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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 12:47:33 2023
Arch:   x86_64
Pid:    9036
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.13 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:55:38  -235.541796
iter:   2 12:58:34  -219.420724  -1.29  -1.20
iter:   3 13:01:29  -227.991508  -1.38  -1.27
iter:   4 13:04:27  -209.451085  -1.20  -1.26
iter:   5 13:07:25  -196.705238  -0.76  -1.37
iter:   6 13:10:24  -189.423674  -1.78  -1.70
iter:   7 13:13:24  -184.811631  -1.99  -1.79
iter:   8 13:16:25  -183.348954  -2.40  -1.84
iter:   9 13:19:25  -184.142390  -2.20  -1.93
iter:  10 13:22:21  -182.153001  -2.38  -2.00
iter:  11 13:25:23  -181.852916  -3.08  -2.13
iter:  12 13:28:16  -181.687286c -3.11  -2.17
iter:  13 13:31:08  -181.546786c -3.11  -2.24
iter:  14 13:33:59  -181.467071c -3.07  -2.30
iter:  15 13:36:48  -181.531003c -3.41  -2.40
iter:  16 13:39:38  -181.395098c -3.51  -2.44
iter:  17 13:42:16  -181.328187c -3.85  -2.53
iter:  18 13:44:47  -181.295180c -3.73  -2.64
iter:  19 13:47:19  -181.283672c -4.28  -2.79
iter:  20 13:49:51  -181.270784c -4.46  -2.88
iter:  21 13:52:23  -181.269401c -4.41  -2.97
iter:  22 13:54:56  -181.266167c -4.63  -3.05
iter:  23 13:57:30  -181.258281c -4.81  -3.09
iter:  24 14:00:02  -181.253121c -4.91  -3.26
iter:  25 14:02:35  -181.257943c -5.11  -3.36
iter:  26 14:05:11  -181.252387c -5.47  -3.35
iter:  27 14:07:45  -181.252610c -5.98  -3.43
iter:  28 14:10:19  -181.253516c -5.50  -3.46
iter:  29 14:12:55  -181.253240c -5.67  -3.43
iter:  30 14:15:32  -181.252478c -6.06  -3.58
iter:  31 14:18:09  -181.253583c -6.10  -3.63
iter:  32 14:20:45  -181.252563c -6.15  -3.74
iter:  33 14:23:24  -181.252950c -6.39  -3.70
iter:  34 14:26:01  -181.252740c -6.60  -3.96
iter:  35 14:28:38  -181.253133c -6.67  -3.97
iter:  36 14:31:15  -181.252685c -6.87  -4.03c
iter:  37 14:33:51  -181.252718c -6.67  -4.16c
iter:  38 14:36:27  -181.252339c -6.89  -4.29c
iter:  39 14:39:04  -181.252511c -7.07  -4.22c
iter:  40 14:41:41  -181.252426c -7.87c -4.43c

Converged after 40 iterations.

Dipole moment: (-32.895805, -0.023266, 0.075544) |e|*Ang

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

Kinetic:       -310.660975
Potential:      +42.268269
External:        +0.000000
XC:             +93.308462
Entropy (-ST):   -3.501108
Local:           -4.417628
--------------------------
Free energy:   -183.002979
Extrapolated:  -181.252426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50939    1.49196
  0   470     -0.48101    1.37716
  0   471     -0.46959    1.32717
  0   472     -0.45582    1.26433

  1   469     -0.43808    1.18007
  1   470     -0.41640    1.07354
  1   471     -0.40557    1.01950
  1   472     -0.39654    0.97438


