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

User:   lacmarco@node054.cluster
Date:   Mon Mar 27 13:17:42 2023
Arch:   x86_64
Pid:    88961
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: -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: 254.04 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     Pd               
                 Au     Pd    PAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Au            
       Au     Pd    APd    AAu    Au     Pd                 
                          Pd     Pd     Au     Au           
               Au    PPd    PPd    PAu    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    PPd    PPd    APd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    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 Au     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 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 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 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 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 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 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 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 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 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:26:16  -238.731581
iter:   2 13:29:04  -223.832211  -1.32  -1.20
iter:   3 13:31:51  -246.773437  -1.29  -1.26
iter:   4 13:34:39  -205.964158  -1.18  -1.22
iter:   5 13:37:24  -199.972053  -0.73  -1.41
iter:   6 13:40:12  -191.164304  -1.92  -1.74
iter:   7 13:42:58  -187.931305  -2.30  -1.79
iter:   8 13:45:44  -185.858066  -2.03  -1.85
iter:   9 13:48:30  -188.035565  -2.05  -1.95
iter:  10 13:51:20  -185.199439  -2.74  -1.97
iter:  11 13:54:07  -184.934376  -3.23  -2.07
iter:  12 13:56:54  -184.792269c -3.19  -2.15
iter:  13 13:59:42  -184.607902c -3.08  -2.28
iter:  14 14:02:27  -184.562108c -3.55  -2.51
iter:  15 14:05:11  -184.635515c -3.59  -2.59
iter:  16 14:07:59  -184.665727c -3.73  -2.57
iter:  17 14:10:48  -184.478702c -3.90  -2.57
iter:  18 14:13:30  -184.462012c -4.17  -2.83
iter:  19 14:16:19  -184.455661c -4.49  -2.96
iter:  20 14:19:08  -184.451855c -4.82  -3.02
iter:  21 14:21:55  -184.454974c -4.61  -3.10
iter:  22 14:24:45  -184.511983c -4.43  -3.10
iter:  23 14:27:36  -184.447779c -4.67  -2.89
iter:  24 14:30:22  -184.447157c -5.30  -3.31
iter:  25 14:33:10  -184.446772c -5.81  -3.35
iter:  26 14:35:57  -184.446627c -5.82  -3.42
iter:  27 14:38:46  -184.446203c -5.82  -3.53
iter:  28 14:41:32  -184.450500c -5.47  -3.61
iter:  29 14:44:21  -184.446177c -5.80  -3.51
iter:  30 14:47:09  -184.446135c -6.21  -3.74
iter:  31 14:49:56  -184.446379c -6.29  -3.84
iter:  32 14:52:49  -184.446515c -6.53  -3.95
iter:  33 14:55:42  -184.446323c -6.93  -3.98
iter:  34 14:58:39  -184.446566c -6.97  -4.06c
iter:  35 15:01:32  -184.445938c -6.74  -4.04c
iter:  36 15:04:31  -184.445899c -6.78  -4.11c
iter:  37 15:07:28  -184.445929c -7.10  -4.27c
iter:  38 15:10:27  -184.445868c -7.58c -4.36c

Converged after 38 iterations.

Dipole moment: (-32.543137, -0.009792, -0.015590) |e|*Ang

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

Kinetic:       -306.918210
Potential:      +39.730887
External:        +0.000000
XC:             +88.711662
Entropy (-ST):   -3.451359
Local:           -4.244528
--------------------------
Free energy:   -186.171548
Extrapolated:  -184.445868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43873    1.43095
  0   476     -0.42991    1.39435
  0   477     -0.40915    1.30331
  0   478     -0.39956    1.25913

  1   475     -0.37443    1.13863
  1   476     -0.36491    1.09167
  1   477     -0.34788    1.00677
  1   478     -0.33871    0.96097


Fermi level: -0.34652

No gap

Forces in eV/Ang:
  0 Pd    0.13847    0.00074    0.06450
  1 Pd   -0.01005   -0.01775    0.12006
  2 Pd   -0.00955    0.09198   -0.04839
  3 Pd   -0.06912   -0.14212    0.06571
  4 Pd   -0.02105   -0.21198   -0.11291
  5 Pd   -0.00449    0.30254    0.04929
  6 Pd   -0.00079   -0.09697   -0.27394
  7 Pd   -0.00302    0.09175   -0.10199
  8 Pd    0.12887   -0.27330   -0.07614
  9 Au   -0.16145   -0.08267   -0.22669
 10 Pd   -0.18981   -0.16460   -0.20465
 11 Au    0.26911    0.12099   -0.22988
 12 Pd    0.06592    0.03391    0.12186
 13 Pd    0.00547    0.06221    0.26425
 14 Au   -0.00448    0.14197    0.77667
 15 Pd   -0.14230   -0.12189    0.10182
 16 Pd   -0.13530   -0.01117    0.09217
 17 Pd    0.00935    0.02577    0.05136
 18 Au    0.00387    0.00204   -0.40268
 19 Pd   -0.01365    0.10150   -0.05350
 20 Au   -0.25444    0.00731   -0.01825
 21 Pd    0.05415    0.03002    0.03783
 22 Pd   -0.12978   -0.01658    0.04638
 23 Pd   -0.11993    0.19022    0.04526
 24 Pd   -0.02332    0.42052   -0.21343
 25 Pd    0.00501   -0.11586    0.06663
 26 Pd   -0.09932    0.08926    0.08694
 27 Pd   -0.19077    0.18244    0.09175
 28 Au   -0.21558    0.03067    0.46230
 29 Pd   -0.23020    0.03564    0.05657
 30 Pd   -0.11939   -0.00780   -0.08855
 31 Pd    0.08061    0.14748   -0.09503
 32 Pd   -0.12850    0.10047   -0.07428
 33 Pd    0.02039   -0.00344    0.04678
 34 Au    0.01493    0.00821   -0.44834
 35 Pd    0.06422    0.10449    0.08427
 36 Pd   -0.05710    0.03095   -0.28986
 37 Pd    0.11101   -0.02539   -0.09567
 38 Pd    0.07865    0.06924   -0.26759
 39 Pd   -0.10888    0.15922    0.04625
 40 Au   -0.08589   -0.01482   -0.24752
 41 Pd   -0.18626    0.09820   -0.23204
 42 Au    0.14764   -0.22019   -0.02985
 43 Au    0.15505   -0.09747   -0.22115
 44 Pd    0.02042    0.09396    0.21516
 45 Pd    0.12883   -0.18603    0.20250
 46 Au   -0.13625   -0.06520    0.79127
 47 Pd    0.00077    0.08068    0.25233
 48 Pd    0.13106   -0.02475    0.06069
 49 Pd    0.00219   -0.09399   -0.16540
 50 Pd    0.00525   -0.00006    0.10674
 51 Pd    0.00322   -0.14650   -0.06417
 52 Pd    0.17976   -0.15607    0.17337
 53 Pd    0.14804   -0.09647   -0.25249
 54 Au    0.20816    0.10898   -0.19411
 55 Pd   -0.07721   -0.32993   -0.12676
 56 Au   -0.10471    0.21017   -0.03034
 57 Pd    0.08549   -0.09366   -0.21318
 58 Pd    0.18668    0.27994   -0.06940
 59 Pd    0.11933   -0.36609   -0.23176
 60 Pd    0.13381   -0.08158    0.05402
 61 Pd   -0.02294    0.02084   -0.04268
 62 Au    0.18042   -0.15311    0.63760
 63 Pd    0.15856   -0.05561    0.10929

