c

Converged after 30 iterations.

Dipole moment: (-34.422608, -2.787354, -0.020694) |e|*Ang

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

Kinetic:       -331.072347
Potential:      +54.843617
External:        +0.000000
XC:             +96.664735
Entropy (-ST):   -3.594031
Local:           -4.410126
--------------------------
Free energy:   -187.568152
Extrapolated:  -185.771136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45354    1.45309
  0   478     -0.44688    1.42625
  0   479     -0.42868    1.34902
  0   480     -0.40993    1.26413

  1   477     -0.38599    1.14972
  1   478     -0.36561    1.04890
  1   479     -0.34577    0.94979
  1   480     -0.33583    0.90038


Fermi level: -0.35582

No gap

Forces in eV/Ang:
  0 Pd    0.00145    0.01726    0.04297
  1 Pd   -0.01474   -0.03415   -0.06609
  2 Pd    0.00881    0.02223    0.09272
  3 Pd    0.04691   -0.06303   -0.02457
  4 Pd    0.05328   -0.08442   -0.03385
  5 Pd    0.04964   -0.01150    0.02127
  6 Au    0.04168    0.00261   -0.03672
  7 Pd    0.03801   -0.05855   -0.05579
  8 Pd    0.08102   -0.03883   -0.02219
  9 Au   -0.07391   -0.04227    0.07421
 10 Pd   -0.02917   -0.05152   -0.06686
 11 Pd    0.05847   -0.04967   -0.01517
 12 Pd   -0.02195    0.00996   -0.06643
 13 Pd   -0.06409    0.01043   -0.10375
 14 Pd    0.07575   -0.04460    0.03231
 15 Pd    0.05503   -0.09771   -0.03169
 16 Pd   -0.01273   -0.03069   -0.04459
 17 Au   -0.00750    0.05156   -0.18973
 18 Pd    0.00220   -0.03285    0.04178
 19 Pd    0.01675    0.03701    0.05801
 20 Pd    0.05250    0.00598   -0.02360
 21 Pd    0.09630   -0.04238   -0.08141
 22 Au   -0.04413    0.00854   -0.19890
 23 Pd    0.01004    0.02917   -0.11638
 24 Pd    0.00898    0.05729    0.11774
 25 Pd    0.02500    0.01034    0.09739
 26 Pd   -0.00154    0.05649   -0.03778
 27 Pd    0.03027    0.02827   -0.01940
 28 Pd   -0.06139    0.05997   -0.10420
 29 Pd   -0.08301    0.05393   -0.08839
 30 Pd    0.08035   -0.03763   -0.04053
 31 Pd    0.07554   -0.00693   -0.04405
 32 Pd    0.00018    0.01318    0.07245
 33 Pd    0.00079   -0.05702    0.02797
 34 Pd   -0.01207    0.02555    0.08113
 35 Pd   -0.01449   -0.03149    0.02243
 36 Pd   -0.03090    0.01406   -0.13828
 37 Pd   -0.04252   -0.01985   -0.05598
 38 Pd   -0.06676   -0.01120   -0.17095
 39 Pd   -0.04658    0.00730   -0.06121
 40 Pd    0.01671    0.01570    0.03989
 41 Au    0.00732   -0.04154    0.21439
 42 Pd   -0.06923   -0.06573    0.07574
 43 Pd    0.00611    0.02299    0.07119
 44 Au    0.04437    0.01698    0.18327
 45 Pd   -0.00111   -0.06199   -0.04173
 46 Au   -0.09116    0.00125    0.17108
 47 Au   -0.04756    0.03443    0.11890
 48 Au    0.00651   -0.02638   -0.15073
 49 Pd    0.03060    0.05796    0.04916
 50 Pd    0.00575   -0.01893    0.01337
 51 Pd   -0.04469    0.06783   -0.00764
 52 Pd    0.01453    0.09008   -0.17529
 53 Au    0.00860   -0.06985   -0.10673
 54 Pd   -0.02062    0.10675   -0.03508
 55 Pd   -0.09482    0.04082   -0.18031
 56 Pd   -0.02647    0.08065    0.14148
 57 Pd   -0.08141   -0.00661    0.03478
 58 Pd    0.01409    0.01302    0.18070
 59 Pd    0.02153    0.04698    0.13472
 60 Au    0.05591   -0.00677    0.11513
 61 Au    0.00712   -0.03233    0.10999
 62 Pd   -0.04560    0.02953   -0.07233
 63 Au   -0.00713    0.02919    0.12661