Fermi level: -0.40166

No gap

Forces in eV/Ang:
  0 Pd    0.01005   -0.24923    0.07198
  1 Au    0.02128   -0.27167   -0.67269
  2 Pd   -0.07473   -0.11137    0.05032
  3 Au    0.29430   -0.19074   -0.44388
  4 Pd    0.23931   -0.10443    0.29077
  5 Pd    0.03020   -0.12033    0.28198
  6 Pd    0.15270   -0.32863    0.44214
  7 Pd    0.09512   -0.29966    0.25489
  8 Pd   -0.08880   -0.07213   -0.19284
  9 Pd    0.14456    0.10482    0.21276
 10 Pd    0.08658    0.01953   -0.20603
 11 Pd   -0.28027    0.08320    0.20507
 12 Pd   -0.02084    0.04245   -0.12785
 13 Pd    0.05826    0.06008   -0.18789
 14 Au    0.06298    0.07060    0.23851
 15 Au    0.12427    0.04490   -0.86179
 16 Pd    0.20428    0.20595   -0.07569
 17 Pd    0.28749    0.08186   -0.07056
 18 Pd   -0.12299    0.01926    0.07198
 19 Pd   -0.18809    0.22915    0.23297
 20 Pd   -0.05032   -0.01884    0.10406
 21 Pd    0.08397    0.17521    0.01666
 22 Au    0.43249    0.08794    0.29191
 23 Pd    0.08745   -0.08513    0.33850
 24 Pd   -0.01327   -0.04486   -0.01592
 25 Pd   -0.22625    0.16920    0.15318
 26 Pd   -0.01298   -0.00505   -0.03727
 27 Pd   -0.07833   -0.08747   -0.07289
 28 Pd   -0.03213    0.04079   -0.12396
 29 Pd   -0.09258   -0.14926   -0.07558
 30 Pd    0.01020    0.08401   -0.23884
 31 Pd    0.07311    0.12006    0.06264
 32 Pd   -0.00130   -0.00424    0.08156
 33 Pd   -0.00525   -0.00344    0.09432
 34 Au   -0.31976   -0.08651   -0.62385
 35 Au    0.10374   -0.32539    0.28218
 36 Pd   -0.12443   -0.29781    0.23772
 37 Pd   -0.44625   -0.16703    0.01458
 38 Pd   -0.00106    0.00593    0.12477
 39 Pd   -0.13001   -0.02520   -0.19817
 40 Au   -0.17112   -0.07394    0.43343
 41 Pd    0.12406   -0.24376    0.07975
 42 Pd    0.24991   -0.03135    0.29766
 43 Pd   -0.10168    0.10382   -0.23572
 44 Pd   -0.09760   -0.01740   -0.08144
 45 Pd    0.09206    0.03994    0.01285
 46 Pd    0.04339    0.01901    0.02908
 47 Pd   -0.24933   -0.03304   -0.07717
 48 Au   -0.21158    0.15458   -0.61526
 49 Pd   -0.12518   -0.00369   -0.42108
 50 Au    0.09467    0.33295   -0.68226
 51 Pd    0.09523    0.40470    0.24507
 52 Au    0.00444    0.13378    0.48156
 53 Pd    0.00463    0.45378    0.36531
 54 Au   -0.39762    0.18097    0.04448
 55 Pd    0.09701    0.27377    0.27840
 56 Pd   -0.10833   -0.04589   -0.19088
 57 Pd    0.05036    0.01438    0.26712
 58 Pd    0.13819   -0.06836   -0.16165
 59 Pd    0.15038   -0.04564   -0.07973
 60 Pd    0.06123   -0.03401   -0.24924
 61 Au    0.00637    0.01156    0.43125
 62 Pd   -0.05374   -0.11913   -0.10257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703277   -0.024923   10.007198    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.123165    2.430205    9.932731    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532328   -0.011137   10.005032    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.987995    2.438298    9.955612    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.401260    3.266053   12.345909    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961585    0.807091   12.345031    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555071    3.243633   12.361046    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130548    0.789158   12.342322    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530921    1.631035   14.614381    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973021    4.106102   14.654941    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385988    1.640201   14.613062    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.768067    4.103940   14.654172    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212774    4.918989   16.937712    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801920    2.463380   16.931709    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.964863    2.464432   16.974349    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.552228    4.919234    9.913821    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.978993    7.392711    9.992431    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.406079    4.922930    9.992944    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.783795    7.374042   10.007198    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.196049    8.214155   12.340129    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791062    5.731984   12.327239    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.385727    8.208761   12.318498    ( 0.0000,  0.0000,  0.0000)
  22 Au     8.001814    5.742662   12.346024    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.386074    6.544479   14.667515    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.794766    9.005878   14.632073    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.192234    6.569912   14.648984    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632324    9.009859   14.629938    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.369496   -0.008747   16.943209    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.630410    7.376195   16.938102    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.530543   -0.014926   16.942939    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.797114    7.380517   16.926614    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.384641    0.012006   10.006264    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.795964    2.456948   10.008156    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864218   -0.000344   10.009432    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.251532    2.448721    9.937615    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.712646    3.243957   12.345050    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.271064    0.789343   12.340605    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.170234    3.259793   12.318291    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.795988    0.819717   12.329310    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.201857    1.635728   14.613848    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.616510    4.088226   14.677008    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714678    1.613872   14.641640    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.146028    4.092485   14.663431    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.529632    4.925126   16.926925    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.111277    2.455632   16.942354    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.711477    4.918738   16.951783    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.287846    2.459273   16.953406    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.189925    4.911440    9.992283    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.612464    7.387574    9.938474    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689754    4.914375    9.957892    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.130504    7.405411    9.931774    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.549324    8.231710   12.341339    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.121480    5.747246   12.364989    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052850    8.236618   12.353364    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.593860    5.751965   12.321281    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.062088    6.580369   14.661505    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.460318    9.005775   14.614577    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544837    6.554430   14.660377    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.972384    9.003528   14.617500    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.717309   -0.004564   16.942525    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.964688    7.368715   16.925574    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.865379    0.001156   16.993623    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.115662    7.360203   16.940240    ( 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 14:45:29  -207.048078  -1.16
iter:   2 14:48:07  -254.676973  -0.96  -1.63
iter:   3 14:50:44  -188.492323  -1.64  -1.40
iter:   4 14:53:24  -183.218369  -2.11  -1.98
iter:   5 14:56:04  -182.390626  -2.70  -2.24
iter:   6 14:58:45  -182.257576  -2.83  -2.35
iter:   7 15:01:25  -181.944846c -3.40  -2.35
iter:   8 15:04:01  -181.778123  -3.37  -2.51
iter:   9 15:06:40  -181.729755c -3.71  -2.70
iter:  10 15:09:20  -181.720968c -4.09  -2.85
iter:  11 15:12:02  -181.713341c -4.54  -2.94
iter:  12 15:14:40  -181.714253c -4.77  -3.01
iter:  13 15:17:16  -181.719608c -4.59  -3.05
iter:  14 15:19:53  -181.712855c -4.75  -3.02
iter:  15 15:22:33  -181.705367c -4.87  -3.15
iter:  16 15:25:15  -181.705055c -5.35  -3.28
iter:  17 15:27:58  -181.704628c -5.51  -3.34
iter:  18 15:30:39  -181.704525c -5.40  -3.37
iter:  19 15:33:20  -181.704858c -5.40  -3.47
iter:  20 15:35:59  -181.705167c -5.51  -3.41
iter:  21 15:38:38  -181.702987c -5.79  -3.53
iter:  22 15:41:20  -181.703137c -6.03  -3.68
iter:  23 15:44:02  -181.702783c -6.08  -3.74
iter:  24 15:46:45  -181.702963c -6.20  -3.80
iter:  25 15:49:28  -181.702656c -6.38  -3.85
iter:  26 15:52:05  -181.703118c -6.51  -3.88
iter:  27 15:54:42  -181.702705c -6.75  -3.91
iter:  28 15:57:20  -181.702943c -6.65  -3.98
iter:  29 16:00:02  -181.702816c -6.74  -4.05c
iter:  30 16:02:39  -181.703013c -7.04  -4.12c
iter:  31 16:05:18  -181.702854c -7.33  -4.14c
iter:  32 16:07:58  -181.703118c -7.29  -4.21c
iter:  33 16:10:38  -181.702836c -7.13  -4.17c
iter:  34 16:13:17  -181.702979c -7.08  -4.29c
iter:  35 16:15:49  -181.702901c -7.40c -4.41c

Converged after 35 iterations.

Dipole moment: (-32.476168, 1.451968, 0.098859) |e|*Ang

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

Kinetic:       -326.205770
Potential:      +55.085174
External:        +0.000000
XC:             +95.556786
Entropy (-ST):   -3.516932
Local:           -4.380625
--------------------------
Free energy:   -183.461367
Extrapolated:  -181.702901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50940    1.46623
  0   470     -0.48609    1.37026
  0   471     -0.47369    1.31554
  0   472     -0.45791    1.24283

  1   469     -0.44407    1.17670
  1   470     -0.42511    1.08362
  1   471     -0.40887    1.00259
  1   472     -0.40420    0.97926


Fermi level: -0.40835

No gap

Forces in eV/Ang:
  0 Pd   -0.01470   -0.00816    0.08406
  1 Au   -0.00984   -0.04023   -0.20642
  2 Pd   -0.01196   -0.02294    0.08803
  3 Au    0.03769    0.01787   -0.10537
  4 Pd   -0.05977   -0.04230    0.02828
  5 Pd    0.01290    0.03201   -0.00880
  6 Pd    0.10759   -0.01890   -0.13725
  7 Pd   -0.00473   -0.02479   -0.04926
  8 Pd    0.06296   -0.05900    0.12522
  9 Pd    0.08974    0.01507    0.20655
 10 Pd   -0.05271   -0.00389    0.04540
 11 Pd   -0.11368    0.09939    0.16882
 12 Pd   -0.05799    0.07284    0.01170
 13 Pd    0.04502   -0.01062   -0.15084
 14 Au   -0.00867   -0.02449    0.05431
 15 Au    0.03525    0.01834   -0.17450
 16 Pd    0.02269    0.01607    0.05591
 17 Pd    0.04118    0.00666    0.03024
 18 Pd   -0.02706   -0.00828    0.08806
 19 Pd    0.00061    0.00650    0.01367
 20 Pd    0.00630    0.04219    0.10781
 21 Pd    0.04498   -0.01059    0.05139
 22 Au   -0.07712   -0.00128   -0.07472
 23 Pd    0.04162   -0.03092    0.20731
 24 Pd   -0.01862   -0.04593    0.04079
 25 Pd   -0.04499    0.03374    0.01965
 26 Pd   -0.07262    0.03363    0.07857
 27 Pd   -0.02204   -0.02427   -0.10846
 28 Pd   -0.03561    0.01766   -0.04182
 29 Pd   -0.01288   -0.00818   -0.08971
 30 Pd   -0.00161    0.04423   -0.06582
 31 Pd    0.02231    0.00948    0.08740
 32 Pd   -0.02581   -0.01757    0.01844
 33 Pd    0.01354    0.02942    0.07478
 34 Au   -0.00718   -0.02189   -0.18164
 35 Au   -0.07457   -0.05123   -0.10803
 36 Pd    0.01892    0.07585   -0.01819
 37 Pd    0.04691   -0.03131    0.00483
 38 Pd   -0.02042    0.01044   -0.01938
 39 Pd   -0.01976   -0.08975    0.02386
 40 Au   -0.01179    0.02609   -0.05681
 41 Pd   -0.01027   -0.09134    0.07577
 42 Pd    0.02132   -0.02517    0.11659
 43 Pd   -0.01866    0.02995   -0.03245
 44 Pd   -0.00450   -0.04378   -0.02828
 45 Pd    0.03559    0.02648    0.06734
 46 Pd    0.01757   -0.07592    0.05186
 47 Pd   -0.06013   -0.00298   -0.01896
 48 Au   -0.00989    0.04487   -0.19903
 49 Pd   -0.00319    0.00418    0.00545
 50 Au    0.00122   -0.00300   -0.15345
 51 Pd   -0.01953   -0.05823   -0.01417
 52 Au    0.04589    0.05468   -0.17421
 53 Pd   -0.03466    0.00008   -0.11792
 54 Au    0.01938    0.02016   -0.02492
 55 Pd   -0.08783    0.01326    0.07328
 56 Pd    0.07755    0.06313    0.12517
 57 Pd    0.09175    0.06314    0.04723
 58 Pd    0.01961   -0.03538    0.10238
 59 Pd    0.02834   -0.03990   -0.04449
 60 Pd    0.03363    0.03337   -0.11574
 61 Au    0.00709   -0.01703    0.12232
 62 Pd   -0.00114    0.02800    0.00918

