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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 13:14:40 2023
Arch:   x86_64
Pid:    82200
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 ...

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

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

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.41 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 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     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 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    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 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    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 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:22:59  -239.223537
iter:   2 13:25:39  -222.158992  -1.31  -1.20
iter:   3 13:28:20  -217.682299  -1.36  -1.27
iter:   4 13:31:00  -236.791105  -0.85  -1.31
iter:   5 13:33:39  -204.918901  -0.90  -1.35
iter:   6 13:36:43  -192.740342  -1.88  -1.73
iter:   7 13:39:57  -187.954844  -1.87  -1.80
iter:   8 13:42:52  -187.473015  -2.47  -1.83
iter:   9 13:45:32  -186.894826  -2.11  -1.91
iter:  10 13:48:15  -185.324076  -2.51  -2.00
iter:  11 13:50:56  -185.058035  -2.97  -2.13
iter:  12 13:53:40  -184.924001c -3.14  -2.19
iter:  13 13:56:22  -184.714595c -2.94  -2.24
iter:  14 13:59:09  -184.673704c -3.24  -2.33
iter:  15 14:01:51  -184.669616c -3.55  -2.40
iter:  16 14:04:34  -184.935075c -3.51  -2.47
iter:  17 14:07:19  -184.631179c -3.65  -2.36
iter:  18 14:10:02  -184.614142c -4.00  -2.58
iter:  19 14:12:44  -184.598894c -4.11  -2.67
iter:  20 14:15:28  -184.591604c -4.27  -2.75
iter:  21 14:18:11  -184.589267c -4.32  -2.86
iter:  22 14:20:50  -184.602741c -4.50  -2.97
iter:  23 14:23:33  -184.584127c -4.65  -2.94
iter:  24 14:26:19  -184.576415c -4.88  -3.12
iter:  25 14:29:03  -184.573458c -4.88  -3.29
iter:  26 14:31:46  -184.572398c -5.02  -3.43
iter:  27 14:34:33  -184.571921c -5.56  -3.55
iter:  28 14:37:14  -184.572280c -5.69  -3.61
iter:  29 14:39:57  -184.571649c -5.96  -3.56
iter:  30 14:42:42  -184.571167c -5.94  -3.68
iter:  31 14:45:26  -184.571020c -6.15  -3.79
iter:  32 14:48:08  -184.571010c -6.36  -3.85
iter:  33 14:50:55  -184.570955c -6.52  -3.90
iter:  34 14:53:39  -184.571040c -6.52  -3.96
iter:  35 14:56:21  -184.571061c -6.68  -3.92
iter:  36 14:59:07  -184.570901c -6.86  -4.00c
iter:  37 15:01:53  -184.570884c -7.23  -4.13c
iter:  38 15:04:36  -184.570890c -7.22  -4.18c
iter:  39 15:07:24  -184.570877c -7.33  -4.25c
iter:  40 15:10:06  -184.570886c -7.29  -4.32c
iter:  41 15:12:50  -184.570947c -7.44c -4.30c

Converged after 41 iterations.

Dipole moment: (-26.274675, 2.972305, 0.000660) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -298.120350
Potential:      +30.467005
External:        +0.000000
XC:             +89.094173
Entropy (-ST):   -3.466628
Local:           -4.278461
--------------------------
Free energy:   -186.304261
Extrapolated:  -184.570947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44483    1.46572
  0   476     -0.41631    1.34699
  0   477     -0.40486    1.29564
  0   478     -0.37411    1.14984

  1   475     -0.37641    1.16109
  1   476     -0.34922    1.02654
  1   477     -0.34628    1.01186
  1   478     -0.33841    0.97248