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711689    0.029117    9.998907    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110264    2.443499    9.987192    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542780   -0.000293   10.019523    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975000    2.445496    9.993415    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.411523    3.259572   12.303587    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975691    0.797518   12.325231    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.544018    3.245757   12.288628    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124714    0.814459   12.317044    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540949    1.603195   14.637204    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.984768    4.083594   14.640220    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386471    1.611336   14.617688    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798178    4.093320   14.619284    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.179582    4.935154   16.949848    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.773054    2.455537   16.930580    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.419097    4.899879   16.961426    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971852    2.421393   16.950073    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541096    4.902737    9.972840    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.945679    7.370200    9.904792    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371818    4.894606   10.007716    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.816789    7.385446    9.997458    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.244047    8.194502   12.324315    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808185    5.719694   12.330767    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390485    8.203208   12.321937    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.978965    5.733146   12.309684    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.406072    6.557504   14.636134    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.824568    9.009705   14.634644    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202159    6.580048   14.617323    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633437    9.015450   14.618848    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362128    0.020087   16.925130    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.598580    7.395743   16.931623    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.566520   -0.004556   16.933599    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.828695    7.356696   16.936463    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377672    0.001871   10.021279    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786290    2.434085   10.013012    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851725    0.020197   10.017685    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292294    2.437287   10.013389    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.678502    3.252387   12.289338    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.268030    0.835514   12.317423    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.199209    3.254096   12.303080    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790485    0.820475   12.314510    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.189485    1.614396   14.607419    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.613292    4.100832   14.605828    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716286    1.617505   14.596940    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114145    4.076079   14.627753    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.555786    4.882929   17.045375    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.144304    2.432433   16.946687    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.682160    4.922993   17.046467    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.253412    2.444767   17.038822    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.215435    4.913070    9.935167    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642663    7.398036   10.013129    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707922    4.908847    9.995735    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.099272    7.390972    9.992887    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.515553    8.227402   12.319999    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.106122    5.751459   12.304707    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041103    8.221187   12.317870    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615654    5.756008   12.301425    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.033115    6.596872   14.622732    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458070    9.028437   14.612920    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539915    6.581030   14.611683    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.941394    9.026766   14.616257    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.733016   -0.001206   17.014947    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.984783    7.371362   17.016008    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.833884    0.017783   16.940645    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.096240    7.416887   17.018245    ( 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 21:39:20  -189.388329  -2.05
iter:   2 21:41:57  -194.423129  -1.91  -2.08
iter:   3 21:44:36  -188.101846  -2.29  -1.91
iter:   4 21:47:17  -186.111165  -3.06  -2.18
iter:   5 21:49:58  -185.878894  -3.62  -2.64
iter:   6 21:52:37  -185.849600c -4.04  -2.89
iter:   7 21:55:20  -185.842942c -4.61  -2.99
iter:   8 21:58:01  -185.834163c -4.48  -3.08
iter:   9 22:00:43  -185.844967c -4.65  -3.20
iter:  10 22:03:24  -185.829158c -4.87  -3.12
iter:  11 22:06:06  -185.828422c -5.40  -3.41
iter:  12 22:08:48  -185.828200c -5.81  -3.48
iter:  13 22:11:29  -185.827718c -5.49  -3.53
iter:  14 22:14:13  -185.827690c -5.70  -3.65
iter:  15 22:16:58  -185.829177c -5.89  -3.68
iter:  16 22:19:39  -185.827464c -6.10  -3.63
iter:  17 22:22:45  -185.827324c -6.34  -3.77
iter:  18 22:26:31  -185.827431c -6.12  -3.89
iter:  19 22:29:27  -185.827043c -6.17  -3.96
iter:  20 22:32:11  -185.827009c -6.67  -4.16c
iter:  21 22:34:53  -185.827268c -6.78  -4.21c
iter:  22 22:37:37  -185.827003c -7.21  -4.18c
iter:  23 22:40:20  -185.827046c -7.11  -4.32c
iter:  24 22:43:02  -185.827084c -7.05  -4.43c
iter:  25 22:45:44  -185.827076c -7.59c -4.54c

Converged after 25 iterations.

Dipole moment: (-35.629916, -4.018350, -0.025768) |e|*Ang

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

Kinetic:       -333.034657
Potential:      +56.334993
External:        +0.000000
XC:             +97.158203
Entropy (-ST):   -3.594293
Local:           -4.488469
--------------------------
Free energy:   -187.624223
Extrapolated:  -185.827076

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45522    1.44425
  0   478     -0.45039    1.42465
  0   479     -0.43133    1.34351
  0   480     -0.41211    1.25612

  1   477     -0.38963    1.14844
  1   478     -0.36786    1.04066
  1   479     -0.34923    0.94761
  1   480     -0.33872    0.89537