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701743   -0.028464   10.017332    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.122291    2.422850    9.902609    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530205   -0.014871   10.015381    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.995305    2.438277    9.939174    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397120    3.260234   12.352132    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963343    0.809391   12.347026    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568681    3.238056   12.350407    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131025    0.783230   12.339519    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537004    1.623693   14.626310    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984555    4.108889   14.680221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381024    1.639974   14.615950    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.752430    4.115902   14.675164    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206087    4.927560   16.937668    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807555    2.462830   16.912904    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.964561    2.462446   16.982923    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.557471    4.921753    9.885262    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.983680    7.396678    9.997867    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.413706    4.924537    9.995572    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.779479    7.373322   10.017779    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.194132    8.217300   12.344112    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791233    5.736491   12.340360    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.391629    8.209430   12.324405    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.997779    5.743448   12.340773    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.391639    6.540132   14.694208    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792550    9.000282   14.636454    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.184828    6.575462   14.652792    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.624089    9.013556   14.638308    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.366211   -0.012377   16.930344    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.626099    7.378595   16.932129    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.528129   -0.017413   16.932137    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.797042    7.386337   16.916752    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.387900    0.014330   10.016672    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.793072    2.454945   10.011074    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865672    0.002901   10.018767    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.247355    2.445366    9.910772    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.705425    3.234808   12.335981    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.271861    0.794659   12.341086    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.170754    3.254537   12.318983    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793699    0.820945   12.328466    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.198282    1.625453   14.614417    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.613389    4.090355   14.675248    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.714842    1.601113   14.650932    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.151043    4.089347   14.679576    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.526478    4.929562   16.920818    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.109745    2.450566   16.938340    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.716419    4.922112   16.959429    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.290264    2.451007   16.959496    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.180587    4.910759    9.989354    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.609128    7.394209    9.909782    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.688077    4.914802    9.954053    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.131640    7.408591    9.907458    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548151    8.229489   12.342346    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.126645    5.754756   12.350644    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049033    8.241417   12.344070    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.591824    5.756123   12.318972    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053318    6.584738   14.672616    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467823    9.012331   14.626522    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.555601    6.561624   14.668465    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.976030    8.998860   14.627212    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.722057   -0.009495   16.936722    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.969085    7.372077   16.910035    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.866238   -0.000621   17.011816    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114968    7.362067   16.940181    ( 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 16:19:38  -186.195185  -2.12
iter:   2 16:22:18  -205.810876  -1.59  -1.99
iter:   3 16:25:00  -183.499675  -2.17  -1.68
iter:   4 16:27:41  -182.049963  -2.82  -2.31
iter:   5 16:30:19  -181.857287  -3.48  -2.71
iter:   6 16:32:58  -181.790019c -3.76  -2.87
iter:   7 16:35:36  -181.782969c -4.32  -3.01
iter:   8 16:38:18  -181.802103c -4.47  -3.06
iter:   9 16:40:57  -181.776040c -4.59  -2.95
iter:  10 16:43:33  -181.767433c -4.80  -3.16
iter:  11 16:46:04  -181.766606c -5.11  -3.36
iter:  12 16:48:43  -181.765624c -5.60  -3.45
iter:  13 16:51:25  -181.765379c -5.58  -3.52
iter:  14 16:54:04  -181.765890c -5.34  -3.60
iter:  15 16:56:42  -181.766959c -5.57  -3.50
iter:  16 16:59:25  -181.764324c -5.77  -3.59
iter:  17 17:02:05  -181.764330c -6.27  -3.80
iter:  18 17:04:46  -181.764216c -6.39  -3.88
iter:  19 17:07:29  -181.764117c -6.39  -3.88
iter:  20 17:10:08  -181.764032c -6.37  -4.06c
iter:  21 17:12:47  -181.764963c -5.97  -4.13c
iter:  22 17:15:27  -181.764074c -6.73  -3.97
iter:  23 17:18:05  -181.764144c -7.43c -4.43c

Converged after 23 iterations.

Dipole moment: (-31.592606, 2.282707, 0.107790) |e|*Ang

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

Kinetic:       -327.741281
Potential:      +56.217941
External:        +0.000000
XC:             +96.009910
Entropy (-ST):   -3.515356
Local:           -4.493036
--------------------------
Free energy:   -183.521822
Extrapolated:  -181.764144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51166    1.46015
  0   470     -0.49041    1.37246
  0   471     -0.47664    1.31168
  0   472     -0.45896    1.22985

  1   469     -0.44552    1.16531
  1   470     -0.42967    1.08734
  1   471     -0.41185    0.99847
  1   472     -0.40634    0.97095