Fermi level: -0.34391

No gap

Forces in eV/Ang:
  0 Au    0.21994    0.15128   -0.63990
  1 Pd    0.06245    0.11778    0.10998
  2 Pd    0.06680    0.13522    0.03729
  3 Pd   -0.14900    0.00693    0.09578
  4 Pd   -0.30781    0.06735    0.19318
  5 Pd   -0.13817    0.27122   -0.06397
  6 Pd    0.00075    0.00574    0.06429
  7 Pd    0.17823    0.24529    0.23180
  8 Pd   -0.12487    0.17106   -0.08570
  9 Pd   -0.12900   -0.07352   -0.20745
 10 Pd   -0.19965    0.40620   -0.19084
 11 Pd   -0.06629    0.12987   -0.07428
 12 Pd    0.08934   -0.08151   -0.04383
 13 Pd    0.03567    0.05899    0.08635
 14 Au   -0.00099   -0.01178    0.42848
 15 Pd   -0.13450    0.01098   -0.03305
 16 Pd   -0.00593   -0.02404    0.11204
 17 Pd    0.00300   -0.31548   -0.20008
 18 Pd   -0.07557    0.11679    0.08133
 19 Pd    0.00137   -0.17858   -0.07503
 20 Pd   -0.18358   -0.00236    0.07842
 21 Pd   -0.01392    0.02051    0.09679
 22 Au    0.25564   -0.20745    0.23109
 23 Pd   -0.00179   -0.30908    0.07796
 24 Pd    0.00905    0.02480   -0.05644
 25 Pd   -0.11607    0.07810    0.08875
 26 Pd   -0.16509   -0.21240   -0.20679
 27 Au   -0.53210    0.17462   -0.26386
 28 Au    0.07084    0.31147    0.84534
 29 Au   -0.11948   -0.32708    0.65321
 30 Pd   -0.26198    0.16663    0.08292
 31 Pd   -0.08977    0.11197   -0.04739
 32 Pd   -0.15427    0.08833   -0.11839
 33 Au   -0.21476    0.09936   -0.61709
 34 Au   -0.09133   -0.03386   -0.69325
 35 Pd    0.22825    0.18704   -0.09980
 36 Pd    0.20630    0.02867    0.09477
 37 Pd    0.22322    0.24886    0.22724
 38 Au    0.15358    0.25875    0.04005
 39 Pd   -0.27663    0.17137    0.05239
 40 Au    0.14519    0.10451    0.19751
 41 Pd    0.16760    0.15257    0.09420
 42 Pd    0.19607    0.02078   -0.02351
 43 Pd   -0.00562    0.00308   -0.07841
 44 Pd   -0.15309   -0.00981   -0.09832
 45 Pd    0.01455   -0.00481   -0.13170
 46 Pd    0.07479   -0.11573   -0.07703
 47 Pd    0.06862    0.05341    0.01181
 48 Pd   -0.00301    0.09994   -0.05225
 49 Au   -0.12649   -0.06406   -0.59898
 50 Pd    0.10332   -0.12521    0.07875
 51 Pd    0.07296   -0.21473   -0.20478
 52 Au    0.11198   -0.29404    0.01226
 53 Pd    0.03252   -0.34179    0.06638
 54 Au   -0.10982   -0.05740   -0.15025
 55 Pd   -0.01799   -0.15390    0.22331
 56 Pd    0.10707   -0.50181   -0.06478
 57 Au    0.32442   -0.13831    0.17258
 58 Pd    0.05458   -0.24615    0.09838
 59 Pd    0.25506   -0.06612    0.25950
 60 Pd    0.04721   -0.01629   -0.10431
 61 Pd   -0.05580    0.10629   -0.07582
 62 Pd    0.19818   -0.04813    0.16675
 63 Pd    0.23350   -0.23024    0.10075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.724266    0.015128    9.936010    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127281    2.469150   10.010998    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546481    0.013522   10.003729    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943665    2.458065   10.009578    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.346548    3.283232   12.336151    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944748    0.846246   12.310435    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539875    3.277070   12.323262    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138859    0.843653   12.340013    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527314    1.655354   14.625095    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.945665    4.088268   14.612920    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.357364    1.678868   14.614581    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789465    4.108608   14.626237    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223792    4.906594   16.946114    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799660    2.463272   16.959133    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377231    4.913566   16.993346    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945115    2.458470   16.947193    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539208    4.912340   10.011204    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958865    7.340568    9.979992    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369773    4.926423   10.008133    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796231    7.354258    9.992497    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.196500    8.191005   12.324675    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794702    5.735919   12.326512    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.402893    8.170495   12.339941    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958386    5.702960   12.324628    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378234    6.555472   14.628021    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784486    9.018174   14.642540    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198349    6.531753   14.612986    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.580412    9.027827   14.607279    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.384413    0.031147   17.035032    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.621674    7.339408   17.015819    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.513603    0.016663   16.958789    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.787116    7.383313   16.945758    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.361902    0.008833    9.988161    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.774618    2.467308    9.938291    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.855610   -0.003386    9.930675    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.306332    2.476076    9.990020    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.722902    3.279363   12.326310    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305830    0.844010   12.339556    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.230216    3.302371   12.320837    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.768431    0.836261   12.322071    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.229378    1.648699   14.653416    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650383    4.110877   14.643085    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721878    1.640326   14.631315    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120475    4.095928   14.625824    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524491    4.913763   16.940666    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122491    2.456891   16.937328    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709751    4.903171   16.942795    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290370    2.462713   16.951679    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214557    4.924738    9.994775    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.620974    7.365710    9.940102    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.712604    4.902223   10.007875    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128332    7.350644    9.979522    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.550999    8.161836   12.318058    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124289    5.699689   12.323471    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.041405    8.185500   12.301808    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631823    5.718478   12.339163    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063094    6.502811   14.627187    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.503594    8.996533   14.650923    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545259    6.528377   14.643504    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.984071    9.003752   14.659615    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706992   -0.001629   16.940067    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.952985    7.382745   16.942916    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.884561   -0.004813   16.967173    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.144386    7.349092   16.960573    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:16:54  -198.381296  -1.31
iter:   2 15:19:40  -192.177905  -1.46  -1.79
iter:   3 15:22:25  -193.056513  -2.00  -1.97
iter:   4 15:25:10  -186.557196  -2.41  -1.88
iter:   5 15:27:55  -185.576119  -3.02  -2.22
iter:   6 15:30:46  -185.286227  -3.10  -2.39
iter:   7 15:33:33  -185.061207  -3.26  -2.49
iter:   8 15:36:19  -185.022770c -3.82  -2.70
iter:   9 15:39:04  -184.999655c -3.66  -2.79
iter:  10 15:41:48  -184.994554c -4.30  -2.94
iter:  11 15:44:33  -184.986901c -4.68  -2.99
iter:  12 15:47:18  -184.988492c -4.76  -3.09
iter:  13 15:50:04  -184.987356c -4.75  -3.12
iter:  14 15:52:50  -184.980928c -4.94  -3.15
iter:  15 15:55:33  -184.981058c -5.21  -3.34
iter:  16 15:58:23  -184.981064c -5.53  -3.37
iter:  17 16:01:08  -184.979928c -5.64  -3.43
iter:  18 16:03:53  -184.981241c -5.47  -3.52
iter:  19 16:06:40  -184.979857c -5.65  -3.46
iter:  20 16:09:24  -184.979061c -5.91  -3.59
iter:  21 16:12:10  -184.978917c -5.96  -3.71
iter:  22 16:14:53  -184.979457c -5.83  -3.77
iter:  23 16:17:39  -184.978761c -6.12  -3.79
iter:  24 16:20:23  -184.978854c -6.37  -3.96
iter:  25 16:23:08  -184.978822c -6.80  -3.98
iter:  26 16:25:51  -184.978780c -7.01  -4.04c
iter:  27 16:28:35  -184.978808c -6.90  -4.10c
iter:  28 16:31:24  -184.978957c -6.86  -4.16c
iter:  29 16:34:10  -184.978838c -7.15  -4.20c
iter:  30 16:36:57  -184.978899c -7.44c -4.28c

Converged after 30 iterations.

Dipole moment: (-31.220246, 0.451176, 0.006818) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -325.266483
Potential:      +54.254716
External:        +0.000000
XC:             +91.979712
Entropy (-ST):   -3.472562
Local:           -4.210563
--------------------------
Free energy:   -186.715180
Extrapolated:  -184.978899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45142    1.46398
  0   476     -0.42016    1.33288
  0   477     -0.41238    1.29787
  0   478     -0.38070    1.14767

  1   475     -0.38251    1.15651
  1   476     -0.35700    1.03028
  1   477     -0.35439    1.01724
  1   478     -0.34537    0.97212