Fermi level: -0.35972

No gap

Forces in eV/Ang:
  0 Pd   -0.01450   -0.02551   -0.01547
  1 Pd    0.02459   -0.00261   -0.06462
  2 Pd    0.00846    0.02609    0.03275
  3 Pd    0.00545   -0.03517   -0.03226
  4 Pd   -0.06113    0.00192    0.03893
  5 Pd   -0.02200    0.06216    0.00070
  6 Au    0.01995    0.03145    0.02217
  7 Pd    0.01249   -0.01122    0.01940
  8 Pd    0.01109    0.04279   -0.06036
  9 Au   -0.05434    0.04112    0.01407
 10 Pd   -0.01702    0.04218   -0.07417
 11 Pd    0.00090   -0.01428   -0.05109
 12 Pd    0.03677   -0.01725   -0.02988
 13 Pd   -0.01221    0.00960   -0.05868
 14 Pd   -0.02231   -0.01737    0.02074
 15 Pd   -0.00341    0.00371   -0.00385
 16 Pd   -0.00172   -0.00735   -0.03714
 17 Au   -0.00091    0.01721   -0.11228
 18 Pd    0.00993    0.00736    0.01215
 19 Pd   -0.00260   -0.00302    0.02235
 20 Pd   -0.04953    0.01556    0.00802
 21 Pd    0.00921    0.00364   -0.06366
 22 Au   -0.04809   -0.04838   -0.02592
 23 Pd   -0.01607    0.04036   -0.02381
 24 Pd   -0.06104    0.02446    0.00910
 25 Pd   -0.06689    0.01151    0.00379
 26 Pd    0.03715   -0.03362   -0.07570
 27 Pd    0.00112    0.00003   -0.03324
 28 Pd   -0.01003   -0.00731   -0.02346
 29 Pd    0.01739   -0.00390   -0.02037
 30 Pd    0.01312   -0.01162    0.02563
 31 Pd   -0.01463    0.02100    0.03075
 32 Pd   -0.00869    0.01668   -0.02665
 33 Pd    0.01297   -0.00549   -0.07191
 34 Pd    0.01592   -0.00770   -0.02137
 35 Pd   -0.02901    0.00530   -0.06494
 36 Pd   -0.00142    0.04252    0.03641
 37 Pd    0.00552   -0.02730    0.02241
 38 Pd    0.04365    0.05020   -0.04378
 39 Pd    0.00208    0.00036    0.01487
 40 Pd    0.05133    0.05364    0.02051
 41 Au    0.07455   -0.00247    0.04012
 42 Pd   -0.04927    0.00292    0.07823
 43 Pd   -0.01572    0.05705    0.06776
 44 Au   -0.00929    0.01274    0.08355
 45 Pd   -0.02437    0.01356   -0.04150
 46 Au    0.00134    0.01043    0.07591
 47 Au   -0.00288    0.00939    0.05748
 48 Au    0.00174   -0.00966   -0.12812
 49 Pd    0.00542    0.00748   -0.02672
 50 Pd   -0.01000   -0.00256   -0.04323
 51 Pd    0.00050    0.01611   -0.02648
 52 Pd    0.04707   -0.05573   -0.05628
 53 Au    0.01519    0.00725    0.05823
 54 Pd    0.04952   -0.05222    0.02061
 55 Pd    0.00623   -0.05203   -0.02453
 56 Pd    0.02716   -0.06890    0.06141
 57 Pd    0.01661   -0.06666    0.01941
 58 Pd   -0.00386   -0.01904    0.11325
 59 Pd    0.04719   -0.03179    0.08659
 60 Au   -0.01002   -0.01464    0.07105
 61 Au   -0.00907   -0.00814    0.06720
 62 Pd    0.01782   -0.00394   -0.02993
 63 Au    0.00132   -0.04290    0.07566

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710673    0.028558    9.997905    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112100    2.441445    9.977126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544196    0.003278   10.026846    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977854    2.439079    9.988557    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.407854    3.256756   12.306544    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975376    0.803122   12.326382    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.547603    3.247335   12.288435    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127290    0.811522   12.318176    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544098    1.604922   14.629777    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.978594    4.086721   14.643971    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384476    1.613308   14.606235    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799694    4.090379   14.611814    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.180937    4.934792   16.944806    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.768543    2.456774   16.919896    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.421098    4.895766   16.965390    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.973593    2.417120   16.948900    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540710    4.900328    9.965473    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.944473    7.373224    9.880390    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372650    4.893316   10.010626    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.818343    7.386850   10.001189    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.241383    8.196725   12.325308    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812234    5.718188   12.322427    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.384751    8.198485   12.314936    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.978744    5.738539   12.303819    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.401066    6.561984   14.639932    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.819188    9.011254   14.637262    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205639    6.579215   14.606285    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634209    9.016431   14.613386    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358507    0.021963   16.918245    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.596326    7.398154   16.925919    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.571755   -0.007083   16.934560    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.830941    7.357934   16.938167    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376664    0.004283   10.021202    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787143    2.430511   10.005974    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852420    0.021295   10.018164    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289158    2.435783   10.007091    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.675941    3.256013   12.288713    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.266650    0.833018   12.318938    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201848    3.258220   12.293177    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789325    0.820774   12.314800    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.194129    1.619404   14.608819    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.620873    4.100022   14.613207    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709933    1.614933   14.605240    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111899    4.081964   14.636944    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.556792    4.882503   17.066184    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143062    2.430907   16.940558    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.678898    4.924864   17.066182    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.249859    2.445713   17.054658    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.215825    4.911228    9.911919    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644624    7.402060   10.011950    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707262    4.907705    9.990552    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.096789    7.395724    9.989045    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.519724    8.225313   12.309740    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.107037    5.752101   12.308482    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045752    8.219425   12.319652    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.613054    5.752282   12.293499    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.034388    6.593568   14.632312    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457352    9.021650   14.614479    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539766    6.581075   14.627493    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946243    9.025173   14.628227    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.735256   -0.003187   17.030589    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.985758    7.369640   17.031156    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.832789    0.019240   16.934801    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.094442    7.415646   17.034923    ( 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 22:49:39  -186.126073  -2.77
iter:   2 22:52:21  -185.989712  -3.11  -2.58
iter:   3 22:55:03  -185.904176c -3.90  -2.82
iter:   4 22:57:44  -185.881991c -4.34  -2.92
iter:   5 23:00:25  -185.858609c -4.73  -3.01
iter:   6 23:03:06  -185.855690c -4.84  -3.32
iter:   7 23:05:46  -185.854461c -5.22  -3.46
iter:   8 23:08:25  -185.853922c -5.46  -3.56
iter:   9 23:11:05  -185.854037c -5.82  -3.64
iter:  10 23:13:48  -185.857659c -5.52  -3.70
iter:  11 23:16:30  -185.853744c -5.62  -3.52
iter:  12 23:19:14  -185.853769c -6.20  -3.74
iter:  13 23:21:58  -185.853617c -6.51  -3.95
iter:  14 23:24:45  -185.853557c -6.65  -4.00
iter:  15 23:27:31  -185.853597c -6.66  -4.10c
iter:  16 23:30:18  -185.853716c -6.65  -4.15c
iter:  17 23:33:06  -185.853385c -6.99  -4.14c
iter:  18 23:35:54  -185.853480c -7.15  -4.26c
iter:  19 23:38:43  -185.853397c -7.41c -4.41c