Fermi level: -0.41216

No gap

Forces in eV/Ang:
  0 Pd   -0.01989    0.02235    0.03457
  1 Au   -0.00077    0.01358   -0.09995
  2 Pd    0.01111    0.00904    0.04026
  3 Au   -0.02466    0.02397   -0.07041
  4 Pd   -0.02688    0.03173    0.02389
  5 Pd   -0.01033    0.02615   -0.01357
  6 Pd   -0.02167    0.03219   -0.09098
  7 Pd    0.00451    0.08270   -0.00873
  8 Pd    0.01993    0.02775    0.00888
  9 Pd    0.00148    0.01932    0.06605
 10 Pd   -0.03225   -0.00352    0.02625
 11 Pd   -0.00382    0.02481    0.06397
 12 Pd   -0.00905    0.02613    0.02784
 13 Pd    0.02935   -0.01965   -0.06351
 14 Au   -0.00134   -0.02417    0.08157
 15 Au    0.01368   -0.00676   -0.09727
 16 Pd   -0.01493   -0.00273    0.03008
 17 Pd   -0.00452   -0.00432    0.04024
 18 Pd    0.00705   -0.01126    0.04466
 19 Pd    0.06718   -0.03507   -0.00868
 20 Pd   -0.01982   -0.01872    0.09609
 21 Pd   -0.02861   -0.04426    0.10636
 22 Au   -0.03763   -0.03697    0.01319
 23 Pd   -0.02758   -0.05304    0.02684
 24 Pd   -0.01765    0.00048   -0.04106
 25 Pd    0.03697   -0.01850   -0.04219
 26 Pd    0.00766   -0.00097   -0.03658
 27 Pd   -0.00074    0.00226   -0.03363
 28 Pd   -0.02328   -0.00106    0.02906
 29 Pd    0.00109    0.01728    0.01660
 30 Pd    0.00963    0.01716    0.07956
 31 Pd    0.00505   -0.00778    0.02368
 32 Pd    0.00122    0.00079   -0.00270
 33 Pd    0.00618    0.00245    0.03521
 34 Au    0.01996    0.01481   -0.11186
 35 Au    0.04599    0.02748   -0.06987
 36 Pd    0.00474    0.03001   -0.00032
 37 Pd    0.03390    0.02366    0.02024
 38 Pd   -0.00353   -0.00757    0.03176
 39 Pd    0.01871   -0.01763    0.02404
 40 Au   -0.00151   -0.02272   -0.03396
 41 Pd   -0.01778    0.01673   -0.02169
 42 Pd   -0.01890   -0.00356   -0.11382
 43 Pd    0.00449    0.01624    0.05381
 44 Pd    0.00326   -0.02566    0.02859
 45 Pd   -0.02878   -0.00584    0.05215
 46 Pd    0.00332   -0.00962    0.01253
 47 Pd    0.00658    0.00567    0.01502
 48 Au    0.00202   -0.01613   -0.09689
 49 Pd   -0.00273   -0.00061    0.03752
 50 Au   -0.00016   -0.01718   -0.09405
 51 Pd   -0.02199   -0.03210   -0.00136
 52 Au   -0.00658   -0.04013   -0.06203
 53 Pd   -0.01726   -0.06228   -0.04964
 54 Au    0.06044    0.01817   -0.05194
 55 Pd   -0.00196   -0.01375   -0.07191
 56 Pd    0.02468    0.00367    0.02727
 57 Pd   -0.01403   -0.00268   -0.08942
 58 Pd   -0.01609    0.01090    0.01193
 59 Pd   -0.00175   -0.02067    0.04248
 60 Pd    0.00515    0.02105    0.03832
 61 Au    0.00671   -0.00899    0.10491
 62 Pd    0.00566    0.03065    0.04310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698736   -0.027643   10.025320    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121981    2.421223    9.877620    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530666   -0.015331   10.024090    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.995581    2.440665    9.923244    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.393167    3.262011   12.358239    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962705    0.813065   12.346932    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570911    3.239189   12.336847    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132089    0.790797   12.338376    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541234    1.624577   14.630683    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.989031    4.112636   14.697687    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375581    1.639518   14.619529    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.745836    4.123283   14.690932    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202666    4.933856   16.940761    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813355    2.460351   16.897972    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.964512    2.458956   16.996982    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.561371    4.921873    9.860467    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.984024    7.398350   10.003226    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.416635    4.924798   10.001325    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.778533    7.371716   10.027202    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.201423    8.214653   12.345124    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788584    5.735513   12.357294    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.390206    8.204611   12.339980    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.993162    5.739294   12.341754    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.390248    6.531638   14.707571    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789523    8.998351   14.632593    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.186329    6.575510   14.649189    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.622321    9.014627   14.636251    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.364765   -0.013584   16.921576    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.621601    7.379389   16.933447    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.527153   -0.016544   16.930449    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.798284    7.390730   16.922842    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.389869    0.014518   10.023327    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.792275    2.454373   10.011972    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866919    0.004265   10.026653    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.247417    2.445855    9.885509    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.709291    3.234180   12.325072    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.272293    0.799193   12.342034    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.173695    3.255251   12.321845    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.792494    0.820401   12.332679    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.199044    1.619746   14.616981    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.611575    4.087895   14.671849    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.713060    1.598212   14.651488    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.151148    4.087753   14.671379    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.525661    4.933453   16.924863    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.109318    2.445568   16.940390    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.714686    4.922613   16.968639    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.291633    2.447134   16.963196    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.177493    4.911144    9.990042    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.607552    7.394865    9.885855    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.686741    4.914851    9.956114    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.132323    7.408604    9.885094    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.545291    8.226076   12.343359    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.127514    5.752563   12.339703    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045593    8.236624   12.335960    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.597485    5.760440   12.311738    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.050530    6.585371   14.668051    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473057    9.014789   14.633254    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.557516    6.563691   14.660634    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.975654    8.998483   14.631356    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.723916   -0.013911   16.939965    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.971399    7.375749   16.908962    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.867398   -0.002311   17.032683    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.115276    7.366176   16.945305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:21:58  -182.321635  -2.67
iter:   2 17:24:37  -185.617394  -2.54  -2.45
iter:   3 17:27:14  -181.990810  -2.91  -2.04
iter:   4 17:29:51  -181.813688  -3.88  -2.72
iter:   5 17:32:28  -181.807158c -4.52  -3.14
iter:   6 17:35:07  -181.801434c -4.82  -3.19
iter:   7 17:37:43  -181.798999c -5.19  -3.31
iter:   8 17:40:23  -181.796738c -5.00  -3.42
iter:   9 17:43:00  -181.797807c -5.63  -3.60
iter:  10 17:45:39  -181.796363c -5.68  -3.60
iter:  11 17:48:17  -181.796411c -5.94  -3.66
iter:  12 17:50:58  -181.796059c -6.04  -3.78
iter:  13 17:53:38  -181.795661c -6.02  -3.90
iter:  14 17:56:13  -181.795645c -6.48  -3.97
iter:  15 17:58:47  -181.795804c -6.76  -4.06c
iter:  16 18:01:22  -181.795490c -6.92  -4.14c
iter:  17 18:03:55  -181.795487c -6.61  -4.09c
iter:  18 18:06:28  -181.795410c -6.88  -4.36c
iter:  19 18:09:02  -181.795393c -7.28  -4.44c
iter:  20 18:11:36  -181.795397c -7.58c -4.56c

Converged after 20 iterations.

Dipole moment: (-31.436892, 2.803848, 0.111165) |e|*Ang

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

Kinetic:       -331.649270
Potential:      +59.457622
External:        +0.000000
XC:             +96.619208
Entropy (-ST):   -3.505406
Local:           -4.470254
--------------------------
Free energy:   -183.548100
Extrapolated:  -181.795397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51428    1.45893
  0   470     -0.49259    1.36921
  0   471     -0.47914    1.30975
  0   472     -0.46033    1.22242

  1   469     -0.44748    1.16054
  1   470     -0.43293    1.08898
  1   471     -0.41492    0.99917
  1   472     -0.40748    0.96198