Fermi level: -0.35095

No gap

Forces in eV/Ang:
  0 Au    0.03843   -0.02331   -0.17370
  1 Pd    0.05935    0.06557    0.08517
  2 Pd    0.00711    0.03405    0.05937
  3 Pd   -0.07808    0.05981    0.04479
  4 Pd    0.02016    0.04555   -0.10319
  5 Pd   -0.06612    0.08038   -0.07278
  6 Pd   -0.03300    0.01231   -0.00662
  7 Pd    0.00664    0.02504   -0.02201
  8 Pd   -0.06013    0.12986    0.03016
  9 Pd   -0.05247    0.05095    0.09335
 10 Pd   -0.03848   -0.01487    0.09087
 11 Pd   -0.07481    0.05371    0.05450
 12 Pd    0.00147   -0.06835   -0.05115
 13 Pd    0.01087    0.05158    0.02048
 14 Au   -0.04729    0.00838    0.16005
 15 Pd   -0.08459    0.04332   -0.06006
 16 Pd    0.00302   -0.03512    0.06582
 17 Pd    0.04314   -0.06324   -0.03798
 18 Pd   -0.02128    0.00700    0.08362
 19 Pd   -0.03164   -0.03772   -0.03634
 20 Pd    0.00022   -0.02487   -0.16635
 21 Pd   -0.02227   -0.07680   -0.04656
 22 Au   -0.05154    0.11041   -0.19036
 23 Pd    0.00450   -0.09340    0.02139
 24 Pd   -0.04426   -0.11967    0.12594
 25 Pd   -0.06519    0.04951    0.08690
 26 Pd   -0.00201   -0.01435    0.04866
 27 Au    0.11542   -0.02275    0.25052
 28 Au   -0.04518   -0.02427    0.22641
 29 Au    0.03216    0.04220    0.15925
 30 Pd   -0.03183    0.03976    0.02649
 31 Pd   -0.03891    0.02738   -0.07136
 32 Pd   -0.06442    0.00948   -0.06886
 33 Au   -0.04052    0.08500   -0.21586
 34 Au    0.02824   -0.00099   -0.20003
 35 Pd    0.04523    0.05921   -0.00449
 36 Pd    0.08498   -0.00233    0.05715
 37 Pd    0.07186   -0.04601   -0.09991
 38 Au   -0.07316   -0.04592   -0.12382
 39 Pd    0.00372    0.08793   -0.08870
 40 Au    0.00925    0.05274    0.06273
 41 Pd    0.06002   -0.04585    0.08073
 42 Pd    0.06641    0.06819    0.04598
 43 Pd    0.04144   -0.07693   -0.00585
 44 Pd   -0.02658   -0.06080   -0.07125
 45 Pd   -0.01371    0.01466   -0.08131
 46 Pd    0.06315   -0.08719    0.00720
 47 Pd    0.08536    0.01970    0.02875
 48 Pd   -0.00170    0.01882   -0.02003
 49 Au   -0.02894   -0.03748   -0.26704
 50 Pd    0.02335   -0.01606    0.07655
 51 Pd   -0.00095   -0.10703   -0.07942
 52 Au    0.09674    0.01737   -0.13621
 53 Pd    0.01803   -0.09146   -0.01428
 54 Au   -0.04652   -0.06196   -0.07593
 55 Pd    0.03908    0.07173   -0.06070
 56 Pd   -0.01411    0.04505    0.06186
 57 Au   -0.17247   -0.00907    0.17193
 58 Pd    0.07204   -0.14138    0.01994
 59 Pd    0.09572   -0.01566    0.04253
 60 Pd    0.01931    0.04687    0.00222
 61 Pd    0.00130   -0.00709   -0.01909
 62 Pd    0.08548    0.00020    0.15558
 63 Pd    0.00961   -0.06242    0.05606

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.732531    0.014935    9.904652    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135351    2.478892   10.022923    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548451    0.019835   10.011374    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.931917    2.465250   10.016492    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.343719    3.289754   12.327229    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.934596    0.860335   12.300753    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535989    3.278621   12.323568    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.142661    0.850765   12.341337    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.518095    1.673593   14.627207    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937282    4.093043   14.620437    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.349437    1.683988   14.622086    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779504    4.117153   14.631418    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225479    4.897137   16.939329    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801549    2.470365   16.963014    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.371627    4.914356   17.019510    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.932843    2.463774   16.939537    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539464    4.907783   10.020877    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964013    7.327755    9.972118    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365979    4.929228   10.019391    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792515    7.346778    9.986933    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.193418    8.188026   12.306348    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791836    5.727192   12.322650    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.401131    8.180029   12.321362    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958887    5.686692   12.328475    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373158    6.541753   14.641946    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.774818    9.025347   14.654310    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195316    6.526462   14.615234    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.585040    9.028096   14.632411    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.380274    0.033553   17.076095    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.623451    7.338857   17.045694    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.505407    0.024183   16.963323    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781000    7.388444   16.936525    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.351679    0.011449    9.978021    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.766194    2.479033    9.902338    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.857400   -0.004076    9.895304    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.315541    2.486238    9.987800    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.736436    3.279574   12.334667    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.318099    0.842787   12.331599    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.224173    3.301327   12.306886    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.764187    0.849551   12.312479    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.232928    1.656700   14.664173    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.660312    4.108043   14.654218    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.733044    1.648735   14.636349    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125276    4.086891   14.623805    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518759    4.906413   16.930583    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121118    2.458541   16.925491    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718479    4.890909   16.942341    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.301617    2.465944   16.955275    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214305    4.928653    9.991523    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.615414    7.360198    9.898409    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717112    4.898205   10.018252    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.129455    7.334362    9.966671    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.564325    8.158910   12.302172    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126970    5.683097   12.322907    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.034050    8.177208   12.290293    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636136    5.724348   12.335772    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063239    6.499637   14.633399    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.488709    8.993120   14.674160    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.554694    6.507505   14.647525    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.999699    9.000783   14.669033    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710074    0.003633   16.938563    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.952194    7.383707   16.939377    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.898016   -0.005604   16.988378    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.149475    7.337820   16.968902    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:41:00  -189.901433  -1.89
iter:   2 16:43:51  -195.455867  -1.78  -2.01
iter:   3 16:46:41  -188.716192  -2.15  -1.86
iter:   4 16:49:27  -185.609404  -2.82  -2.07
iter:   5 16:52:17  -185.164520  -3.40  -2.50
iter:   6 16:55:05  -185.093074  -3.77  -2.76
iter:   7 16:57:57  -185.069758c -4.06  -2.89
iter:   8 17:00:46  -185.067245c -4.24  -3.02
iter:   9 17:03:36  -185.061874c -4.49  -3.05
iter:  10 17:06:21  -185.054005c -4.89  -3.14
iter:  11 17:09:11  -185.053211c -5.23  -3.30
iter:  12 17:12:03  -185.052520c -5.50  -3.37
iter:  13 17:14:50  -185.051968c -5.23  -3.42
iter:  14 17:17:36  -185.051636c -5.47  -3.53
iter:  15 17:20:28  -185.051756c -5.89  -3.56
iter:  16 17:23:20  -185.050880c -6.07  -3.60
iter:  17 17:26:06  -185.050793c -5.91  -3.69
iter:  18 17:28:56  -185.050965c -5.88  -3.83
iter:  19 17:31:42  -185.050508c -6.09  -3.85
iter:  20 17:34:32  -185.050484c -6.47  -4.05c
iter:  21 17:37:20  -185.050851c -6.43  -4.10c
iter:  22 17:40:09  -185.050417c -6.81  -3.98
iter:  23 17:42:56  -185.050428c -6.94  -4.25c
iter:  24 17:45:45  -185.050443c -6.86  -4.35c
iter:  25 17:48:32  -185.050451c -7.46c -4.43c

Converged after 25 iterations.