Converged after 19 iterations.

Dipole moment: (-37.024137, -4.425287, -0.026636) |e|*Ang

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

Kinetic:       -337.482551
Potential:      +60.070592
External:        +0.000000
XC:             +97.856822
Entropy (-ST):   -3.588689
Local:           -4.503916
--------------------------
Free energy:   -187.647742
Extrapolated:  -185.853397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45708    1.43869
  0   478     -0.45343    1.42383
  0   479     -0.43370    1.33968
  0   480     -0.41540    1.25635

  1   477     -0.39190    1.14368
  1   478     -0.37036    1.03700
  1   479     -0.35167    0.94363
  1   480     -0.34098    0.89054


Fermi level: -0.36296

No gap

Forces in eV/Ang:
  0 Pd   -0.00368   -0.01343   -0.01833
  1 Pd    0.01339    0.01144   -0.01095
  2 Pd   -0.00306    0.00506   -0.01061
  3 Pd   -0.00748    0.01274   -0.03231
  4 Pd   -0.03280    0.05473   -0.00176
  5 Pd   -0.01427    0.01062   -0.02633
  6 Au   -0.05366    0.05727   -0.00900
  7 Pd   -0.05459    0.04150    0.03029
  8 Pd   -0.04824    0.04494   -0.01080
  9 Au   -0.02225    0.07316    0.02159
 10 Pd    0.01472    0.03335   -0.01942
 11 Pd   -0.01699    0.04319   -0.04804
 12 Pd    0.01665   -0.00411   -0.02424
 13 Pd    0.00978   -0.00296   -0.02464
 14 Pd   -0.02786    0.00569   -0.00393
 15 Pd   -0.03011    0.03276    0.00158
 16 Pd    0.00166    0.00661   -0.00498
 17 Au    0.00362   -0.01884   -0.06612
 18 Pd   -0.00031    0.01037   -0.00203
 19 Pd   -0.00137   -0.01441   -0.01538
 20 Pd   -0.03402    0.00302    0.01047
 21 Pd   -0.02410   -0.00332   -0.03789
 22 Au   -0.03601   -0.02039    0.02590
 23 Pd   -0.03459    0.02261    0.00100
 24 Pd   -0.02925   -0.01884   -0.00776
 25 Pd   -0.05594    0.00263   -0.00163
 26 Pd   -0.00551   -0.04148   -0.03651
 27 Pd   -0.01543   -0.01674   -0.02987
 28 Pd    0.02883   -0.02386   -0.00305
 29 Pd    0.02798   -0.02517    0.00136
 30 Pd   -0.02723    0.01554    0.01788
 31 Pd   -0.02326   -0.00516    0.01383
 32 Pd   -0.00112   -0.00010   -0.03895
 33 Pd    0.00196    0.02066   -0.05570
 34 Pd    0.01215   -0.00993   -0.04059
 35 Pd    0.00309    0.00812   -0.04862
 36 Pd    0.04821   -0.00431    0.03810
 37 Pd    0.02740   -0.00766    0.03845
 38 Pd    0.04229    0.03817   -0.01308
 39 Pd    0.04510   -0.00815    0.02262
 40 Pd    0.03600    0.02127   -0.01152
 41 Au    0.03526    0.00018   -0.00008
 42 Pd   -0.00777    0.02206    0.04687
 43 Pd    0.00383    0.03317    0.05591
 44 Au   -0.01658   -0.00834    0.03578
 45 Pd   -0.01915    0.02343   -0.02660
 46 Au    0.02301   -0.00677    0.04629
 47 Au    0.01195   -0.00339    0.03556
 48 Au   -0.00106    0.00967   -0.07769
 49 Pd   -0.00779   -0.00974   -0.02754
 50 Pd    0.00546    0.00551   -0.02424
 51 Pd    0.01169   -0.02153   -0.01836
 52 Pd    0.04492   -0.06948    0.02532
 53 Au    0.02205    0.00068    0.03720
 54 Pd    0.02312   -0.06362    0.02063
 55 Pd    0.03368   -0.04515   -0.00994
 56 Pd    0.03596   -0.06993    0.03161
 57 Pd    0.06108   -0.04041    0.00442
 58 Pd   -0.00380   -0.01092    0.07203
 59 Pd    0.01651   -0.04316    0.02855
 60 Au   -0.01478    0.00431    0.04313
 61 Au   -0.01196   -0.00609    0.04186
 62 Pd    0.01262   -0.01779   -0.00470
 63 Au    0.00968   -0.02101    0.04074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709834    0.027195    9.995309    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114628    2.441187    9.968421    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544667    0.006408   10.031372    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979541    2.436257    9.979975    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.402676    3.262137   12.306568    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974437    0.806839   12.323247    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.541445    3.256993   12.285224    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120377    0.815548   12.322522    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539479    1.611497   14.623862    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.970757    4.099254   14.651368    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385520    1.617972   14.595320    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799015    4.094960   14.599312    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.182963    4.934692   16.936663    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.765848    2.457085   16.907514    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.420280    4.893251   16.967735    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971034    2.417274   16.947832    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540534    4.899211    9.959233    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.943970    7.372712    9.850258    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372916    4.893121   