Fermi level: -0.41509

No gap

Forces in eV/Ang:
  0 Pd   -0.00046    0.01239    0.04049
  1 Au    0.00050    0.02183   -0.05163
  2 Pd    0.00715    0.01258    0.01910
  3 Au   -0.01835    0.00760   -0.02530
  4 Pd    0.00256    0.01245    0.01458
  5 Pd    0.00093    0.02741   -0.01974
  6 Pd   -0.01988    0.02664   -0.06044
  7 Pd    0.00859    0.03459   -0.00655
  8 Pd   -0.00706    0.05791   -0.02129
  9 Pd   -0.05554   -0.01183    0.02041
 10 Pd   -0.01438    0.01078   -0.00135
 11 Pd    0.04033   -0.02334    0.00896
 12 Pd    0.02007    0.00324    0.01701
 13 Pd    0.01358   -0.02607    0.01319
 14 Au   -0.00371   -0.00992    0.05840
 15 Au   -0.00576    0.00076   -0.04883
 16 Pd   -0.01082   -0.00968    0.03476
 17 Pd   -0.01385   -0.00298    0.04821
 18 Pd    0.00643    0.00016    0.05660
 19 Pd    0.02112   -0.00905   -0.03269
 20 Pd    0.00251   -0.03102    0.03799
 21 Pd   -0.01728   -0.01863    0.04704
 22 Au   -0.01866   -0.03853    0.00601
 23 Pd   -0.02873   -0.00388    0.01456
 24 Pd    0.00555    0.00682   -0.01071
 25 Pd    0.04015   -0.01066   -0.00300
 26 Pd    0.01976   -0.01578   -0.04413
 27 Pd    0.00984    0.00275    0.00530
 28 Pd    0.00029   -0.00455    0.00955
 29 Pd    0.00033    0.00971    0.01920
 30 Pd    0.01695    0.00771    0.05890
 31 Pd   -0.00592   -0.00690   -0.00005
 32 Pd    0.01103    0.00960    0.01832
 33 Pd   -0.00279   -0.00273    0.02305
 34 Au    0.00952    0.02384   -0.03807
 35 Au    0.01746    0.01366   -0.06118
 36 Pd   -0.00277    0.01276   -0.00602
 37 Pd    0.01609    0.02248   -0.00606
 38 Pd   -0.00770    0.00260    0.04214
 39 Pd    0.01668    0.00068    0.01616
 40 Au    0.01416   -0.01199    0.00357
 41 Pd    0.00599    0.04179   -0.02672
 42 Pd   -0.01364    0.00918   -0.05789
 43 Pd   -0.02237    0.00777    0.02148
 44 Pd    0.00124    0.01323    0.00530
 45 Pd   -0.02088   -0.01132   -0.01951
 46 Pd    0.00383    0.01223   -0.00444
 47 Pd    0.01825    0.00167    0.03328
 48 Au    0.00513   -0.02170   -0.04507
 49 Pd    0.01074   -0.00191   -0.01616
 50 Au   -0.00012   -0.02007   -0.03771
 51 Pd   -0.03076   -0.00531   -0.01567
 52 Au    0.00934   -0.02213   -0.05872
 53 Pd    0.02557   -0.03163   -0.03469
 54 Au    0.00793   -0.01617   -0.04795
 55 Pd    0.03763   -0.02251   -0.03047
 56 Pd    0.00008   -0.02528   -0.00770
 57 Pd   -0.05962   -0.02543   -0.02884
 58 Pd   -0.02821    0.01660    0.02011
 59 Pd   -0.01031   -0.00035    0.03688
 60 Pd   -0.02106    0.00280    0.05708
 61 Au    0.00753    0.00152    0.05806
 62 Pd   -0.00277   -0.00176    0.00289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697232   -0.026280   10.037115    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121780    2.422389    9.852958    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531486   -0.014338   10.032681    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.994495    2.442625    9.909346    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391440    3.263365   12.364447    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963025    0.819292   12.344332    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.571529    3.242492   12.320057    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134067    0.797719   12.336495    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542871    1.632733   14.631214    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984196    4.112767   14.713057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370232    1.641079   14.621076    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.746411    4.124823   14.702877    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203234    4.938578   16.944566    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818967    2.455109   16.890437    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.963874    2.455682   17.013743    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.563095    4.922618    9.836513    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.983557    7.398405   10.011985    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.417325    4.924820   10.011830    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.778208    7.371012   10.042253    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.206993    8.213063   12.341201    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788013    5.731033   12.372642    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.388193    8.200078   12.354686    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.987904    5.731707   12.342214    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.386305    6.526871   14.720879    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.788828    8.997516   14.630346    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.191668    6.575116   14.648316    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623121    9.013231   14.630045    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.365072   -0.014430   16.916392    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.619039    7.379487   16.934110    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526252   -0.015295   16.930587    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.801505    7.394926   16.932399    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.390386    0.014058   10.028056    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.793162    2.455298   10.015989    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867230    0.005015   10.035406    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.247836    2.449140    9.863705    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.712107    3.233950   12.309342    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.272067    0.803843   12.341699    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.177152    3.257923   12.322069    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790300    0.820894   12.341041    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.201176    1.615529   14.620525    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.612409    4.085424   14.671161    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.713520    1.601036   14.649386    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.150240    4.087967   14.662606    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.520943    4.937195   16.928359    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.108953    2.444788   16.941084    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.711771    4.921704   16.970495    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.293318    2.445950   16.965163    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.177127    4.911385    9.995043    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.606919    7.393111    9.863009    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.687541    4.914644    9.953059    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.132876    7.406287    9.864911    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539038    8.223810   12.341590    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.130472    5.749859   12.323396    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.047691    8.231093   12.325611    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.600100    5.760428   12.300778    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053852    6.583089   14.664003    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.476519    9.012931   14.636879    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.550827    6.561852   14.654990    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.971801    9.000000   14.638119    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.724059   -0.016690   16.945877    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.969803    7.378253   16.914356    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.869245   -0.003057   17.054120    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114743    7.367705   16.947567    ( 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 18:15:23  -182.038458  -2.71
iter:   2 18:17:59  -182.887860  -3.01  -2.62
iter:   3 18:20:32  -181.969215  -3.27  -2.30
iter:   4 18:23:14  -181.825771  -4.22  -2.74
iter:   5 18:25:53  -181.820762c -4.69  -3.20
iter:   6 18:28:29  -181.817585c -5.00  -3.28
iter:   7 18:31:05  -181.815469c -5.07  -3.40
iter:   8 18:33:42  -181.815320c -5.41  -3.55
iter:   9 18:36:23  -181.815092c -5.57  -3.63
iter:  10 18:39:03  -181.815584c -5.79  -3.60
iter:  11 18:41:43  -181.814141c -5.82  -3.71
iter:  12 18:44:22  -181.814234c -6.14  -3.88
iter:  13 18:47:02  -181.814056c -6.34  -3.91
iter:  14 18:49:42  -181.814007c -6.69  -4.02c
iter:  15 18:52:11  -181.813890c -6.83  -4.10c
iter:  16 18:54:50  -181.814453c -6.59  -4.07c
iter:  17 18:57:33  -181.813834c -6.74  -4.05c
iter:  18 19:00:08  -181.813862c -7.10  -4.33c
iter:  19 19:02:49  -181.813844c -7.36  -4.41c
iter:  20 19:05:28  -181.813861c -7.47c -4.48c

Converged after 20 iterations.