Dipole moment: (-30.438809, -0.216085, 0.007986) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -331.277900
Potential:      +59.232230
External:        +0.000000
XC:             +93.035142
Entropy (-ST):   -3.475391
Local:           -4.302228
--------------------------
Free energy:   -186.788146
Extrapolated:  -185.050451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45796    1.46830
  0   476     -0.42352    1.32361
  0   477     -0.41718    1.29494
  0   478     -0.38553    1.14471

  1   475     -0.38725    1.15310
  1   476     -0.36331    1.03462
  1   477     -0.35863    1.01120
  1   478     -0.35089    0.97250


Fermi level: -0.35639

No gap

Forces in eV/Ang:
  0 Au   -0.00489   -0.00200   -0.09718
  1 Pd   -0.00411   -0.00235    0.00653
  2 Pd   -0.02115   -0.01532   -0.00794
  3 Pd   -0.00571    0.05062   -0.03660
  4 Pd    0.06693   -0.03513   -0.03566
  5 Pd    0.02645   -0.06814    0.08921
  6 Pd    0.03212    0.00833    0.03937
  7 Pd   -0.04407   -0.07178   -0.03757
  8 Pd    0.06076   -0.05211   -0.00358
  9 Pd    0.06109   -0.00956    0.07402
 10 Pd    0.01597   -0.07447    0.06831
 11 Pd   -0.03818   -0.02662    0.02440
 12 Pd   -0.00401   -0.00119   -0.00669
 13 Pd   -0.01796   -0.00259    0.02641
 14 Au   -0.02257   -0.00177    0.12060
 15 Pd   -0.01206    0.00907    0.00405
 16 Pd    0.01923    0.00211   -0.01234
 17 Pd    0.01055    0.00605   -0.04478
 18 Pd   -0.00142   -0.01273   -0.00511
 19 Pd   -0.01806   -0.00103   -0.06056
 20 Pd    0.05592   -0.00147   -0.01541
 21 Pd   -0.01198    0.02741    0.00757
 22 Au   -0.00175    0.01236   -0.05113
 23 Pd    0.01757    0.06397    0.03760
 24 Pd   -0.00391   -0.02839   -0.01248
 25 Pd    0.06403   -0.01921   -0.07374
 26 Pd    0.04552    0.06797    0.03323
 27 Au    0.03649   -0.01860    0.07266
 28 Au   -0.00596   -0.01479    0.13305
 29 Au    0.01744    0.01913    0.07366
 30 Pd    0.02757    0.00392    0.04539
 31 Pd    0.01473   -0.01376   -0.01506
 32 Pd    0.01326   -0.01094   -0.03436
 33 Au    0.00859   -0.00002   -0.12306
 34 Au    0.00466    0.01596   -0.06907
 35 Pd    0.00021   -0.00905    0.00720
 36 Pd   -0.09076   -0.01963    0.04582
 37 Pd   -0.01882   -0.02623   -0.09677
 38 Au   -0.00056   -0.06678   -0.01680
 39 Pd    0.04789   -0.04053   -0.05815
 40 Au   -0.02676   -0.05679   -0.04393
 41 Pd   -0.02567   -0.03107   -0.05455
 42 Pd   -0.06846    0.00157   -0.01153
 43 Pd   -0.00894    0.03050   -0.00279
 44 Pd    0.00482   -0.03221    0.03416
 45 Pd   -0.00771    0.00283    0.05081
 46 Pd    0.01958   -0.00404    0.04947
 47 Pd    0.03435   -0.01495    0.07386
 48 Pd    0.00587   -0.00848   -0.03910
 49 Au    0.01903    0.00165   -0.15280
 50 Pd   -0.01929    0.01932    0.02328
 51 Pd   -0.01079   -0.01879   -0.02277
 52 Au   -0.09068    0.07146    0.01417
 53 Pd    0.01646    0.10151    0.03362
 54 Au    0.03978    0.04127   -0.01312
 55 Pd   -0.01124    0.02539   -0.05105
 56 Pd   -0.01318    0.09113    0.05737
 57 Au   -0.00590    0.01968   -0.00429
 58 Pd   -0.03179    0.07990   -0.06584
 59 Pd   -0.10201    0.00490   -0.07562
 60 Pd   -0.00633    0.04999    0.08205
 61 Pd   -0.00776   -0.02588    0.04110
 62 Pd    0.00123    0.01831    0.07693
 63 Pd   -0.02285   -0.01022    0.05513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.734863    0.015156    9.883516    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137204    2.481560   10.027128    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546822    0.020215   10.012607    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.927723    2.472802   10.014525    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.349448    3.287755   12.321547    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.934446    0.857295   12.307976    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538563    3.279975   12.328255    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.139316    0.845410   12.338246    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522063    1.673099   14.627079    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941492    4.092983   14.629989    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.348497    1.678338   14.631051    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772421    4.116837   14.635254    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225764    4.894267   16.936666    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800153    2.472121   16.967259    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367639    4.914327   17.041215    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.927851    2.466209   16.937881    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541659    4.906750   10.022392    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.966545    7.324052    9.964406    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364582    4.928921   10.022028    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789533    7.344125    9.978472    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198256    8.187076   12.300096    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789703    5.728039   12.322803    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.401311    8.183222   12.311554    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960974    5.688574   12.333934    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371424    6.535080   14.644007    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779062    9.025331   14.649441    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199066    6.531975   14.618856    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.588585    9.026660   14.646229    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.378759    0.033548   17.104445    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.625472    7.339780   17.063860    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.505487    0.027130   16.969847    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780753    7.388614   16.932275    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.349984    0.011199    9.971148    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.764250    2.482419    9.877185    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.858090   -0.002585    9.876083    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.318716    2.488494    9.987698    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.730512    3.277530   12.342277    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.319933    0.840352   12.319457    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.223033    3.294443   12.301496    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.767521    0.849057   12.303650    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.231343    1.652791   14.662723    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.660588    4.104332   14.651344    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.728958    1.651175   14.636301    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125514    4.087946   14.622710    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517299    4.900864   16.931442    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119945    2.459273   16.927642    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723190    4.886876   16.947494    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308615    2.465294   16.964501    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214885    4.929057    9.986137    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.615672    7.358732    9.868495    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716474    4.898904   10.023821    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128782    7.327308    9.960101    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.558047    8.165163   12.299644    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129615    5.688979   12.326731    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.036212    8.179462   12.285328    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635950    5.728213   12.329916    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062155    6.507344   14.641218    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.485221    8.993973   14.680316    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553789    6.510169   14.641546    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.993224    9.000338   14.663898    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710326    0.010537   16.946991    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950938    7.381416   16.942793    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.902316   -0.003923   17.003054    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.149017    7.332981   16.977563    ( 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 17:52:34  -185.588272  -2.69
iter:   2 17:55:22  -186.025126  -2.80  -2.44
iter:   3 17:58:06  -185.720650c -3.09  -2.37
iter:   4 18:00:55  -185.099730  -3.86  -2.41
iter:   5 18:03:41  -185.092284  -4.68  -3.11
iter:   6 18:06:25  -185.088215c -4.67  -3.21
iter:   7 18:09:13  -185.085102c -5.08  -3.32
iter:   8 18:11:59  -185.084068c -5.14  -3.46
iter:   9 18:14:48  -185.083803c -5.72  -3.58
iter:  10 18:17:34  -185.084928c -5.75  -3.65
iter:  11 18:20:20  -185.084387c -5.69  -3.63
iter:  12 18:23:09  -185.083536c -6.03  -3.68
iter:  13 18:25:53  -185.083220c -6.42  -4.01c
iter:  14 18:28:40  -185.083225c -6.75  -4.07c
iter:  15 18:31:17  -185.083043c -6.84  -4.15c
iter:  16 18:34:01  -185.083025c -6.89  -4.21c
iter:  17 18:36:45  -185.082868c -6.92  -4.20c
iter:  18 18:39:31  -185.082916c -7.13  -4.31c
iter:  19 18:42:13  -185.082842c -7.31  -4.37c
iter:  20 18:45:00  -185.082877c -7.16  -4.50c
iter:  21 18:47:47  -185.082850c -7.58c -4.63c