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716119    0.000074   10.006450    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.120031    2.455597   10.012006    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538845    0.009198    9.995161    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951653    2.443160   10.006571    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375224    3.255298   12.305542    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958116    0.849378   12.321762    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539721    3.266799   12.289438    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120735    0.828299   12.306633    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552687    1.610918   14.626051    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.942420    4.087353   14.610996    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358348    1.621788   14.613200    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.823005    4.107719   14.610677    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221451    4.918135   16.962683    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796641    2.463593   16.976923    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376882    4.928941   17.028165    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944335    2.445183   16.960680    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526270    4.913627   10.009217    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959500    7.374693   10.005136    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377717    4.914949    9.959732    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794729    7.382267    9.994650    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.189414    8.191971   12.315008    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801509    5.736871   12.320615    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364351    8.189582   12.321471    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946572    5.752890   12.321359    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374998    6.595044   14.612322    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796595    8.998778   14.640328    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204926    6.561918   14.642359    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.614546    9.028608   14.642840    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.355772    0.003067   16.996728    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.610602    7.375680   16.956155    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527861   -0.000780   16.941642    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804155    7.386865   16.940994    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364479    0.010047    9.992572    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798133    2.457028   10.004678    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.866236    0.000821    9.955166    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289930    2.467821   10.008427    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696561    3.279591   12.287847    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294609    0.816585   12.307266    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222723    3.283420   12.290073    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.785206    0.835046   12.321457    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.206270    1.636766   14.608913    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.614996    4.105440   14.610462    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.717036    1.616229   14.630681    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.136541    4.085873   14.611550    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541842    4.924140   16.972014    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.133919    2.438769   16.970747    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.688647    4.908224   17.029624    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283584    2.465440   16.975731    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.227964    4.912269   10.006069    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633842    7.362717    9.983460    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702796    4.914738   10.010674    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121359    7.357466    9.993583    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557776    8.175633   12.334169    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.135840    5.724221   12.291584    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.073203    8.202139   12.297422    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625902    5.700876   12.304156    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.041916    6.574009   14.630631    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479701    9.000998   14.612348    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.558469    6.580986   14.626725    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.970498    8.973755   14.610489    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715652   -0.008158   16.955900    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956271    7.374200   16.946230    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.882785   -0.015311   17.014257    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136892    7.366555   16.961427    ( 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 15:14:57  -198.109157  -1.52
iter:   2 15:18:02  -239.890082  -1.19  -1.78
iter:   3 15:21:01  -189.638733  -1.82  -1.48
iter:   4 15:24:06  -185.626421  -2.34  -2.08
iter:   5 15:27:07  -185.049785  -2.96  -2.37
iter:   6 15:30:09  -184.865332  -3.17  -2.51
iter:   7 15:33:13  -184.799501c -3.71  -2.63
iter:   8 15:36:09  -184.758460c -3.64  -2.76
iter:   9 15:39:07  -184.754061c -3.97  -2.93
iter:  10 15:43:10  -184.758138c -4.44  -3.02
iter:  11 15:46:06  -184.751681c -4.77  -2.99
iter:  12 15:49:23  -184.741788c -5.06  -3.07
iter:  13 15:52:27  -184.741103c -5.03  -3.20
iter:  14 15:55:30  -184.738763c -4.86  -3.27
iter:  15 15:58:23  -184.738891c -5.37  -3.39
iter:  16 16:01:21  -184.738902c -5.67  -3.46
iter:  17 16:04:03  -184.745639c -5.30  -3.41
iter:  18 16:06:57  -184.737538c -5.43  -3.33
iter:  19 16:09:48  -184.737406c -5.67  -3.62
iter:  20 16:12:48  -184.736958c -5.94  -3.76
iter:  21 16:15:56  -184.737034c -6.23  -3.82
iter:  22 16:18:48  -184.736906c -6.40  -3.93
iter:  23 16:21:44  -184.738999c -5.98  -3.92
iter:  24 16:24:38  -184.737090c -6.42  -3.76
iter:  25 16:27:29  -184.737248c -6.83  -4.14c
iter:  26 16:30:28  -184.737250c -7.20  -4.21c
iter:  27 16:33:29  -184.737433c -7.21  -4.25c
iter:  28 16:36:25  -184.737350c -7.29  -4.28c
iter:  29 16:39:23  -184.737717c -7.23  -4.36c
iter:  30 16:42:11  -184.737299c -7.19  -4.27c
iter:  31 16:44:58  -184.737460c -7.30  -4.35c
iter:  32 16:47:43  -184.737460c -7.64c -4.64c

Converged after 32 iterations.