10.012906    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.819817    7.386341   10.001742    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236347    8.198558   12.327202    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812762    5.715518   12.310392    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.375174    8.193238   12.311296    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973594    5.745671   12.298170    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394641    6.562495   14.643332    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.808462    9.012687   14.640594    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206063    6.573869   14.593376    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632702    9.014899   14.604820    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359721    0.020816   16.911216    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.597044    7.397001   16.920758    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.572355   -0.006724   16.936644    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.830773    7.357109   16.939931    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.375990    0.005816   10.016877    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787656    2.430267    9.994131    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854180    0.021299   10.013947    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288018    2.435138    9.996684    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.681427    3.256778   12.290841    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.269169    0.830462   12.324851    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208282    3.265824   12.281711    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795091    0.819758   12.317247    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202200    1.625196   14.607820    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.630185    4.098814   14.621139    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704230    1.615281   14.618032    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111393    4.090473   14.652400    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.555965    4.880454   17.089280    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.139815    2.431980   16.931979    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.678485    4.924898   17.090247    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.248204    2.446088   17.073576    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216007    4.911279    9.882126    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645240    7.404453   10.008237    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708137    4.907468    9.984117    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.095904    7.396541    9.983694    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529039    8.215666   12.304894    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.111005    5.751356   12.313778    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051155    8.211153   12.323204    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.614733    5.744391   12.283273    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039933    6.583227   14.645393    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465008    9.011822   14.616263    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539388    6.580304   14.651077    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951468    9.018665   14.641647    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.736000   -0.003632   17.049967    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.985087    7.366988   17.049985    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.832487    0.018132   16.929165    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.094361    7.413364   17.054768    ( 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 23:42:53  -186.419100  -2.50
iter:   2 23:45:41  -186.412446  -2.82  -2.44
iter:   3 23:48:30  -186.509764c -3.19  -2.51
iter:   4 23:51:21  -185.911949  -3.70  -2.40
iter:   5 23:54:10  -185.887055  -4.54  -2.93
iter:   6 23:56:56  -185.877048c -4.52  -3.12
iter:   7 23:59:44  -185.875629c -4.89  -3.30
iter:   8 00:02:31  -185.874345c -5.23  -3.40
iter:   9 00:05:19  -185.873600c -5.40  -3.50
iter:  10 00:08:04  -185.875519c -5.39  -3.64
iter:  11 00:10:53  -185.873888c -5.77  -3.63
iter:  12 00:13:43  -185.873414c -6.27  -3.77
iter:  13 00:16:34  -185.873561c -6.28  -3.89
iter:  14 00:19:22  -185.873072c -6.22  -3.98
iter:  15 00:22:13  -185.872940c -6.46  -4.07c
iter:  16 00:25:00  -185.872955c -6.89  -4.28c
iter:  17 00:27:49  -185.872879c -7.18  -4.35c
iter:  18 00:30:25  -185.872861c -7.07  -4.38c
iter:  19 00:33:08  -185.872911c -7.31  -4.51c
iter:  20 00:35:53  -185.872844c -7.51c -4.61c

Converged after 20 iterations.