Converged after 21 iterations.

Dipole moment: (-30.145809, -1.167037, 0.009882) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -336.760679
Potential:      +63.738384
External:        +0.000000
XC:             +93.998955
Entropy (-ST):   -3.470083
Local:           -4.324468
--------------------------
Free energy:   -186.817891
Extrapolated:  -185.082850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46126    1.46749
  0   476     -0.42744    1.32548
  0   477     -0.42071    1.29508
  0   478     -0.38851    1.14217

  1   475     -0.39068    1.15276
  1   476     -0.36659    1.03351
  1   477     -0.36063    1.00370
  1   478     -0.35399    0.97053


Fermi level: -0.35989

No gap

Forces in eV/Ang:
  0 Au   -0.02091   -0.00174   -0.05904
  1 Pd   -0.02789   -0.01464    0.01254
  2 Pd   -0.00108   -0.02082   -0.01428
  3 Pd    0.02425   -0.00674   -0.01347
  4 Pd    0.04886   -0.06040    0.00375
  5 Pd    0.04909   -0.06243    0.05101
  6 Pd    0.02440   -0.00072    0.03911
  7 Pd   -0.02887   -0.04123   -0.03031
  8 Pd    0.01781   -0.06700   -0.00312
  9 Pd    0.05626   -0.01447    0.02632
 10 Pd    0.05205   -0.07356    0.02880
 11 Pd    0.01331   -0.03866    0.00942
 12 Pd    0.00310    0.01468   -0.00788
 13 Pd   -0.00938   -0.02220    0.01423
 14 Au    0.00636    0.00421    0.06942
 15 Pd    0.02047   -0.01817    0.04129
 16 Pd    0.00548    0.02057   -0.00304
 17 Pd   -0.02241    0.03967   -0.01367
 18 Pd    0.01359   -0.00898   -0.02101
 19 Pd    0.01043    0.00827   -0.04517
 20 Pd    0.06384   -0.01468   -0.00635
 21 Pd    0.03090    0.02848    0.01307
 22 Au   -0.01269   -0.01562   -0.01316
 23 Pd    0.01027    0.07643    0.01199
 24 Pd    0.01064    0.03657   -0.01492
 25 Pd    0.01197   -0.01781   -0.05452
 26 Pd    0.04036    0.02933    0.00481
 27 Au    0.03431   -0.02197    0.02619
 28 Au    0.02130   -0.00905    0.07266
 29 Au    0.00432   -0.00223    0.04420
 30 Pd    0.02091   -0.01240    0.03233
 31 Pd    0.01444   -0.00817   -0.01055
 32 Pd    0.01871   -0.00102   -0.01479
 33 Au    0.02069   -0.02618   -0.05731
 34 Au   -0.00310   -0.00015   -0.02567
 35 Pd   -0.01365   -0.02403   -0.01153
 36 Pd   -0.04921    0.00570    0.00335
 37 Pd   -0.04209   -0.03689   -0.07632
 38 Au   -0.02382   -0.00789   -0.00636
 39 Pd    0.02769   -0.03751   -0.05313
 40 Au   -0.02735   -0.03964   -0.01194
 41 Pd   -0.05740    0.01397   -0.03702
 42 Pd   -0.05013   -0.05336   -0.00895
 43 Pd   -0.00863    0.04396    0.01017
 44 Pd    0.00729    0.00879    0.03146
 45 Pd    0.00682   -0.00702    0.04030
 46 Pd   -0.01778    0.02324    0.02474
 47 Pd   -0.02272   -0.01093    0.02973
 48 Pd   -0.00070   -0.01318   -0.01908
 49 Au    0.01859    0.02310   -0.06120
 50 Pd   -0.01376    0.01536    0.01669
 51 Pd   -0.00074    0.02489   -0.00872
 52 Au   -0.03735    0.06217   -0.03561
 53 Pd   -0.01420    0.07837    0.02056
 54 Au   -0.01002    0.03296   -0.01647
 55 Pd   -0.02570    0.01971   -0.02483
 56 Pd   -0.02669    0.04855    0.03171
 57 Au    0.00287    0.03939    0.02692
 58 Pd   -0.04083    0.08733   -0.00609
 59 Pd   -0.04895    0.00419   -0.03655
 60 Pd   -0.00643   -0.00081    0.01327
 61 Pd   -0.00899   -0.00820    0.00961
 62 Pd   -0.03020    0.00993    0.01445
 63 Pd   -0.00888    0.01762    0.03299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.733948    0.014979    9.857290    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134728    2.482146   10.033624    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546357    0.018036   10.012174    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.927758    2.476327   10.012732    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359847    3.277552   12.318050    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940951    0.847909   12.318141    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543210    3.280748   12.337295    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133617    0.837356   12.331929    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525010    1.664793   14.626855    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951512    4.091324   14.640189    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.355602    1.664113   14.641443    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.769672    4.111648   14.639588    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226820    4.893675   16.932729    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798289    2.470413   16.972439    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.365910    4.915212   17.068370    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.926773    2.465123   16.942910    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543626    4.909013   10.024516    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964715    7.326729    9.956966    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365580    4.927823   10.021761    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789340    7.342845    9.965662    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.210931    8.183466   12.292612    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793664    5.731695   12.324451    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.398915    8.183658   12.301354    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963793    5.699477   12.339231    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371539    6.535911   14.645037    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.781009    9.023658   14.640106    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207136    6.538376   14.621624    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.596857    9.022294   14.661775    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.381073    0.032585   17.138259    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.627410    7.339511   17.085882    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.507439    0.027809   16.979343    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781923    7.388332   16.926686    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.350424    0.011482    9.963456    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.765265    2.481665    9.848615    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.858156   -0.002122    9.855755    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.319644    2.487360    9.985116    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.722074    3.277712   12.347892    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.315864    0.832648   12.299211    