Dipole moment: (-29.243508, 0.180073, -0.032026) |e|*Ang

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

Kinetic:       -320.427995
Potential:      +50.756380
External:        +0.000000
XC:             +90.925911
Entropy (-ST):   -3.459788
Local:           -4.261862
--------------------------
Free energy:   -186.467354
Extrapolated:  -184.737460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44799    1.43994
  0   476     -0.43614    1.39095
  0   477     -0.41407    1.29364
  0   478     -0.40717    1.26181

  1   475     -0.38197    1.14108
  1   476     -0.37603    1.11186
  1   477     -0.35811    1.02276
  1   478     -0.34575    0.96095


Fermi level: -0.35356

No gap

Forces in eV/Ang:
  0 Pd    0.05428   -0.00447    0.03345
  1 Pd   -0.01381   -0.01258   -0.01027
  2 Pd    0.02875    0.01972   -0.01119
  3 Pd   -0.02244   -0.03590   -0.03845
  4 Pd    0.01415    0.09017   -0.10944
  5 Pd   -0.05425   -0.03355   -0.03516
  6 Pd   -0.00284   -0.02691   -0.13831
  7 Pd    0.00817    0.01537   -0.02523
  8 Pd   -0.02617   -0.07581   -0.02913
  9 Au    0.19874    0.06609    0.10065
 10 Pd    0.01344   -0.03020    0.10715
 11 Au   -0.22531    0.07441    0.11746
 12 Pd   -0.01933    0.00274    0.05860
 13 Pd   -0.01166    0.01416    0.01013
 14 Au    0.00893    0.02213    0.19567
 15 Pd   -0.04077    0.02955   -0.00881
 16 Pd   -0.00175   -0.02271   -0.00952
 17 Pd   -0.00090    0.01779    0.02944
 18 Au   -0.01297    0.00070   -0.15447
 19 Pd   -0.01229    0.02573   -0.03265
 20 Au    0.08282    0.02950   -0.04628
 21 Pd   -0.09263   -0.02159   -0.11298
 22 Pd    0.00145    0.03615   -0.10256
 23 Pd    0.07160   -0.04534   -0.08248
 24 Pd    0.04053   -0.10463    0.04102
 25 Pd    0.00553   -0.00847   -0.02097
 26 Pd    0.00520    0.07149    0.02554
 27 Pd   -0.00488    0.01430   -0.01336
 28 Au    0.03488   -0.01646    0.18972
 29 Pd   -0.06328    0.00548    0.03265
 30 Pd   -0.08307   -0.00265    0.00686
 31 Pd   -0.00745    0.02393   -0.02231
 32 Pd   -0.05837    0.04225   -0.04544
 33 Pd    0.01371   -0.00676   -0.00985
 34 Au   -0.02143   -0.02127   -0.16822
 35 Pd    0.02941   -0.00140   -0.02040
 36 Pd    0.00736   -0.03168   -0.01327
 37 Pd   -0.02096   -0.04010   -0.11142
 38 Pd   -0.00725   -0.04870   -0.17407
 39 Pd    0.05827    0.00725   -0.13858
 40 Au    0.03996   -0.14335    0.13530
 41 Pd    0.17802    0.01651    0.03154
 42 Au   -0.03322   -0.00425    0.06149
 43 Au   -0.15360    0.05925    0.08996
 44 Pd   -0.01913    0.00497    0.02583
 45 Pd    0.03678   -0.02426    0.04411
 46 Au    0.02487   -0.03461    0.24626
 47 Pd   -0.00706   -0.00854    0.01460
 48 Pd    0.00966    0.02449   -0.03141
 49 Pd   -0.01373   -0.02512   -0.03361
 50 Pd    0.00752    0.01657   -0.03100
 51 Pd    0.02857   -0.02295   -0.06841
 52 Pd    0.02689    0.07416   -0.12700
 53 Pd   -0.00485   -0.01604    0.00105
 54 Au   -0.08983    0.01316   -0.12868
 55 Pd    0.02325    0.05377   -0.02001
 56 Au   -0.00783   -0.07742    0.06873
 57 Pd    0.03713    0.07562    0.13885
 58 Pd   -0.04603   -0.05065    0.05945
 59 Pd   -0.01650    0.09561    0.04404
 60 Pd    0.01530   -0.03372    0.01959
 61 Pd    0.04686   -0.01275   -0.00582
 62 Au    0.03782    0.02443    0.19234
 63 Pd   -0.00215   -0.02225    0.01115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.724183   -0.000390   10.011076    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118395    2.453964   10.012890    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541751    0.012815    9.993172    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948124    2.436994   10.003557    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376385    3.261412   12.292023    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952262    0.850789   12.318829    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539405    3.262334   12.270191    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121556    0.831448   12.302265    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552023    1.598339   14.621693    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.960932    4.093032   14.617983    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356653    1.615859   14.621243    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.803437    4.117639   14.619402    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220478    4.918986   16.970933    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795489    2.466128   16.982356    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377759    4.933639   17.061807    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937648    2.446322   16.961419    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.523854    4.911023   10.009722    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959558    7.377013   10.009118    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376399    4.915057    9.936642    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793194    7.386680    9.990291    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.194044    8.195234   12.309777    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792533    5.735065   12.309203    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362368    8.193160   12.311310    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952224    5.751193   12.313317    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378931    6.590827   14.613175    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797267    8.995967   14.639191    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203844    6.571004   14.646512    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.610883    9.033137   14.642928    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.355936    0.001818   17.024555    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.600068    7.376851   16.960566    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517045   -0.001191   16.940914    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804689    7.391844   16.937052    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.356144    0.016202    9.986508    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799929    2.456251   10.004400    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.864200   -0.001310    9.929859    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294121    2.469393   10.007642    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696405    3.276726   12.281658    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294205    0.811894   12.293820    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223247    3.279373   12.267121    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789619    0.838442   12.307456    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.209111    1.621251   14.619249    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630892    4.108818   14.609999    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.715929    1.612148   14.636739    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.122733    4.090579   14.617489    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540141    4.926217   16.978310    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.139960    2.433119   16.978783    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.689051    4.903463   17.068895    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282844    2.465860   16.981443    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231152    4.914469   10.003723    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632416    7.358492    9.977154    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703684    4.916502   10.009130    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124455    7.352607    9.985238    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.563603    8.180962   12.323496    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.137763    5.720922   12.287535    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.067063    8.205336   12.280515    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627107    5.701168   12.299935    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.039356    6.569224   14.637454    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.485064    9.007510   14.623627    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556641    6.580203   14.631915    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.970707    8.977909   14.611362    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719487   -0.013095   16.958877    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960885    7.373185   16.944906    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.889787   -0.015232   17.045252    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.139276    7.363268   16.964415    ( 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 16:51:44  -187.993133  -2.24
iter:   2 16:54:39  -203.398698  -1.80  -2.06
iter:   3 16:57:29  -185.927760  -2.30  -1.73
iter:   4 17:00:22  -184.934978  -2.96  -2.39
iter:   5 17:03:14  -184.834978  -3.62  -2.74
iter:   6 17:06:08  -184.808842c -3.90  -2.92
iter:   7 17:09:08  -184.802056c -4.74  -3.09
iter:   8 17:12:24  -184.798298c -4.62  -3.18
iter:   9 17:15:29  -184.794904c -4.86  -3.28
iter:  10 17:18:31  -184.794969c -5.42  -3.45
iter:  11 17:21:32  -184.794050c -5.68  -3.50
iter:  12 17:24:36  -184.793933c -5.30  -3.62
iter:  13 17:27:43  -184.793423c -5.83  -3.83
iter:  14 17:30:41  -184.793634c -6.32  -3.71
iter:  15 17:33:42  -184.792969c -6.47  -3.93
iter:  16 17:36:41  -184.792682c -6.15  -3.90
iter:  17 17:39:45  -184.792619c -6.43  -4.12c
iter:  18 17:42:48  -184.792630c -6.84  -4.18c
iter:  19 17:45:45  -184.792557c -7.06  -4.35c
iter:  20 17:48:49  -184.793001c -6.84  -4.31c
iter:  21 17:51:46  -184.792688c -7.32  -4.31c
iter:  22 17:54:42  -184.792764c -7.53c -4.57c

Converged after 22 iterations.