Dipole moment: (-31.954320, 3.108874, 0.111466) |e|*Ang

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

Kinetic:       -334.592928
Potential:      +61.872654
External:        +0.000000
XC:             +97.134959
Entropy (-ST):   -3.495219
Local:           -4.480936
--------------------------
Free energy:   -183.561471
Extrapolated:  -181.813861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51647    1.45725
  0   470     -0.49475    1.36724
  0   471     -0.48169    1.30944
  0   472     -0.46236    1.21968

  1   469     -0.44991    1.15965
  1   470     -0.43522    1.08739
  1   471     -0.41755    0.99927
  1   472     -0.40825    0.95280


Fermi level: -0.41770

No gap

Forces in eV/Ang:
  0 Pd    0.00783    0.00965    0.02967
  1 Au    0.00044    0.00669   -0.01537
  2 Pd    0.00649    0.01158   -0.01162
  3 Au    0.00370   -0.00047    0.00837
  4 Pd    0.01448   -0.00361    0.01297
  5 Pd    0.01060    0.00774   -0.00635
  6 Pd   -0.02231    0.00948   -0.03423
  7 Pd    0.00882    0.00032    0.00740
  8 Pd   -0.00918    0.03265   -0.02692
  9 Pd   -0.03746   -0.01798   -0.02048
 10 Pd   -0.00233    0.00741    0.01287
 11 Pd    0.03137   -0.03683   -0.02270
 12 Pd    0.03063   -0.01401    0.01369
 13 Pd   -0.00737   -0.02295    0.06130
 14 Au   -0.00164   -0.00194    0.01763
 15 Au   -0.00050    0.00339   -0.02244
 16 Pd   -0.00603   -0.00954    0.02941
 17 Pd   -0.01427   -0.00557    0.03604
 18 Pd    0.00466    0.00139    0.04330
 19 Pd    0.00819    0.00180   -0.01175
 20 Pd   -0.00432   -0.01603    0.02081
 21 Pd   -0.02409   -0.00603    0.02626
 22 Au    0.01147   -0.00504    0.03633
 23 Pd   -0.02421    0.01231    0.00298
 24 Pd    0.02095    0.01716    0.02223
 25 Pd    0.02403   -0.00229    0.01165
 26 Pd    0.02281   -0.00208   -0.03539
 27 Pd    0.00982   -0.00218    0.01836
 28 Pd    0.02446    0.00432   -0.00475
 29 Pd    0.00660    0.00768   -0.00140
 30 Pd    0.01201   -0.00036    0.02125
 31 Pd   -0.00249   -0.00262   -0.01374
 32 Pd    0.00526    0.00210    0.03128
 33 Pd   -0.01252    0.00306    0.01071
 34 Au   -0.00323    0.00261    0.01032
 35 Au   -0.00205    0.00722   -0.02208
 36 Pd   -0.01226   -0.00411    0.01033
 37 Pd    0.00546   -0.00850   -0.00027
 38 Pd   -0.00433    0.00994    0.02818
 39 Pd    0.00904    0.00784    0.01082
 40 Au    0.01773    0.00239   -0.01512
 41 Pd    0.01718    0.02834   -0.02549
 42 Pd   -0.02116    0.01241   -0.04437
 43 Pd   -0.03282   -0.00391    0.01437
 44 Pd   -0.00032    0.02784   -0.00559
 45 Pd   -0.00951   -0.00555   -0.03620
 46 Pd    0.00493    0.01529   -0.00438
 47 Pd    0.00567    0.00200    0.01295
 48 Au    0.00471   -0.00781   -0.00066
 49 Pd    0.01377    0.00152   -0.07090
 50 Au    0.00062    0.00129   -0.00639
 51 Pd   -0.00582    0.00878   -0.00230
 52 Au   -0.00925   -0.01061   -0.02924
 53 Pd    0.01921   -0.01155   -0.01607
 54 Au    0.00650   -0.00585    0.00756
 55 Pd    0.02638   -0.02186   -0.03832
 56 Pd   -0.02004   -0.01455   -0.01127
 57 Pd   -0.03328   -0.02206    0.00197
 58 Pd   -0.02487    0.00857    0.01817
 59 Pd   -0.00568    0.02009    0.01395
 60 Pd   -0.03592   -0.01320    0.04708
 61 Au   -0.00193    0.00135    0.00848
 62 Pd   -0.01339   -0.00932   -0.00435

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697337   -0.024255   10.047068    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121658    2.423349    9.837757    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532724   -0.012491   10.035667    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.994859    2.443748    9.903101    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391917    3.263302   12.369376    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964665    0.823283   12.342362    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569454    3.245138   12.306412    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136101    0.801115   12.336363    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543145    1.639974   14.629000    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978315    4.110789   14.719003    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366937    1.642579   14.624383    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.749573    4.121654   14.706869    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207026    4.939483   16.948411    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820874    2.449556   16.893795    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.963334    2.453612   17.024204    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.564354    4.923485    9.820823    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.982644    7.397300   10.020380    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.416058    4.924062   10.021656    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.778510    7.370684   10.055518    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.211184    8.212368   12.338335    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.786862    5.727349   12.383936    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.384057    8.196850   12.366023    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.986488    5.727810   12.347224    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.381495    6.525674   14.728936    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.791103    8.999181   14.632571    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.196959    6.574818   14.649276    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625987    9.012850   14.623046    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.366282   -0.015336   16.915382    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.620888    7.380372   16.933594    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526727   -0.013625   16.929607    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804496    7.397169   16.939218    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.390603    0.013566   10.029145    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.793936    2.455710   10.022124    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.865774    0.006111   10.041492    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.247583    2.450565    9.853319    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.712766    3.234621   12.298475    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.270434    0.806065   12.343029    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.180011    3.257519   12.322552    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.788627    0.822500   12.348375    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203235    1.613854   14.623894    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.615003    4.084798   14.667671    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.715811    1.605175   14.645515    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.146901    4.089464   14.652665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.514370    4.938591   16.932088    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.108731    2.447587   16.940638    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.709363    4.920826   16.967606    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.294900    2.446714   16.966052    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.177073    4.911807    9.998596    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.607182    7.391725    9.850748    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689652    4.914836    9.942161    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.133222    7.405566    9.853250    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.535532    8.223302   12.340630    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.130526    5.747403   12.310765    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.050458    8.226694   12.317715    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.603033    5.760269   12.297018    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057779    6.579209   14.656761    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.476057    9.010989   14.638328    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.544619    6.558735   14.652475    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966907    9.001491   14.644371    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.723679   -0.015563   16.950083    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.964555    7.377923   16.922200    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.869788   -0.003473   17.066169    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.112663    7.367683   16.948533    ( 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 19:09:20  -181.922261  -2.92
iter:   2 19:12:00  -181.935354  -3.45  -2.82
iter:   3 19:14:40  -181.926584c -3.86  -2.84
iter:   4 19:17:20  -181.833470c -4.29  -2.77
iter:   5 19:19:58  -181.825795c -4.96  -3.22
iter:   6 19:22:38  -181.824811c -5.17  -3.42
iter:   7 19:25:18  -181.823449c -5.25  -3.52
iter:   8 19:27:56  -181.823319c -5.59  -3.68
iter:   9 19:30:37  -181.822999c -5.88  -3.78
iter:  10 19:33:17  -181.824830c -5.78  -3.78
iter:  11 19:35:55  -181.822762c -6.00  -3.71
iter:  12 19:38:36  -181.822807c -6.41  -3.94
iter:  13 19:41:16  -181.822612c -6.67  -4.06c
iter:  14 19:43:56  -181.822662c -6.87  -4.11c
iter:  15 19:46:35  -181.822498c -6.89  -4.20c
iter:  16 19:49:14  -181.822817c -6.82  -4.21c
iter:  17 19:51:50  -181.822492c -7.09  -4.19c
iter:  18 19:54:28  -181.822557c -7.21  -4.41c
iter:  19 19:57:07  -181.822491c -7.46c -4.53c

Converged after 19 iterations.