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.217183    3.289987   12.295246    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.772868    0.844972   12.288525    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.226606    1.645751   14.662250    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652637    4.104703   14.645842    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720670    1.644495   14.635700    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125056    4.094360   14.623590    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.516726    4.898533   16.935298    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120375    2.458678   16.933251    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723878    4.886713   16.953971    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309923    2.463757   16.974481    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214960    4.927738    9.979749    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.617889    7.361042    9.836029    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714724    4.901052   10.031314    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128623    7.325271    9.953026    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.551465    8.178132   12.289053    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128802    5.701873   12.331942    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.033837    8.184567   12.277871    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632182    5.734479   12.322417    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057047    6.518378   14.651429    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.481382    9.000554   14.692511    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548102    6.522442   14.638743    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.985041    9.000255   14.657238    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709942    0.014430   16.952628    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948616    7.379222   16.945219    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.901643   -0.001622   17.016315    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.148389    7.331619   16.988875    ( 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 18:51:51  -186.105170  -2.40
iter:   2 18:54:39  -185.501053  -2.58  -2.31
iter:   3 18:57:23  -185.285999  -3.45  -2.61
iter:   4 19:00:13  -185.168712c -3.96  -2.64
iter:   5 19:03:05  -185.119528c -4.48  -2.83
iter:   6 19:05:53  -185.110431c -4.33  -3.09
iter:   7 19:08:42  -185.108180c -4.82  -3.27
iter:   8 19:11:35  -185.106779c -5.15  -3.37
iter:   9 19:14:25  -185.106766c -5.65  -3.45
iter:  10 19:17:13  -185.110640c -5.40  -3.50
iter:  11 19:19:59  -185.106321c -5.40  -3.39
iter:  12 19:22:45  -185.105809c -5.85  -3.63
iter:  13 19:25:13  -185.105799c -6.19  -3.79
iter:  14 19:28:20  -185.105562c -6.45  -3.85
iter:  15 19:31:16  -185.105626c -6.20  -3.93
iter:  16 19:34:19  -185.105747c -6.37  -4.01c
iter:  17 19:37:22  -185.105270c -6.58  -3.94
iter:  18 19:40:07  -185.105287c -6.79  -4.23c
iter:  19 19:42:57  -185.105263c -7.13  -4.31c
iter:  20 19:45:44  -185.105196c -7.07  -4.37c
iter:  21 19:48:49  -185.105217c -7.30  -4.48c
iter:  22 19:52:09  -185.105250c -7.68c -4.54c

Converged after 22 iterations.

Dipole moment: (-29.240894, -1.915879, 0.008322) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -343.306915
Potential:      +69.128657
External:        +0.000000
XC:             +95.146772
Entropy (-ST):   -3.462309
Local:           -4.342609
--------------------------
Free energy:   -186.836405
Extrapolated:  -185.105250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46559    1.46661
  0   476     -0.43342    1.33182
  0   477     -0.42457    1.29186
  0   478     -0.39235    1.13861

  1   475     -0.39527    1.15291
  1   476     -0.37075    1.03148
  1   477     -0.36322    0.99388
  1   478     -0.35893    0.97243


Fermi level: -0.36445

No gap

Forces in eV/Ang:
  0 Au   -0.00655   -0.01170   -0.02119
  1 Pd   -0.01351   -0.01034    0.02386
  2 Pd    0.00732   -0.00313   -0.01153
  3 Pd    0.01869   -0.03927    0.03085
  4 Pd   -0.01621   -0.01412    0.02701
  5 Pd    0.00981   -0.00766   -0.00120
  6 Pd    0.01066    0.00099    0.02034
  7 Pd    0.00356    0.00349   -0.01547
  8 Pd   -0.02243   -0.02629    0.01516
  9 Pd    0.02131   -0.00437   -0.00619
 10 Pd    0.01783   -0.01730    0.00315
 11 Pd    0.01974   -0.00125    0.01115
 12 Pd   -0.00302    0.01553    0.00777
 13 Pd   -0.00093   -0.01008    0.02150
 14 Au    0.02638    0.00480   -0.00348
 15 Pd    0.03258   -0.02503    0.04356
 16 Pd   -0.00388    0.01013    0.03244
 17 Pd   -0.01399    0.02950   -0.01009
 18 Pd    0.01178    0.00071    0.00237
 19 Pd    0.01950    0.01371   -0.00977
 20 Pd   -0.01161   -0.00130    0.00182
 21 Pd    0.01856    0.01331    0.00813
 22 Au    0.03217   -0.02024   -0.00925
 23 Pd    0.00350    0.00155   -0.00035
 24 Pd    0.02156    0.03007    0.00847
 25 Pd    0.00064   -0.01509   -0.01407
 26 Pd   -0.00180   -0.00496   -0.00530
 27 Au   -0.01481   -0.01139    0.01109
 28 Au    0.01201   -0.00946    0.03539
 29 Au   -0.00815   -0.00355    0.02634
 30 Pd    0.00517   -0.02518    0.00850
 31 Pd    0.00627    0.00213    0.00476
 32 Pd    0.00810    0.00976   -0.01980
 33 Au    0.01859   -0.02143   -0.00318
 34 Au   -0.00958   -0.00284   -0.03351
 35 Pd   -0.01866   -0.01330   -0.02783
 36 Pd    0.00366    0.01133    0.00091
 37 Pd   -0.02670    0.01057   -0.02013
 38 Au   -0.00189    0.01403   -0.00311
 39 Pd    0.00707   -0.01656   -0.02198
 40 Au    0.02521    0.00976   -0.01399
 41 Pd   -0.02292    0.01249   -0.00030
 42 Pd   -0.01126   -0.02163   -0.01063
 43 Pd   -0.01292    0.00465    0.02473
 44 Pd    0.00966    0.02905    0.01182
 45 Pd    0.00662   -0.00622   -0.00242
 46 Pd   -0.03276    0.01336   -0.00674
 47 Pd   -0.04231    0.00164   -0.02172
 48 Pd   -0.00257   -0.00171   -0.00785
 49 Au    0.00987    0.01123    0.00609
 50 Pd   -0.00113    0.00931    0.00548
 51 Pd   -0.00769    0.03802   -0.01068
 52 Au   -0.02280    0.01147   -0.00720
 53 Pd   -0.02301    0.01756    0.01066
 54 Au    0.00464   -0.00200    0.00727
 55 Pd   -0.00704   -0.00412    0.00063
 56 Pd   -0.01732   -0.01016    0.00296
 57 Au    0.01345   -0.00189   -0.00323
 58 Pd   -0.01734    0.03660    0.02975
 59 Pd    0.00444    0.00014    0.00357
 60 Pd   -0.00465   -0.04082   -0.03876
 61 Pd    0.00039    0.01162   -0.00733
 62 Pd   -0.01562   -0.00365   -0.00629
 63 Pd    0.00147    0.02489    0.02902