Dipole moment: (-30.216298, 0.362633, -0.038151) |e|*Ang

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

Kinetic:       -326.621063
Potential:      +55.847867
External:        +0.000000
XC:             +92.035576
Entropy (-ST):   -3.463251
Local:           -4.323519
--------------------------
Free energy:   -186.524390
Extrapolated:  -184.792764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45424    1.44432
  0   476     -0.44245    1.39576
  0   477     -0.41887    1.29198
  0   478     -0.41345    1.26698

  1   475     -0.38795    1.14510
  1   476     -0.38125    1.11213
  1   477     -0.36350    1.02389
  1   478     -0.35029    0.95785


Fermi level: -0.35873

No gap

Forces in eV/Ang:
  0 Pd    0.01645    0.00617   -0.03177
  1 Pd   -0.02392   -0.00852   -0.07759
  2 Pd    0.01454   -0.01256   -0.04219
  3 Pd    0.00737    0.00585   -0.08433
  4 Pd    0.00022    0.05335   -0.03482
  5 Pd    0.02058   -0.02208   -0.00756
  6 Pd    0.01134    0.04007    0.07522
  7 Pd   -0.01937   -0.00900    0.02735
  8 Pd   -0.04354    0.10456   -0.02996
  9 Au   -0.06263    0.00248    0.04455
 10 Pd    0.05237   -0.00530    0.06020
 11 Au    0.06671   -0.04710    0.04492
 12 Pd   -0.01327   -0.00537    0.01162
 13 Pd   -0.01128    0.00296   -0.00678
 14 Au    0.00019    0.00197    0.13894
 15 Pd   -0.01110    0.02627   -0.01210
 16 Pd    0.02057   -0.00798   -0.05548
 17 Pd    0.00090    0.00101   -0.02935
 18 Au   -0.01180   -0.00254   -0.12878
 19 Pd    0.00539    0.00452   -0.04217
 20 Au    0.02498   -0.01799   -0.02798
 21 Pd   -0.02440   -0.00371   -0.06969
 22 Pd    0.04616    0.01008   -0.01424
 23 Pd    0.02990   -0.05088   -0.03504
 24 Pd   -0.00501   -0.04202    0.02782
 25 Pd   -0.03718   -0.00116   -0.07586
 26 Pd    0.01566   -0.02637   -0.03842
 27 Pd    0.09377   -0.03994    0.01004
 28 Au    0.01713   -0.02371    0.10445
 29 Pd    0.00578    0.00280    0.03094
 30 Pd   -0.00941   -0.00138    0.03636
 31 Pd   -0.02747   -0.01331    0.02053
 32 Pd   -0.01764    0.01238   -0.06671
 33 Pd   -0.00309   -0.00168   -0.08329
 34 Au   -0.01399   -0.00987   -0.12918
 35 Pd    0.02479   -0.02899   -0.08455
 36 Pd    0.01126   -0.03273    0.05050
 37 Pd   -0.03337   -0.00401   -0.03941
 38 Pd   -0.02389   -0.01873    0.08243
 39 Pd    0.03530   -0.02725   -0.04746
 40 Au    0.00027    0.06816    0.04797
 41 Pd   -0.04637   -0.03854    0.04683
 42 Au   -0.02296    0.02196    0.01406
 43 Au    0.06064   -0.01752    0.07323
 44 Pd   -0.00981   -0.02114   -0.00261
 45 Pd   -0.00110    0.01091    0.01174
 46 Au    0.01978   -0.00330    0.14343
 47 Pd    0.00131   -0.01228    0.00088
 48 Pd   -0.01504    0.03319   -0.06832
 49 Pd   -0.01570   -0.00527   -0.05467
 50 Pd    0.00959    0.01110   -0.05682
 51 Pd    0.01379    0.00153   -0.06258
 52 Pd   -0.06097    0.04888   -0.05888
 53 Pd   -0.00606    0.03232    0.05702
 54 Au    0.01657   -0.01138    0.02968
 55 Pd    0.00015    0.06242    0.02812
 56 Au    0.00914    0.02776    0.03906
 57 Pd   -0.03918   -0.00255    0.07493
 58 Pd   -0.02717   -0.05397   -0.00971
 59 Pd   -0.01125    0.03729    0.04363
 60 Pd   -0.01778   -0.00970    0.03374
 61 Pd    0.03147   -0.00459    0.00263
 62 Au    0.00463    0.01515    0.12931
 63 Pd   -0.03139   -0.00043    0.01753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.730906    0.000173   10.009595    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114483    2.451988   10.003969    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544996    0.013421    9.986573    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947003    2.434039    9.991601    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376887    3.270252   12.280385    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951989    0.850075   12.316648    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540695    3.264803   12.269043    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119470    0.832278   12.303132    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546733    1.604229   14.615361    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.961292    4.095760   14.626059    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.361624    1.611491   14.631943    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.803582    4.117072   14.628368    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218611    4.918878   16.977052    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793506    2.468044   16.985401    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378195    4.936868   17.099770    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.932270    2.449672   16.960713    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524661    4.908669   10.003309    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959745    7.378406   10.007568    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.374259    4.914794    9.906923    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793063    7.389906    9.982502    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.198328    8.194576   12.303539    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785245    5.733841   12.294850    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366685    8.196133   12.304700    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958270    5.744743   12.305088    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380120    6.585343   14.616154    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792869    8.993892   14.629246    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204848    6.572527   14.644053    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.620172    9.031116   14.644685    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.357198   -0.001685   17.053776    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.594542    7.377952   16.966958    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.509956   -0.001606   16.944790    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801818    7.393285   16.937290    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.349182    0.021286    9.974645    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800514    2.455637    9.993835    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.861478   -0.003583    9.898784    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299655    2.466950    9.996843    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697500    3.271276   12.283708    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290259    0.808952   12.281711    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220819    3.275309   12.265099    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795797    0.837376   12.294708    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.210143    1.622250   14.629315    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631924    4.106014   14.614672    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.713138    1.611916   14.641381    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.124406    4.090202   14.628741    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538144    4.924978   16.982084    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.143396    2.430861   16.985189    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.691141    4.900391   17.110274    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282651    2.464873   16.985549    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231413    4.919680    9.994119    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629717    7.355298    9.966286    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705372    4.918790   10.001605    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127758    7.349724    9.972828    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559520    8.189106   12.311523    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138628    5.722978   12.291649    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.067129    8.205967   12.275073    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627358    5.707748   12.300858    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.038774    6.571396   14.645665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.483098    9.009955   14.637765    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553139    6.574227   14.632906    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.969929    8.983011   14.616285    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719729   -0.017148   16.964909    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.967074    7.372196   16.944391    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.894671   -0.013972   17.080030    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137179    7.361334   16.968639    ( 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 17:58:52  -186.272647  -2.39
iter:   2 18:01:39  -186.801366  -2.30  -2.20
iter:   3 18:04:23  -186.681377  -2.70  -2.22
iter:   4 18:07:15  -184.865279  -3.48  -2.20
iter:   5 18:10:04  -184.844579  -4.26  -2.97
iter:   6 18:12:58  -184.836863c -4.24  -3.05
iter:   7 18:15:51  -184.830806c -4.85  -3.16
iter:   8 18:18:47  -184.827880c -4.81  -3.29
iter:   9 18:22:11  -184.827014c -5.37  -3.44
iter:  10 18:25:22  -184.828642c -5.60  -3.52
iter:  11 18:28:17  -184.828504c -5.45  -3.55
iter:  12 18:31:18  -184.826877c -5.70  -3.46
iter:  13 18:34:26  -184.825982c -5.97  -3.81
iter:  14 18:37:22  -184.826055c -6.41  -3.96
iter:  15 18:40:27  -184.825620c -6.61  -4.06c
iter:  16 18:43:32  -184.825542c -6.28  -4.10c
iter:  17 18:46:32  -184.825246c -6.73  -4.28c
iter:  18 18:49:31  -184.825498c -6.98  -4.17c
iter:  19 18:52:26  -184.825411c -7.46c -4.42c