Dipole moment: (-38.830111, -4.716233, -0.026585) |e|*Ang

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

Kinetic:       -341.366284
Potential:      +63.169472
External:        +0.000000
XC:             +98.626504
Entropy (-ST):   -3.580252
Local:           -4.512410
--------------------------
Free energy:   -187.662970
Extrapolated:  -185.872844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45947    1.43780
  0   478     -0.45587    1.42316
  0   479     -0.43551    1.33612
  0   480     -0.41814    1.25700

  1   477     -0.39295    1.13606
  1   478     -0.37300    1.03717
  1   479     -0.35346    0.93957
  1   480     -0.34247    0.88501


Fermi level: -0.36556

No gap

Forces in eV/Ang:
  0 Pd    0.00081   -0.00869    0.00662
  1 Pd   -0.00211    0.00970    0.02395
  2 Pd   -0.01307   -0.00874   -0.00739
  3 Pd   -0.01668    0.03781    0.01515
  4 Pd   -0.02482    0.02351   -0.03563
  5 Pd   -0.00764   -0.00086   -0.03079
  6 Au    0.00139    0.00161    0.00148
  7 Pd   -0.03862    0.01682    0.00832
  8 Pd   -0.01747    0.01682    0.00749
  9 Au    0.00528    0.00179   -0.02013
 10 Pd   -0.00191    0.00899    0.02395
 11 Pd   -0.01079    0.03277   -0.01586
 12 Pd    0.00195   -0.00544   -0.02229
 13 Pd    0.02638   -0.00185   -0.02402
 14 Pd   -0.02129    0.01874   -0.01427
 15 Pd   -0.02535    0.02314   -0.03112
 16 Pd   -0.00110    0.01830   -0.00061
 17 Au    0.00870   -0.01765   -0.00172
 18 Pd   -0.00410    0.00392   -0.03541
 19 Pd   -0.00777   -0.00396   -0.02172
 20 Pd   -0.02066    0.00028   -0.01417
 21 Pd   -0.03183    0.02755   -0.01793
 22 Au    0.03108    0.00886    0.02655
 23 Pd   -0.02093   -0.01284    0.03353
 24 Pd    0.01538   -0.01889   -0.02412
 25 Pd    0.00231   -0.00757    0.00249
 26 Pd   -0.01600   -0.00603    0.00674
 27 Pd   -0.01673   -0.00448    0.00893
 28 Pd    0.01423   -0.02325   -0.03278
 29 Pd    0.01923   -0.01743   -0.00545
 30 Pd   -0.03179    0.01513   -0.03253
 31 Pd   -0.02036   -0.00398   -0.01542
 32 Pd    0.01718   -0.01067    0.00833
 33 Pd   -0.00238    0.02138    0.00383
 34 Pd    0.00383   -0.01130   -0.01304
 35 Pd    0.02218    0.01109   -0.00479
 36 Pd    0.01722   -0.01759    0.02583
 37 Pd    0.01585    0.01269    0.00663
 38 Pd    0.02034   -0.00509    0.00256
 39 Pd    0.03135   -0.00539   -0.02441
 40 Pd   -0.00206   -0.00124   -0.01168
 41 Au   -0.01378    0.00308   -0.04052
 42 Pd    0.01346    0.02349    0.01465
 43 Pd    0.01569    0.00363    0.00581
 44 Au   -0.01105   -0.00512    0.03363
 45 Pd   -0.00860    0.01017    0.03690
 46 Au    0.01715   -0.01198    0.03356
 47 Au    0.00554   -0.00649    0.00253
 48 Au    0.00888    0.00965   -0.02269
 49 Pd   -0.01320   -0.01585   -0.00001
 50 Pd    0.00909    0.00360   -0.00310
 51 Pd    0.01874   -0.03157    0.00955
 52 Pd    0.00144   -0.02878    0.05152
 53 Au   -0.00946    0.02012    0.03099
 54 Pd   -0.01041   -0.02330   -0.00346
 55 Pd    0.03887   -0.01008    0.01611
 56 Pd    0.00566   -0.02401   -0.01348
 57 Pd    0.02842    0.01308   -0.00998
 58 Pd   -0.00735   -0.00320   -0.00780
 59 Pd   -0.00386   -0.02192   -0.01951
 60 Au   -0.01914   -0.00362    0.01930
 61 Au    0.00506    0.00121    0.04268
 62 Pd    0.02094   -0.01264    0.02551
 63 Au    0.00292   -0.00837    0.02937