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.733302    0.013421    9.848284    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133126    2.481421   10.038070    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546908    0.017403   10.011006    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.929344    2.473283   10.015953    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.360362    3.274263   12.319659    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942927    0.845281   12.320282    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545412    3.281189   12.341563    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132693    0.835811   12.328569    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523237    1.660611   14.628759    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955997    4.090730   14.642527    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358611    1.659008   14.644830    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770544    4.110788   14.642230    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.226576    4.894963   16.932682    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797725    2.469297   16.976314    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.368181    4.915929   17.074731    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.929746    2.462403   16.948477    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543749    4.910324   10.028986    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963248    7.330188    9.953705    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.366936    4.927651   10.022515    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791161    7.343989    9.961537    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212040    8.182644   12.290525    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796073    5.733728   12.325503    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.402211    8.182123   12.296896    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964902    5.701398   12.340673    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373799    6.538399   14.646801    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.781908    9.021666   14.636589    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.208643    6.539547   14.622130    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.597303    9.019963   14.667896    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.382458    0.031043   17.150994    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.627131    7.339505   17.094482    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.508451    0.025259   16.982568    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.782779    7.388555   16.925785    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.351185    0.012616    9.958992    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.767423    2.479586    9.840779    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.857235   -0.002163    9.846304    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.317913    2.485928    9.981469    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.720569    3.278777   12.349906    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.312370    0.832277   12.291970    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.215754    3.289804   12.292971    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.775117    0.842429   12.282368    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.228704    1.645466   14.660280    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648874    4.105510   14.644764    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.717624    1.641494   14.634447    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123564    4.095754   14.626570    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517655    4.900795   16.937276    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121018    2.457991   16.933934    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720788    4.887612   16.954834    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306149    2.463660   16.974578    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214743    4.927385    9.977170    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.619438    7.362452    9.827980    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714239    4.902614   10.033881    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127523    7.328483    9.949826    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.547057    8.182384   12.286125    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126323    5.706599   12.334394    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.034379    8.185238   12.276987    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630905    5.735634   12.320362    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054021    6.520186   14.654450    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.481391    9.001397   14.694867    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.545244    6.528736   14.641059    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.983573    9.000209   14.655946    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709375    0.011143   16.950009    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948216    7.379908   16.945168    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.900339   -0.001479   17.019657    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.148270    7.333765   16.995175    ( 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 19:56:27  -185.379156  -3.18
iter:   2 19:59:20  -186.715570  -2.92  -2.62
iter:   3 20:02:09  -185.229046  -3.26  -2.23
iter:   4 20:04:38  -185.116327  -4.23  -2.84
iter:   5 20:07:11  -185.113002c -4.93  -3.33
iter:   6 20:10:11  -185.110851c -5.25  -3.47
iter:   7 20:12:54  -185.109735c -5.37  -3.57
iter:   8 20:15:33  -185.109196c -5.73  -3.70
iter:   9 20:18:04  -185.109133c -6.32  -3.82
iter:  10 20:20:38  -185.109226c -6.29  -3.90
iter:  11 20:23:07  -185.109135c -6.13  -3.96
iter:  12 20:26:12  -185.109170c -6.74  -4.08c
iter:  13 20:28:48  -185.109053c -7.09  -4.23c
iter:  14 20:31:34  -185.109005c -7.04  -4.31c
iter:  15 20:34:21  -185.108962c -7.12  -4.36c
iter:  16 20:37:14  -185.108909c -7.26  -4.53c
iter:  17 20:39:49  -185.108874c -7.55c -4.65c

Converged after 17 iterations.

Dipole moment: (-29.058779, -1.653906, 0.009942) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -345.553613
Potential:      +70.988743
External:        +0.000000
XC:             +95.527665
Entropy (-ST):   -3.460480
Local:           -4.341428
--------------------------
Free energy:   -186.839114
Extrapolated:  -185.108874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46732    1.46673
  0   476     -0.43587    1.33516
  0   477     -0.42579    1.28969
  0   478     -0.39360    1.13641

  1   475     -0.39710    1.15354
  1   476     -0.37249    1.03174
  1   477     -0.36436    0.99105
  1   478     -0.36097    0.97412