Converged after 19 iterations.

Dipole moment: (-29.637681, 0.516646, -0.042600) |e|*Ang

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

Kinetic:       -335.859090
Potential:      +63.555202
External:        +0.000000
XC:             +93.547444
Entropy (-ST):   -3.458550
Local:           -4.339693
--------------------------
Free energy:   -186.554687
Extrapolated:  -184.825411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46123    1.44852
  0   476     -0.44961    1.40089
  0   477     -0.42405    1.28850
  0   478     -0.42002    1.26991

  1   475     -0.39364    1.14389
  1   476     -0.38624    1.10745
  1   477     -0.36826    1.01799
  1   478     -0.35491    0.95126


Fermi level: -0.36467

No gap

Forces in eV/Ang:
  0 Pd   -0.01716    0.00185   -0.05511
  1 Pd    0.00339    0.01041   -0.04037
  2 Pd   -0.00410   -0.01424   -0.03136
  3 Pd    0.00073    0.03067   -0.04464
  4 Pd    0.00092   -0.01388    0.02590
  5 Pd    0.05779    0.01471    0.01443
  6 Pd    0.00339    0.03294    0.06463
  7 Pd    0.00252   -0.00376    0.00906
  8 Pd    0.01560    0.04141    0.00101
  9 Au    0.00145   -0.01724    0.00840
 10 Pd    0.01408    0.01617   -0.00705
 11 Au    0.03789   -0.01720   -0.01318
 12 Pd    0.01290    0.00138   -0.00447
 13 Pd   -0.01800   -0.00906    0.01759
 14 Au   -0.00599   -0.02580    0.03768
 15 Pd    0.02025   -0.00849   -0.00694
 16 Pd    0.00586   -0.00255   -0.03104
 17 Pd    0.00586   -0.00439   -0.03549
 18 Au    0.00078   -0.00196   -0.07107
 19 Pd    0.00543   -0.01131   -0.04421
 20 Au    0.00686   -0.01254   -0.00658
 21 Pd    0.02470   -0.01747   -0.01321
 22 Pd   -0.00761   -0.02870    0.03977
 23 Pd   -0.01374    0.00862   -0.00505
 24 Pd   -0.02818   -0.02817   -0.00067
 25 Pd    0.00999    0.01024   -0.03126
 26 Pd    0.00004   -0.04680   -0.04113
 27 Pd    0.03235    0.01441    0.03849
 28 Au   -0.01139    0.00408    0.02579
 29 Pd    0.02371   -0.01305    0.01558
 30 Pd    0.03829    0.00138   -0.01827
 31 Pd   -0.00673   -0.02439    0.00855
 32 Pd    0.01859   -0.02646   -0.03454
 33 Pd    0.00864    0.01379   -0.06372
 34 Au   -0.00008    0.00490   -0.06386
 35 Pd   -0.01075   -0.00337   -0.04633
 36 Pd   -0.00581    0.02473    0.03567
 37 Pd   -0.04497    0.01369    0.01090
 38 Pd    0.00152    0.02668    0.07781
 39 Pd    0.00037   -0.01418    0.01952
 40 Au   -0.01655    0.01614   -0.01256
 41 Pd   -0.02737    0.01331    0.05462
 42 Au   -0.01622    0.01759   -0.00534
 43 Au   -0.01023    0.00537    0.04563
 44 Pd    0.00622   -0.00350    0.02134
 45 Pd   -0.02994    0.01205    0.00601
 46 Au   -0.00837    0.01340    0.01807
 47 Pd    0.00918    0.00697    0.01411
 48 Pd   -0.00705   -0.00724   -0.02467
 49 Pd    0.01163    0.01097   -0.03588
 50 Pd    0.00296   -0.00462   -0.00237
 51 Pd   -0.01286    0.00884   -0.02170
 52 Pd   -0.03207    0.00023    0.01795
 53 Pd   -0.00875    0.01995    0.03407
 54 Au    0.05164   -0.00336    0.03197
 55 Pd   -0.00056   -0.01612    0.01679
 56 Au    0.01073   -0.03880    0.04166
 57 Pd    0.00533   -0.00033    0.03250
 58 Pd    0.01402    0.03009   -0.04739
 59 Pd   -0.05716   -0.02210    0.00830
 60 Pd   -0.01515    0.01389    0.01664
 61 Pd   -0.02440   -0.00346   -0.00484
 62 Au   -0.02354   -0.00315    0.03273
 63 Pd   -0.00749    0.00687    0.02248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.731341    0.000426   10.003175    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113897    2.452650    9.997297    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545618    0.012321    9.981087    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946304    2.436351    9.983168    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377325    3.271438   12.279126    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958145    0.851788   12.317483    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541304    3.268674   12.273691    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119554    0.832453   12.303725    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547484    1.608473   14.613588    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.965056    4.095202   14.630080    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364171    1.611780   14.634678    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.804576    4.116506   14.630156    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219655    4.919158   16.979019    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790659    2.467667   16.988937    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377686    4.934953   17.116989    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.932728    2.449536   16.959755    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525224    4.907447    9.998231    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960518    7.378511   10.003497    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.373718    4.914517    9.888626    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793454    7.389796    9.974752    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.201048    8.193465   12.300620    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785322    5.731063   