Dipole moment: (-32.610545, 2.991842, 0.112151) |e|*Ang

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

Kinetic:       -336.097683
Potential:      +63.097060
External:        +0.000000
XC:             +97.407059
Entropy (-ST):   -3.488705
Local:           -4.484575
--------------------------
Free energy:   -183.566843
Extrapolated:  -181.822491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51811    1.45770
  0   470     -0.49607    1.36637
  0   471     -0.48350    1.31076
  0   472     -0.46362    1.21840

  1   469     -0.45180    1.16144
  1   470     -0.43652    1.08623
  1   471     -0.41964    1.00207
  1   472     -0.40871    0.94748


Fermi level: -0.41923

No gap

Forces in eV/Ang:
  0 Pd    0.00718   -0.00381    0.01610
  1 Au   -0.00006   -0.00357    0.00423
  2 Pd    0.00290    0.00492   -0.02740
  3 Au    0.01040   -0.00261    0.01832
  4 Pd    0.00483   -0.00671    0.00987
  5 Pd    0.00786   -0.00741   -0.00028
  6 Pd   -0.01258   -0.00088   -0.00925
  7 Pd    0.00202   -0.02873    0.00991
  8 Pd   -0.00512    0.00705   -0.02138
  9 Pd   -0.01173   -0.01344   -0.03316
 10 Pd    0.00993    0.00457    0.02726
 11 Pd    0.01552   -0.02435   -0.01550
 12 Pd    0.02602   -0.02039   -0.00758
 13 Pd   -0.01431   -0.00452    0.06156
 14 Au   -0.00530    0.00982   -0.01191
 15 Au    0.00694    0.00578   -0.00136
 16 Pd    0.00142   -0.00240    0.02065
 17 Pd   -0.00683   -0.00091    0.02121
 18 Pd   -0.00141    0.00120    0.02504
 19 Pd   -0.01560    0.00679    0.01118
 20 Pd    0.01276    0.00594    0.00151
 21 Pd   -0.00274    0.01822    0.01090
 22 Au    0.00245    0.00784    0.03179
 23 Pd    0.00268    0.01827    0.01640
 24 Pd    0.01126    0.00707    0.02659
 25 Pd   -0.01429    0.00392    0.02468
 26 Pd    0.01510    0.00543   -0.01109
 27 Pd    0.00113   -0.00495    0.02113
 28 Pd    0.02635    0.00837   -0.02095
 29 Pd    0.00786    0.00489   -0.01468
 30 Pd   -0.00030   -0.00523   -0.01567
 31 Pd    0.00070    0.00237   -0.02077
 32 Pd    0.00027   -0.00080    0.02217
 33 Pd   -0.00926    0.00236   -0.00327
 34 Au   -0.00395   -0.00593    0.03157
 35 Au   -0.01087   -0.00581   -0.02232
 36 Pd   -0.00302   -0.01874    0.02308
 37 Pd    0.00204   -0.01041   -0.00006
 38 Pd   -0.00205   -0.00366    0.00863
 39 Pd    0.00070    0.01402    0.02051
 40 Au   -0.00518   -0.00162   -0.00086
 41 Pd    0.01064   -0.00108   -0.01018
 42 Pd   -0.00323    0.00555   -0.02044
 43 Pd   -0.02490   -0.01648   -0.00582
 44 Pd    0.00259    0.02439   -0.01776
 45 Pd   -0.00303    0.00139   -0.03881
 46 Pd    0.00130    0.00918   -0.01443
 47 Pd    0.00074    0.00546    0.00897
 48 Au   -0.00143   -0.00260    0.02602
 49 Pd   -0.00024    0.00265   -0.07477
 50 Au    0.00543    0.01017    0.00630
 51 Pd    0.00652    0.00705    0.01537
 52 Au    0.00720    0.00205   -0.02623
 53 Pd    0.01187    0.01298   -0.00404
 54 Au   -0.01539   -0.00355   -0.00489
 55 Pd    0.01037    0.00151   -0.01933
 56 Pd   -0.02083   -0.00447   -0.01142
 57 Pd   -0.00241   -0.00787    0.02219
 58 Pd   -0.00336   -0.00217    0.01957
 59 Pd   -0.00308    0.02082   -0.00844
 60 Pd   -0.02602   -0.01485    0.02023
 61 Au    0.00107   -0.00210   -0.02040
 62 Pd   -0.01542   -0.00926   -0.01161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698157   -0.023572   10.053363    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121593    2.423721    9.832136    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533777   -0.010894   10.033465    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.995791    2.444209    9.902863    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392355    3.262860   12.372592    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966196    0.824236   12.341134    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566498    3.246720   12.298703    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137141    0.799683   12.337360    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542715    1.644311   14.625307    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974055    4.108264   14.717165    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366661    1.643778   14.629632    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.753344    4.117170   14.706655    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212024    4.937245   16.949217    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819934    2.446544   16.903053    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.962332    2.453871   17.027346    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.565725    4.924484    9.814446    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.982133    7.396327   10.026769    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.414307    4.923549   10.028839    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.778639    7.370616   10.064428    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.211469    8.212477   12.338320    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.788078    5.726425   12.389235    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381750    8.197508   12.372874    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.985512    5.726761   12.353299    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.379598    6.527282   14.734095    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.793327    9.000832   14.636493    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.197727    6.574853   14.652446    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.629323    9.013303   14.618357    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.366998   -0.016215   16.917719    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.624944    7.381740   16.931008    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.528046   -0.012018   16.927663    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805735    7.397402   16.940919    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.390712    0.013496   10.026848    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794360    2.455847   10.027368    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864037    0.006809   10.043626    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.247458    2.450675    9.853081    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.712048    3.234682   12.290242    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.269559    0.804870   12.346426    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.182056    3.256511   12.322836    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787666    0.822502   12.352708    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204472    1.615062   14.628380    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.615431    4.084078   14.665762    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.717863    1.607194   14.642257    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.144818    4.090819   14.644574    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.508593    4.936970   16.933466    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.109119    2.451793   16.938437    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.707576    4.920519   16.961591    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.295660    2.448256   16.964435    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.177571    4.912793   10.001564    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.607294    7.390419    9.849175    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.690512    4.915243    9.928654    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.134015    7.406126    9.849322    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534650    8.223463   12.342073    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.131543    5.746143   12.301357    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053116    8.225742   12.313395    ( 0.0000,  0.0000,  0.0000)
  54 Au    13.602866    5.759621   12.294079    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060837    6.577538   14.650432    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.473345    9.009526   14.637568    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.541399    6.556296   14.653326    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964236    9.002022   14.649612    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.722904   -0.012486   16.951198    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958982    7.376021   16.928774    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.870251   -0.003981   17.068774    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.109898    7.366763   16.947787    ( 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 20:00:56  -181.888721  -3.20
iter:   2 20:03:32  -181.955906  -3.61  -2.92
iter:   3 20:06:08  -181.917744c -3.90  -2.76
iter:   4 20:08:47  -181.830291c -4.54  -2.84
iter:   5 20:11:27  -181.828798c -5.18  -3.49
iter:   6 20:14:05  -181.828362c -5.49  -3.58
iter:   7 20:16:40  -181.827650c -5.55  -3.68
iter:   8 20:19:09  -181.827641c -5.78  -3.85
iter:   9 20:21:42  -181.827613c -6.11  -4.00
iter:  10 20:24:18  -181.827451c -6.33  -4.10c
iter:  11 20:26:56  -181.827890c -6.38  -4.05c
iter:  12 20:29:25  -181.827550c -6.77  -4.12c
iter:  13 20:32:01  -181.827482c -6.90  -4.30c
iter:  14 20:34:41  -181.827521c -7.12  -4.45c
iter:  15 20:37:15  -181.827451c -7.26  -4.57c
iter:  16 20:39:49  -181.827385c -7.44c -4.72c

Converged after 16 iterations.