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709594    0.025700    9.995864    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114970    2.442014    9.968720    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543412    0.006334   10.032180    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978222    2.439282    9.980037    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398639    3.264910   12.302855    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973460    0.808063   12.319502    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.541438    3.258936   12.285141    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115595    0.817361   12.323838    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537705    1.614652   14.622962    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.968966    4.101283   14.650722    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384929    1.619864   14.595223    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798159    4.098672   14.595209    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.183919    4.933815   16.932206    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.767948    2.457135   16.901729    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.417864    4.894548   16.966893    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968161    2.419367   16.943864    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540260    4.900865    9.957647    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.944880    7.371288    9.843733    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372661    4.893473   10.009616    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.819124    7.386019   10.000109    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.232977    8.199064   12.325721    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.810029    5.718108   12.305310    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.376476    8.192946   12.311954    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970356    5.745872   12.300093    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394707    6.561176   14.642028    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806560    9.012244   14.642084    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204854    6.572388   14.591283    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630865    9.014401   14.604236    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.360934    0.018310   16.905598    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.599062    7.395145   16.918617    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.569509   -0.005394   16.933311    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.828683    7.356858   16.938539    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377740    0.005117   10.017399    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787674    2.432245    9.992281    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855011    0.020023   10.012206    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289848    2.436233    9.994080    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683891    3.255670   12.293592    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271090    0.830993   12.326206    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211540    3.266877   12.278727    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799052    0.819077   12.314512    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203899    1.626728   14.607069    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.630934    4.098641   14.619822    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703786    1.617613   14.623085    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112971    4.092978   14.656467    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.554756    4.880058   17.098127    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.137998    2.433079   16.934243    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.679783    4.923662   17.098998    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.248345    2.445843   17.077540    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.217112    4.912050    9.873214    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644089    7.403390   10.007736    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709160    4.907690    9.982494    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.097678    7.393723    9.983727    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531206    8.210987   12.308011    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.110751    5.753047   12.317991    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051209    8.207467   12.323257    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.618787    5.741780   12.282187    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041506    6.578717   14.647449    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468831    9.011056   14.615968    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538559    6.579568   14.656133    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952562    9.015230   14.643385    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.734081   -0.004351   17.056151    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.985404    7.366441   17.058664    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.834854    0.016661   16.930443    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.094746    7.411579   17.062295    ( 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 00:39:50  -185.983017  -3.33
iter:   2 00:42:33  -186.264977  -3.39  -2.80
iter:   3 00:45:19  -186.011406c -3.65  -2.53
iter:   4 00:48:05  -185.881614c -4.53  -2.76
iter:   5 00:50:51  -185.880030c -5.24  -3.43
iter:   6 00:53:31  -185.878198c -5.38  -3.52
iter:   7 00:56:04  -185.877797c -5.63  -3.70
iter:   8 00:58:40  -185.877693c -5.97  -3.82
iter:   9 01:01:21  -185.877625c -6.33  -3.94
iter:  10 01:04:06  -185.877827c -6.23  -4.03c
iter:  11 01:06:49  -185.877685c -6.68  -4.16c
iter:  12 01:09:30  -185.877754c -6.81  -4.08c
iter:  13 01:12:09  -185.877628c -7.04  -4.30c
iter:  14 01:14:51  -185.877625c -7.11  -4.43c
iter:  15 01:17:33  -185.877505c -7.08  -4.56c
iter:  16 01:20:13  -185.877532c -7.63c -4.71c

Converged after 16 iterations.

Dipole moment: (-38.636718, -4.372860, -0.025396) |e|*Ang

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

Kinetic:       -342.662310
Potential:      +64.236134
External:        +0.000000
XC:             +98.842200
Entropy (-ST):   -3.578980
Local:           -4.504065
--------------------------
Free energy:   -187.667022
Extrapolated:  -185.877532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46154    1.44111
  0   478     -0.45708    1.42297
  0   479     -0.43714    1.33782
  0   480     -0.41907    1.25549

  1   477     -0.39419    1.13602
  1   478     -0.37466    1.03921
  1   479     -0.35438    0.93787
  1   480     -0.34335    0.88320