12.288421    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366277    8.193738   12.306590    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958792    5.744160   12.301426    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377531    6.579651   14.616961    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793431    8.994385   14.623209    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204928    6.568499   14.639105    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625458    9.033222   14.649789    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.356216   -0.002073   17.067095    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.594783    7.376697   16.970855    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.511595   -0.001577   16.943151    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800468    7.391263   16.937774    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.348826    0.019932    9.967065    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802020    2.457120    9.983772    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.860580   -0.003781    9.880779    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300034    2.466270    9.988801    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696992    3.272830   12.287698    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283702    0.809298   12.278475    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220589    3.277116   12.270564    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797885    0.835876   12.292214    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.208844    1.621650   14.631695    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631731    4.107700   14.622526    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.710252    1.613533   14.642698    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.120776    4.091750   14.637837    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538230    4.924606   16.986429    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.141255    2.431091   16.988419    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.690667    4.900697   17.126671    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283634    2.465574   16.988905    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.231042    4.920155    9.988759    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630419    7.355399    9.958757    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706214    4.918954    9.999543    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127313    7.349545    9.966337    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.555637    8.191747   12.309471    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.137909    5.725351   12.296178    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.072339    8.206148   12.275176    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627621    5.707276   12.302482    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.039640    6.565862   14.653695    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.484309    9.011634   14.646709    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553761    6.576523   14.628133    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962528    8.982249   14.618600    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718452   -0.016979   16.968614    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966009    7.371375   16.943483    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.893732   -0.013988   17.095676    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136146    7.361291   16.972699    ( 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 18:56:21  -185.276386  -2.91
iter:   2 18:59:20  -186.494503  -2.83  -2.48
iter:   3 19:02:14  -185.148221  -3.09  -2.25
iter:   4 19:05:02  -184.853440  -4.00  -2.57
iter:   5 19:07:56  -184.844502c -4.75  -3.16
iter:   6 19:10:51  -184.841352c -4.74  -3.29
iter:   7 19:13:47  -184.839261c -5.03  -3.34
iter:   8 19:16:41  -184.837443c -5.39  -3.55
iter:   9 19:19:35  -184.837327c -6.09  -3.68
iter:  10 19:22:27  -184.837129c -6.10  -3.73
iter:  11 19:25:19  -184.836843c -5.87  -3.85
iter:  12 19:28:12  -184.837104c -6.51  -4.05c
iter:  13 19:31:07  -184.836584c -6.77  -4.09c
iter:  14 19:33:59  -184.836765c -6.74  -4.24c
iter:  15 19:36:53  -184.836346c -6.72  -4.27c
iter:  16 19:39:46  -184.836437c -7.19  -4.40c
iter:  17 19:42:39  -184.836381c -7.42c -4.55c

Converged after 17 iterations.

Dipole moment: (-29.552035, 0.744762, -0.041681) |e|*Ang

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

Kinetic:       -340.301900
Potential:      +67.203687
External:        +0.000000
XC:             +94.336627
Entropy (-ST):   -3.454051
Local:           -4.347769
--------------------------
Free energy:   -186.563406
Extrapolated:  -184.836381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46484    1.45092
  0   476     -0.45263    1.40098
  0   477     -0.42698    1.28818
  0   478     -0.42294    1.26952

  1   475     -0.39583    1.13988
  1   476     -0.38860    1.10426
  1   477     -0.37009    1.01209
  1   478     -0.35747    0.94905