Fermi level: -0.36614

No gap

Forces in eV/Ang:
  0 Au   -0.00167   -0.00061   -0.00098
  1 Pd   -0.00277   -0.00143    0.01475
  2 Pd    0.00484    0.00384   -0.00954
  3 Pd    0.01010   -0.01922    0.03052
  4 Pd   -0.01601    0.00853    0.02525
  5 Pd   -0.00814   -0.00024   -0.00246
  6 Pd   -0.01121    0.00272    0.01441
  7 Pd    0.00604    0.02197   -0.00007
  8 Pd   -0.01335    0.00631    0.01113
  9 Pd   -0.01332    0.00006   -0.00339
 10 Pd   -0.00215    0.00771   -0.00813
 11 Pd    0.01142    0.00337   -0.00272
 12 Pd   -0.00421    0.01466    0.01231
 13 Pd    0.00378   -0.00906    0.00112
 14 Au    0.01119    0.00266   -0.02811
 15 Pd    0.01935   -0.01030    0.01492
 16 Pd   -0.00290   -0.00026    0.03257
 17 Pd   -0.00768    0.00672    0.00567
 18 Pd    0.00173   -0.00271    0.01229
 19 Pd    0.01954    0.00492   -0.00226
 20 Pd   -0.00100    0.01003    0.00690
 21 Pd    0.00294   -0.01530   -0.00005
 22 Au   -0.01657   -0.00110    0.00043
 23 Pd   -0.00809   -0.00431    0.00520
 24 Pd    0.00228    0.01013   -0.00288
 25 Pd   -0.00534   -0.00152   -0.00472
 26 Pd   -0.01093   -0.01470   -0.00741
 27 Au   -0.00822   -0.00044   -0.01059
 28 Au    0.00615   -0.00927    0.00583
 29 Au   -0.00544   -0.00415    0.01223
 30 Pd   -0.00470   -0.01432   -0.00217
 31 Pd    0.00487    0.00084    0.01362
 32 Pd   -0.00075    0.00444   -0.00744
 33 Au    0.00098   -0.00042    0.01906
 34 Au   -0.00109   -0.00521   -0.02781
 35 Pd   -0.00323   -0.00485   -0.01992
 36 Pd    0.02099    0.00542   -0.00630
 37 Pd    0.00580    0.00702   -0.00174
 38 Au   -0.00336    0.01869   -0.00829
 39 Pd   -0.00910    0.00909    0.00151
 40 Au    0.00383    0.00874   -0.01034
 41 Pd    0.00382    0.01030    0.00324
 42 Pd    0.01788    0.00057   -0.01630
 43 Pd    0.00291   -0.00687    0.01388
 44 Pd    0.01153    0.01564   -0.00622
 45 Pd   -0.00220   -0.00501   -0.01662
 46 Pd   -0.01838    0.00417   -0.01484
 47 Pd   -0.01994   -0.00244   -0.03181
 48 Pd   -0.00273    0.00687    0.00097
 49 Au    0.00350    0.00301    0.03102
 50 Pd    0.00696    0.00124   -0.00270
 51 Pd   -0.00638    0.02265   -0.00600
 52 Au    0.03296   -0.01881   -0.00389
 53 Pd   -0.00440   -0.01996    0.00971
 54 Au   -0.02274   -0.00372    0.00973
 55 Pd    0.00158   -0.00674    0.00776
 56 Pd   -0.00383   -0.02273   -0.00455
 57 Au    0.00163    0.00071    0.00060
 58 Pd    0.00389   -0.01599    0.01477
 59 Pd    0.02085   -0.00356   -0.01662
 60 Pd   -0.00150   -0.02330   -0.04047
 61 Pd    0.00699    0.00572   -0.00657
 62 Pd   -0.00549    0.00052   -0.02628
 63 Pd   -0.00501    0.01563    0.00885

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    66.356    66.356   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    274.370   274.370   1.0% |
Hamiltonian:                                44.478     0.143   0.0% |
 Atomic:                                    16.769    14.953   0.1% |
  XC Correction:                             1.816     1.816   0.0% |
 Calculate atomic Hamiltonians:             19.708    19.708   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.079     0.079   0.0% |
 XC 3D grid:                                 7.759     7.759   0.0% |
LCAO initialization:                       268.850     0.378   0.0% |
 LCAO eigensolver:                          17.358     0.004   0.0% |
  Calculate projections:                     0.152     0.152   0.0% |
  DenseAtomicCorrection:                     0.141     0.141   0.0% |
  Distribute overlap matrix:                 0.124     0.124   0.0% |
  Orbital Layouts:                           1.900     1.900   0.0% |
  Potential matrix:                         14.942    14.942   0.1% |
  Sum over cells:                            0.095     0.095   0.0% |
 LCAO to grid:                             248.858   248.858   0.9% |
 Set positions (LCAO WFS):                   2.256     0.488   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.297     1.297   0.0% |
  ST tci:                                    0.381     0.381   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                1.027     1.027   0.0% |
Redistribute:                                0.059     0.059   0.0% |
SCF-cycle:                               25997.850  2823.344  10.6% |---|
 Davidson:                               20468.872  4068.562  15.2% |-----|
  Apply H:                                1601.874  1573.916   5.9% |-|
   HMM T:                                   27.958    27.958   0.1% |
  Subspace diag:                          3314.720     0.051   0.0% |
   calc_h_matrix:                         2319.705   642.660   2.4% ||
    Apply H:                              1677.044  1646.459   6.2% |-|
     HMM T:                                 30.585    30.585   0.1% |
   diagonalize:                             68.342    68.342   0.3% |
   rotate_psi:                             926.623   926.623   3.5% ||
  calc. matrices:                         7222.499  3918.776  14.6% |-----|
   Apply H:                               3303.723  3245.606  12.1% |----|
    HMM T:                                  58.117    58.117   0.2% |
  diagonalize:                            2443.102  2443.102   9.1% |---|
  rotate_psi:                             1818.115  1818.115   6.8% |--|
 Density:                                 1677.621     0.010   0.0% |
  Atomic density matrices:                   3.667     3.667   0.0% |
  Mix:                                     609.056   609.056   2.3% ||
  Multipole moments:                         0.178     0.178   0.0% |
  Pseudo density:                         1064.711  1064.701   4.0% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              957.758     2.920   0.0% |
  Atomic:                                  280.611   230.212   0.9% |
   XC Correction:                           50.399    50.399   0.2% |
  Calculate atomic Hamiltonians:           498.224   498.224   1.9% ||
  Communicate:                               1.255     1.255   0.0% |
  Poisson:                                   1.432     1.432   0.0% |
  XC 3D grid:                              173.316   173.316   0.6% |
 Orthonormalize:                            70.255     0.003   0.0% |
  calc_s_matrix:                            12.357    12.357   0.0% |
  inverse-cholesky:                          0.979     0.979   0.0% |
  projections:                              38.947    38.947   0.1% |
  rotate_psi_s:                             17.969    17.969   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     102.376   102.376   0.4% |
-------------------------------------------------------------------
Total:                                             26755.368 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 20:40:36 2023