Dipole moment: (-32.993299, 2.647082, 0.112217) |e|*Ang

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

Kinetic:       -335.908648
Potential:      +62.900920
External:        +0.000000
XC:             +97.406624
Entropy (-ST):   -3.486984
Local:           -4.482788
--------------------------
Free energy:   -183.570877
Extrapolated:  -181.827385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51868    1.46002
  0   470     -0.49644    1.36804
  0   471     -0.48395    1.31285
  0   472     -0.46378    1.21922

  1   469     -0.45197    1.16232
  1   470     -0.43631    1.08525
  1   471     -0.41989    1.00338
  1   472     -0.40863    0.94712


Fermi level: -0.41921

No gap

Forces in eV/Ang:
  0 Pd    0.00035   -0.00585    0.00434
  1 Au    0.00469   -0.00337    0.00276
  2 Pd    0.00540   -0.00098   -0.01889
  3 Au    0.00616   -0.00144    0.01557
  4 Pd   -0.00187   -0.00870    0.00750
  5 Pd    0.00452   -0.00982    0.00272
  6 Pd    0.00379   -0.01548    0.01040
  7 Pd    0.00515   -0.02183   -0.00085
  8 Pd    0.00647   -0.01511   -0.01270
  9 Pd    0.01451   -0.00294   -0.02761
 10 Pd    0.01700   -0.00188    0.01786
 11 Pd   -0.01235   -0.00797   -0.00088
 12 Pd    0.00898   -0.01264   -0.01055
 13 Pd   -0.01203    0.00982    0.03547
 14 Au   -0.00364    0.01328   -0.02109
 15 Au    0.00360    0.00126   -0.00034
 16 Pd    0.00031    0.00249    0.01607
 17 Pd    0.00162   -0.00049    0.01536
 18 Pd   -0.00219   -0.00021    0.00742
 19 Pd   -0.01122    0.01124    0.02063
 20 Pd   -0.00142    0.01055   -0.00688
 21 Pd    0.00916    0.01247   -0.00245
 22 Au    0.01260    0.01287    0.01566
 23 Pd    0.01243   -0.00386    0.01147
 24 Pd    0.00502    0.00176    0.01408
 25 Pd   -0.01461    0.00096    0.01063
 26 Pd    0.00359    0.00929    0.00890
 27 Pd   -0.00287    0.00121    0.01473
 28 Pd    0.01071    0.00558   -0.02525
 29 Pd    0.00788    0.00382   -0.01695
 30 Pd   -0.00491   -0.00417   -0.01637
 31 Pd    0.00065    0.00281   -0.01235
 32 Pd   -0.00301   -0.00210    0.01459
 33 Pd   -0.00219    0.00217   -0.00009
 34 Au   -0.00419   -0.00879    0.02744
 35 Au   -0.00979   -0.00289   -0.00871
 36 Pd   -0.00699   -0.01420    0.02105
 37 Pd   -0.00990   -0.01515    0.00673
 38 Pd    0.00173   -0.00268   -0.00380
 39 Pd   -0.01744    0.00502    0.01205
 40 Au    0.00020    0.00517   -0.01982
 41 Pd   -0.00080   -0.00732   -0.00004
 42 Pd    0.00081   -0.00097   -0.00626
 43 Pd   -0.00902   -0.01770   -0.02361
 44 Pd    0.00272    0.00840   -0.02570
 45 Pd    0.00410    0.00772   -0.03154
 46 Pd   -0.00301   -0.00339   -0.01051
 47 Pd   -0.00638   -0.00204   -0.00393
 48 Au    0.00205    0.00915    0.02614
 49 Pd   -0.00281    0.00388   -0.04684
 50 Au    0.00236    0.00734    0.00264
 51 Pd    0.00928    0.00453    0.02118
 52 Au   -0.00665    0.00775   -0.01974
 53 Pd   -0.00306    0.01810    0.00370
 54 Au    0.00311   -0.00038    0.00502
 55 Pd   -0.01343    0.00825   -0.01444
 56 Pd   -0.00831    0.01057   -0.00215
 57 Pd    0.01483    0.00576    0.02371
 58 Pd    0.00399   -0.00883    0.01164
 59 Pd    0.00146    0.01124   -0.01162
 60 Pd   -0.01027   -0.00839    0.00138
 61 Au   -0.00542   -0.00327   -0.02133
 62 Pd   -0.00710   -0.00252   -0.01407

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    66.050    66.050   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    318.936   318.936   1.1% |
Hamiltonian:                                37.519     0.187   0.0% |
 Atomic:                                     4.704     2.998   0.0% |
  XC Correction:                             1.706     1.706   0.0% |
 Calculate atomic Hamiltonians:             24.612    24.612   0.1% |
 Communicate:                                0.038     0.038   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.100     0.100   0.0% |
 XC 3D grid:                                 7.876     7.876   0.0% |
LCAO initialization:                       287.174     0.397   0.0% |
 LCAO eigensolver:                          12.582     0.004   0.0% |
  Calculate projections:                     0.235     0.235   0.0% |
  DenseAtomicCorrection:                     0.129     0.129   0.0% |
  Distribute overlap matrix:                 0.146     0.146   0.0% |
  Orbital Layouts:                           3.019     3.019   0.0% |
  Potential matrix:                          8.937     8.937   0.0% |
  Sum over cells:                            0.111     0.111   0.0% |
 LCAO to grid:                             271.706   271.706   1.0% |
 Set positions (LCAO WFS):                   2.489     0.587   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.439     1.439   0.0% |
  ST tci:                                    0.374     0.374   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                1.077     1.077   0.0% |
Redistribute:                                0.078     0.078   0.0% |
SCF-cycle:                               27560.310   991.837   3.5% ||
 Davidson:                               23792.564  4565.099  16.1% |-----|
  Apply H:                                1916.556  1880.799   6.6% |--|
   HMM T:                                   35.757    35.757   0.1% |
  Subspace diag:                          3667.759     0.064   0.0% |
   calc_h_matrix:                         2542.624   667.906   2.4% ||
    Apply H:                              1874.718  1838.126   6.5% |--|
     HMM T:                                 36.591    36.591   0.1% |
   diagonalize:                            135.540   135.540   0.5% |
   rotate_psi:                             989.531   989.531   3.5% ||
  calc. matrices:                         8117.606  4314.414  15.2% |-----|
   Apply H:                               3803.192  3730.856  13.1% |----|
    HMM T:                                  72.336    72.336   0.3% |
  diagonalize:                            3471.649  3471.649  12.2% |----|
  rotate_psi:                             2053.896  2053.896   7.2% |--|
 Density:                                 1802.875     0.014   0.0% |
  Atomic density matrices:                   4.584     4.584   0.0% |
  Mix:                                     715.387   715.387   2.5% ||
  Multipole moments:                         0.191     0.191   0.0% |
  Pseudo density:                         1082.699  1082.687   3.8% |-|
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                              888.110     4.171   0.0% |
  Atomic:                                  140.289    99.858   0.4% |
   XC Correction:                           40.431    40.431   0.1% |
  Calculate atomic Hamiltonians:           561.973   561.973   2.0% ||
  Communicate:                               0.808     0.808   0.0% |
  Poisson:                                   2.273     2.273   0.0% |
  XC 3D grid:                              178.595   178.595   0.6% |
 Orthonormalize:                            84.923     0.005   0.0% |
  calc_s_matrix:                            14.642    14.642   0.1% |
  inverse-cholesky:                          3.012     3.012   0.0% |
  projections:                              46.299    46.299   0.2% |
  rotate_psi_s:                             20.965    20.965   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     111.385   111.385   0.4% |
-------------------------------------------------------------------
Total:                                             28382.531 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 20:40:35 2023