Fermi level: -0.36767

No gap

Forces in eV/Ang:
  0 Pd   -0.02144    0.00059   -0.01641
  1 Pd    0.01108    0.00478    0.00877
  2 Pd   -0.00793   -0.00187    0.00321
  3 Pd    0.00127    0.01790   -0.00040
  4 Pd    0.00541   -0.01500   -0.01344
  5 Pd    0.02333    0.00467   -0.02023
  6 Pd   -0.00923    0.01212    0.02073
  7 Pd   -0.00133   -0.00133   -0.02572
  8 Pd    0.00164    0.01760    0.01103
  9 Au   -0.03537    0.00404    0.00150
 10 Pd    0.00955    0.00848   -0.00864
 11 Au    0.02755   -0.01040    0.00018
 12 Pd   -0.00438    0.00237    0.00096
 13 Pd    0.00129   -0.01035    0.01861
 14 Au    0.00045   -0.01512   -0.00837
 15 Pd    0.00958   -0.01249    0.00991
 16 Pd   -0.00118    0.00388   -0.00371
 17 Pd    0.00544    0.00074   -0.01927
 18 Au    0.00405   -0.00187   -0.01816
 19 Pd    0.00378   -0.00958   -0.01369
 20 Au    0.01182    0.00216   -0.01660
 21 Pd    0.01109    0.00003   -0.01448
 22 Pd   -0.00726   -0.00876    0.00930
 23 Pd   -0.01034    0.00719   -0.01814
 24 Pd   -0.00264    0.00847    0.00215
 25 Pd   -0.00178    0.00057    0.01358
 26 Pd   -0.00482    0.00233   -0.01209
 27 Pd    0.00975   -0.01622    0.00913
 28 Au   -0.00574    0.00518    0.00412
 29 Pd    0.01324   -0.00704    0.00570
 30 Pd    0.01515   -0.00241   -0.02815
 31 Pd   -0.00241   -0.01396   -0.01899
 32 Pd    0.02189   -0.01627   -0.00569
 33 Pd    0.00329    0.00914   -0.02043
 34 Au    0.00580    0.00562   -0.01435
 35 Pd   -0.01444    0.00331   -0.00042
 36 Pd   -0.00256    0.00787   -0.00155
 37 Pd   -0.00037    0.00906   -0.00379
 38 Pd    0.01006    0.01236    0.01350
 39 Pd   -0.00590    0.00730   -0.00201
 40 Au   -0.00508    0.01800    0.00430
 41 Pd   -0.03449   -0.00683    0.03991
 42 Au   -0.00463   -0.01727   -0.01162
 43 Au    0.03634   -0.00465    0.02528
 44 Pd    0.00607    0.00129    0.00919
 45 Pd   -0.01990    0.00499    0.00124
 46 Au   -0.00195    0.01083    0.00258
 47 Pd   -0.00494   -0.00417    0.01642
 48 Pd   -0.00091   -0.01402   -0.00444
 49 Pd    0.01238    0.01124   -0.00127
 50 Pd    0.00014   -0.00788    0.02014
 51 Pd   -0.00885    0.00640   -0.00163
 52 Pd    0.00453   -0.00571   -0.00954
 53 Pd   -0.00313   -0.00090   -0.00456
 54 Au    0.00215   -0.01077    0.03665
 55 Pd    0.00734   -0.00608   -0.00650
 56 Au   -0.00037    0.02383    0.01327
 57 Pd   -0.02183   -0.01959    0.01324
 58 Pd    0.00377   -0.00160   -0.01182
 59 Pd    0.00298   -0.00778    0.00716
 60 Pd   -0.00613    0.00602   -0.01512
 61 Pd   -0.02006   -0.00502   -0.00052
 62 Au   -0.02002    0.00705   -0.00136
 63 Pd    0.00050    0.00396    0.02559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.729084    0.000519   10.000036    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115058    2.453316    9.996928    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.544936    0.011949    9.980313    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946205    2.438838    9.981210    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378145    3.270369   12.276774    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961940    0.852463   12.315058    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540302    3.270790   12.276439    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119483    0.832390   12.300650    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547720    1.611042   14.614443    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.962809    4.095932   14.631658    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365919    1.612763   14.634774    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.806727    4.115550   14.631186    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219251    4.919510   16.979799    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790157    2.466399   16.991884    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377678    4.932800   17.120220    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.933823    2.448176   16.960668    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525214    4.907546    9.996697    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961325    7.378703   10.000500    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.374033    4.914241    9.882065    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793923    7.388720    9.971368    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.203523    8.193659   12.297820    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786198    5.730354   12.284815    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365312    8.192358   12.307577    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958040    5.744663   12.298084    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376887    6.578814   14.617639    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793416    8.994556   14.623511    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204410    6.568290   14.636758    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627665    9.031801   14.651856    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.355553   -0.001601   17.071111    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.596161    7.375600   16.972476    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.513380   -0.001867   16.939457    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.799862    7.389255   16.935501    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.351131    0.017866    9.964647    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802802    2.458496    9.979229    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.860984   -0.003252    9.874681    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298486    2.466516    9.987011    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696620    3.273973   12.288331    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282154    0.810261   12.276843    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221709    3.278727   12.272426    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797918    0.836446   12.290775    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.208195    1.622841   14.633437    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628621    4.107349   14.629149    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.708890    1.611843   14.641902    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.123406    4.091891   14.643242    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538880    4.924703   16.988516    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.138567    2.431661   16.989398    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.690482    4.901905   17.131285    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283217    2.465171   16.991569    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.230878    4.918674    9.986992    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631996    7.356673    9.956955    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706435    4.918118   10.001386    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126288    7.350201    9.964509    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.555506    8.192002   12.307258    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.137314    5.725658   12.296618    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.073151    8.204947   12.278934    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.628700    5.706757   12.301956    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.039766    6.567010   14.657308    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482178    9.010083   14.650892    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.554078    6.576538   14.626046    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961188    8.981728   14.620198    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717503   -0.016356   16.967638    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963593    7.370533   16.943208    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.891268   -0.012991   17.099453    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.135961    7.361660   16.976616    ( 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 19:46:54  -184.930480  -3.54
iter:   2 19:49:49  -185.033892  -3.57  -2.84
iter:   3 19:52:43  -184.956282c -3.83  -2.71
iter:   4 19:55:37  -184.841483c -4.56  -2.74
iter:   5 19:58:31  -184.840652c -5.47  -3.57
iter:   6 20:01:22  -184.839412c -5.52  -3.67
iter:   7 20:04:16  -184.839128c -5.77  -3.81
iter:   8 20:07:13  -184.839031c -6.32  -3.97
iter:   9 20:10:08  -184.838875c -6.76  -4.03c
iter:  10 20:13:01  -184.839646c -6.46  -4.05c
iter:  11 20:15:56  -184.839041c -6.61  -4.04c
iter:  12 20:18:47  -184.838993c -7.10  -4.31c
iter:  13 20:21:38  -184.839090c -7.41c -4.40c

Converged after 13 iterations.

Dipole moment: (-29.323559, 0.728256, -0.041933) |e|*Ang

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

Kinetic:       -342.037883
Potential:      +68.667871
External:        +0.000000
XC:             +94.606523
Entropy (-ST):   -3.453197
Local:           -4.349003
--------------------------
Free energy:   -186.565689
Extrapolated:  -184.839090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46545    1.45158
  0   476     -0.45307    1.40095
  0   477     -0.42781    1.28993
  0   478     -0.42319    1.26861

  1   475     -0.39585    1.13782
  1   476     -0.38881    1.10313
  1   477     -0.36996    1.00922
  1   478     -0.35757    0.94731