Fermi level: -0.36682

No gap

Forces in eV/Ang:
  0 Pd   -0.00255   -0.00291    0.00331
  1 Pd   -0.00417    0.00428    0.02435
  2 Pd   -0.00648   -0.00477   -0.01689
  3 Pd   -0.01217    0.01908    0.00289
  4 Pd    0.01778    0.00179   -0.01685
  5 Pd    0.00365   -0.01664    0.00023
  6 Au   -0.01109   -0.00661   -0.00051
  7 Pd   -0.00270    0.00756    0.00820
  8 Pd   -0.01041   -0.00639   -0.00165
  9 Au    0.01307   -0.00585   -0.00911
 10 Pd    0.00304   -0.00554   -0.00944
 11 Pd   -0.01060    0.00636   -0.01886
 12 Pd   -0.00485   -0.00144   -0.01071
 13 Pd    0.01043    0.00040   -0.00740
 14 Pd   -0.00903    0.00788   -0.01847
 15 Pd   -0.00450    0.00684   -0.01920
 16 Pd   -0.00266    0.01800    0.01157
 17 Au    0.00731   -0.00934    0.02362
 18 Pd   -0.00204    0.00989   -0.03546
 19 Pd   -0.00741   -0.00441   -0.02967
 20 Pd    0.01052   -0.00251   -0.00560
 21 Pd   -0.00259    0.00337   -0.01111
 22 Au    0.01042    0.00854    0.01453
 23 Pd   -0.00004   -0.00609    0.01064
 24 Pd    0.00724   -0.00752   -0.01394
 25 Pd    0.00981    0.00380   -0.00518
 26 Pd   -0.00420    0.01028    0.00148
 27 Pd   -0.00233   -0.00236   -0.01116
 28 Pd    0.00350   -0.00723   -0.01696
 29 Pd    0.00143   -0.00770   -0.00212
 30 Pd   -0.01604    0.00493   -0.02296
 31 Pd   -0.00464   -0.00404   -0.01566
 32 Pd    0.01010   -0.01015    0.00523
 33 Pd    0.00265    0.01265    0.00873
 34 Pd    0.00632   -0.01146   -0.00145
 35 Pd    0.01586    0.00641    0.00902
 36 Pd    0.00916   -0.00630    0.00853
 37 Pd    0.00091    0.00231   -0.00040
 38 Pd   -0.01219   -0.00025    0.00476
 39 Pd    0.00162    0.00069   -0.00667
 40 Pd   -0.01453   -0.01472   -0.01471
 41 Au   -0.01340    0.00330   -0.02616
 42 Pd    0.01484    0.00230    0.00148
 43 Pd    0.00734   -0.01099   -0.00064
 44 Au   -0.00071   -0.00038    0.01687
 45 Pd   -0.00211    0.00144    0.04129
 46 Au    0.00336   -0.01142    0.01391
 47 Au    0.00330   -0.00190   -0.00762
 48 Au    0.00710    0.00685    0.00381
 49 Pd   -0.00547   -0.01142    0.00144
 50 Pd    0.00615    0.00216    0.01025
 51 Pd    0.01447   -0.01851    0.01593
 52 Pd   -0.00295    0.00724    0.02666
 53 Au   -0.00409   -0.00411    0.00465
 54 Pd   -0.02039    0.01523    0.00126
 55 Pd   -0.00453    0.00677    0.01063
 56 Pd   -0.00638    0.01428   -0.00898
 57 Pd   -0.00203    0.01823   -0.01188
 58 Pd    0.00125    0.00243   -0.00658
 59 Pd   -0.00183   -0.00051   -0.02156
 60 Au   -0.01128   -0.00172    0.00340
 61 Au    0.00158   -0.00287    0.01952
 62 Pd    0.00936   -0.00947    0.01918
 63 Au    0.00484    0.00006    0.00832

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.282    55.282   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    300.586   300.586   1.2% |
Hamiltonian:                                32.903     0.153   0.0% |
 Atomic:                                     4.820     3.020   0.0% |
  XC Correction:                             1.800     1.800   0.0% |
 Calculate atomic Hamiltonians:             21.733    21.733   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 6.110     6.110   0.0% |
LCAO initialization:                       257.432     0.406   0.0% |
 LCAO eigensolver:                          13.103     0.007   0.0% |
  Calculate projections:                     0.194     0.194   0.0% |
  DenseAtomicCorrection:                     0.154     0.154   0.0% |
  Distribute overlap matrix:                 0.036     0.036   0.0% |
  Orbital Layouts:                           3.125     3.125   0.0% |
  Potential matrix:                          9.424     9.424   0.0% |
  Sum over cells:                            0.164     0.164   0.0% |
 LCAO to grid:                             241.606   241.606   0.9% |
 Set positions (LCAO WFS):                   2.316     0.574   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.288     1.288   0.0% |
  ST tci:                                    0.366     0.366   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                1.191     1.191   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                               25041.048  1901.865   7.4% |--|
 Davidson:                               20633.883  4058.896  15.7% |-----|
  Apply H:                                1725.204  1690.716   6.6% |--|
   HMM T:                                   34.488    34.488   0.1% |
  Subspace diag:                          3199.799     0.053   0.0% |
   calc_h_matrix:                         2222.560   588.822   2.3% ||
    Apply H:                              1633.738  1598.099   6.2% |-|
     HMM T:                                 35.639    35.639   0.1% |
   diagonalize:                             88.865    88.865   0.3% |
   rotate_psi:                             888.320   888.320   3.4% ||
  calc. matrices:                         7056.152  3700.177  14.4% |-----|
   Apply H:                               3355.975  3286.269  12.7% |----|
    HMM T:                                  69.706    69.706   0.3% |
  diagonalize:                            3038.863  3038.863  11.8% |----|
  rotate_psi:                             1554.970  1554.970   6.0% |-|
 Density:                                 1639.066     0.011   0.0% |
  Atomic density matrices:                   5.336     5.336   0.0% |
  Mix:                                     657.392   657.392   2.5% ||
  Multipole moments:                         0.157     0.157   0.0% |
  Pseudo density:                          976.170   976.160   3.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              790.091     3.591   0.0% |
  Atomic:                                  123.052    80.381   0.3% |
   XC Correction:                           42.671    42.671   0.2% |
  Calculate atomic Hamiltonians:           509.165   509.165   2.0% ||
  Communicate:                               1.385     1.385   0.0% |
  Poisson:                                   1.735     1.735   0.0% |
  XC 3D grid:                              151.161   151.161   0.6% |
 Orthonormalize:                            76.144     0.004   0.0% |
  calc_s_matrix:                            13.099    13.099   0.1% |
  inverse-cholesky:                          1.376     1.376   0.0% |
  projections:                              42.002    42.002   0.2% |
  rotate_psi_s:                             19.663    19.663   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      94.985    94.985   0.4% |
-------------------------------------------------------------------
Total:                                             25783.503 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 01:20:58 2023