Fermi level: -0.36811

No gap

Forces in eV/Ang:
  0 Pd   -0.00565    0.00069    0.01395
  1 Pd    0.00535   -0.00261    0.01953
  2 Pd   -0.00299    0.01142    0.00993
  3 Pd   -0.00216   -0.00020    0.02212
  4 Pd   -0.00373    0.01191    0.00245
  5 Pd   -0.01397    0.00829   -0.00121
  6 Pd    0.00105   -0.01237   -0.00336
  7 Pd    0.00531   -0.00537   -0.00127
  8 Pd    0.00409   -0.02269   -0.01882
  9 Au    0.02057    0.00331   -0.02137
 10 Pd   -0.01249    0.00228   -0.01304
 11 Au   -0.02468    0.00965   -0.01673
 12 Pd   -0.00820    0.01304    0.00737
 13 Pd   -0.00468   -0.00641    0.01056
 14 Au   -0.00159    0.00106   -0.02169
 15 Pd   -0.00021   -0.01142    0.00585
 16 Pd    0.00118    0.00103    0.01107
 17 Pd    0.00334    0.00166    0.00707
 18 Au   -0.00095    0.00208    0.01477
 19 Pd   -0.00217   -0.00087    0.01480
 20 Au   -0.01905    0.01120    0.00312
 21 Pd   -0.01350    0.00549    0.00677
 22 Pd    0.00713    0.00485   -0.00605
 23 Pd    0.01447   -0.00414   -0.00457
 24 Pd    0.00356    0.00103   -0.01735
 25 Pd    0.00740    0.00047   -0.01456
 26 Pd   -0.00591    0.01014   -0.01051
 27 Pd   -0.02218    0.01786   -0.01145
 28 Au   -0.00740    0.00378   -0.00473
 29 Pd   -0.00967    0.00397    0.00439
 30 Pd   -0.00406   -0.00239   -0.01251
 31 Pd   -0.00558   -0.00081   -0.00949
 32 Pd    0.00993   -0.00320    0.01922
 33 Pd   -0.00317   -0.00381    0.01669
 34 Au    0.00143    0.00178    0.01883
 35 Pd    0.00130   -0.00139    0.02004
 36 Pd    0.00596   -0.00019    0.02161
 37 Pd    0.00509   -0.00827    0.00227
 38 Pd    0.00145   -0.00313   -0.00550
 39 Pd    0.00938   -0.00278    0.00248
 40 Au   -0.00176   -0.02014   -0.01110
 41 Pd    0.03096    0.00652   -0.00764
 42 Au    0.00930    0.00413   -0.02345
 43 Au   -0.02783   -0.00182   -0.01084
 44 Pd    0.00638    0.00473    0.01342
 45 Pd   -0.00762   -0.00949    0.00140
 46 Au   -0.00102   -0.00107   -0.00840
 47 Pd    0.00784   -0.00940    0.01124
 48 Pd    0.00287   -0.00037    0.00900
 49 Pd    0.00917    0.00253    0.00853
 50 Pd    0.00093   -0.00366    0.01412
 51 Pd   -0.00336    0.00801    0.01848
 52 Pd    0.01046    0.01057   -0.00280
 53 Pd   -0.00181   -0.01006    0.00275
 54 Au    0.00978    0.00495    0.00382
 55 Pd    0.00465   -0.01048    0.01210
 56 Au    0.00088   -0.02243   -0.00292
 57 Pd    0.01501    0.00901   -0.01174
 58 Pd   -0.00132    0.01022   -0.00424
 59 Pd   -0.00351   -0.00238   -0.01102
 60 Pd   -0.00511   -0.00913   -0.00821
 61 Pd   -0.00085    0.00453   -0.00059
 62 Au   -0.00100   -0.00488   -0.01490
 63 Pd    0.01053    0.00516    0.01071

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    65.624    65.624   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    295.685   295.685   1.2% |
Hamiltonian:                                37.674     0.148   0.0% |
 Atomic:                                    10.004     8.200   0.0% |
  XC Correction:                             1.804     1.804   0.0% |
 Calculate atomic Hamiltonians:             20.699    20.699   0.1% |
 Communicate:                                0.030     0.030   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.079     0.079   0.0% |
 XC 3D grid:                                 6.712     6.712   0.0% |
LCAO initialization:                       295.838     0.403   0.0% |
 LCAO eigensolver:                          10.596     0.003   0.0% |
  Calculate projections:                     0.140     0.140   0.0% |
  DenseAtomicCorrection:                     0.080     0.080   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           1.462     1.462   0.0% |
  Potential matrix:                          8.828     8.828   0.0% |
  Sum over cells:                            0.069     0.069   0.0% |
 LCAO to grid:                             282.349   282.349   1.1% |
 Set positions (LCAO WFS):                   2.489     0.561   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.416     1.416   0.0% |
  ST tci:                                    0.410     0.410   0.0% |
  mktci:                                     0.098     0.098   0.0% |
PWDescriptor:                                1.272     1.272   0.0% |
Redistribute:                                0.097     0.097   0.0% |
SCF-cycle:                               24695.602  1589.339   6.2% |-|
 Davidson:                               20555.401  3966.706  15.6% |-----|
  Apply H:                                1760.671  1726.961   6.8% |--|
   HMM T:                                   33.711    33.711   0.1% |
  Subspace diag:                          3139.041     0.050   0.0% |
   calc_h_matrix:                         2212.795   582.305   2.3% ||
    Apply H:                              1630.490  1598.660   6.3% |--|
     HMM T:                                 31.831    31.831   0.1% |
   diagonalize:                             84.773    84.773   0.3% |
   rotate_psi:                             841.423   841.423   3.3% ||
  calc. matrices:                         7084.329  3693.145  14.5% |-----|
   Apply H:                               3391.183  3324.970  13.0% |----|
    HMM T:                                  66.213    66.213   0.3% |
  diagonalize:                            2798.487  2798.487  11.0% |---|
  rotate_psi:                             1806.168  1806.168   7.1% |--|
 Density:                                 1674.847     0.011   0.0% |
  Atomic density matrices:                   5.622     5.622   0.0% |
  Mix:                                     637.094   637.094   2.5% ||
  Multipole moments:                         0.202     0.202   0.0% |
  Pseudo density:                         1031.918  1031.908   4.0% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              800.841     3.754   0.0% |
  Atomic:                                  143.107   102.827   0.4% |
   XC Correction:                           40.280    40.280   0.2% |
  Calculate atomic Hamiltonians:           494.338   494.338   1.9% ||
  Communicate:                               0.279     0.279   0.0% |
  Poisson:                                   1.899     1.899   0.0% |
  XC 3D grid:                              157.463   157.463   0.6% |
 Orthonormalize:                            75.174     0.004   0.0% |
  calc_s_matrix:                            13.645    13.645   0.1% |
  inverse-cholesky:                          2.148     2.148   0.0% |
  projections:                              40.591    40.591   0.2% |
  rotate_psi_s:                             18.786    18.786   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      93.541    93.541   0.4% |
-------------------------------------------------------------------
Total:                                             25485.335 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 20:22:27 2023
