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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 17:57:18 2023
Arch:   x86_64
Pid:    88732
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.93 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Au     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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 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 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 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 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 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 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 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 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 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:04:56  -241.622935
iter:   2 18:07:24  -223.866582  -1.30  -1.20
iter:   3 18:09:55  -210.538212  -1.41  -1.27
iter:   4 18:12:25  -214.544988  -0.71  -1.35
iter:   5 18:14:52  -196.430373  -1.32  -1.54
iter:   6 18:17:23  -190.125826  -2.06  -1.76
iter:   7 18:19:53  -187.975390  -2.28  -1.85
iter:   8 18:22:22  -187.021754  -2.27  -1.92
iter:   9 18:24:52  -186.839369  -2.61  -2.04
iter:  10 18:27:20  -186.751060c -2.84  -2.10
iter:  11 18:29:47  -186.537286c -3.22  -2.17
iter:  12 18:32:16  -186.168834  -2.91  -2.22
iter:  13 18:34:44  -186.069231c -3.05  -2.41
iter:  14 18:37:13  -185.988014c -3.64  -2.54
iter:  15 18:39:42  -185.970363c -4.10  -2.69
iter:  16 18:42:06  -185.975319c -4.04  -2.74
iter:  17 18:44:28  -185.934597c -3.98  -2.76
iter:  18 18:46:46  -185.911731c -4.17  -2.93
iter:  19 18:49:16  -185.907084c -4.89  -3.10
iter:  20 18:51:46  -185.906056c -5.10  -3.17
iter:  21 18:54:15  -185.906948c -4.75  -3.22
iter:  22 18:56:44  -185.906086c -5.03  -3.27
iter:  23 18:59:13  -185.902144c -5.33  -3.29
iter:  24 19:01:41  -185.901922c -5.96  -3.42
iter:  25 19:04:06  -185.901808c -6.07  -3.44
iter:  26 19:06:32  -185.901953c -5.86  -3.50
iter:  27 19:08:58  -185.901887c -5.91  -3.57
iter:  28 19:11:21  -185.902034c -6.14  -3.65
iter:  29 19:13:45  -185.901711c -6.42  -3.66
iter:  30 19:16:09  -185.901520c -6.53  -3.78
iter:  31 19:18:39  -185.901438c -6.22  -3.84
iter:  32 19:21:06  -185.901352c -6.51  -3.95
iter:  33 19:23:36  -185.901250c -6.88  -4.05c
iter:  34 19:26:06  -185.901204c -7.10  -4.11c
iter:  35 19:28:35  -185.901202c -7.04  -4.12c
iter:  36 19:31:05  -185.900995c -6.85  -4.14c
iter:  37 19:33:43  -185.900934c -7.25  -4.28c
iter:  38 19:36:12  -185.900913c -7.73c -4.37c

Converged after 38 iterations.

Dipole moment: (-28.240303, 1.239882, 0.003538) |e|*Ang

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

Kinetic:       -321.655459
Potential:      +46.812429
External:        +0.000000
XC:             +95.146954
Entropy (-ST):   -3.574738
Local:           -4.417468
--------------------------
Free energy:   -187.688282
Extrapolated:  -185.900913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45423    1.46886
  0   478     -0.44700    1.44016
  0   479     -0.42545    1.34933
  0   480     -0.40536    1.25825

  1   477     -0.38544    1.16315
  1   478     -0.37539    1.11389
  1   479     -0.34733    0.97410
  1   480     -0.33437    0.90956


Fermi level: -0.35251

No gap

Forces in eV/Ang:
  0 Pd   -0.20672   -0.12041    0.07634
  1 Au   -0.11992    0.19130   -0.45848
  2 Au   -0.12101   -0.06921   -0.62210
  3 Pd    0.13604    0.10229   -0.09878
  4 Pd   -0.08439    0.04220    0.19622
  5 Au    0.18956    0.12030    0.22713
  6 Pd    0.00575    0.23739    0.26169
  7 Pd   -0.29891    0.01311    0.20805
  8 Pd   -0.12260    0.14920   -0.08766
  9 Pd   -0.02923    0.15249   -0.19947
 10 Pd   -0.03337    0.18227   -0.32858
 11 Pd   -0.03443    0.18709   -0.08413
 12 Pd    0.01270   -0.00865   -0.07335
 13 Au    0.31418    0.19348    0.45563
 14 Pd   -0.01782    0.26124   -0.07263
 15 Au   -0.30046    0.16713    0.45442
 16 Pd   -0.07283    0.11614    0.07191
 17 Pd   -0.06303    0.09893    0.09355
 18 Au   -0.02203    0.01132   -0.42812
 19 Pd   -0.13554   -0.00667    0.03433
 20 Pd   -0.14010   -0.26587    0.20425
 21 Pd   -0.00906    0.17269    0.18397
 22 Pd   -0.10416   -0.03455   -0.05508
 23 Pd   -0.10371    0.07550    0.18534
 24 Pd   -0.08128   -0.14943   -0.08340
 25 Au   -0.03985    0.00634    0.01322
 26 Pd   -0.02153   -0.19283   -0.15481
 27 Pd   -0.15885   -0.02790   -0.25576
 28 Au   -0.13105    0.07013    0.68210
 29 Au   -0.28664   -0.19856    0.48691
 30 Pd   -0.20496    0.03064    0.07596
 31 Pd   -0.12446   -0.09227    0.03194
 32 Pd    0.30106    0.08345   -0.07710
 33 Pd    0.00239   -0.13235   -0.05287
 34 Pd   -0.00746   -0.03424    0.12634
 35 Pd   -0.05541   -0.04418   -0.02803
 36 Pd    0.07068    0.06023    0.24130
 37 Pd    0.06493   -0.14761    0.03442
 38 Au    0.02294   -0.01210    0.02198
 39 Pd    0.09166   -0.07082   -0.10807
 40 Pd    0.24061    0.02523   -0.08343
 41 Pd    0.09009    0.02294    0.07927
 42 Pd   -0.08093    0.14675   -0.03558
 43 Pd   -0.03551   -0.01005   -0.11905
 44 Pd   -0.00598    0.00629   -0.07781
 45 Pd   -0.13849    0.04452   -0.10609
 46 Pd    0.00431   -0.23864   -0.07332
 47 Pd    0.12004    0.01115   -0.10507
 48 Pd    0.06118   -0.02296   -0.06793
 49 Au    0.09577   -0.20186   -0.45365
 50 Pd    0.03895    0.02188    0.05258
 51 Pd    0.14710   -0.01006    0.11056
 52 Pd    0.08784   -0.04413   -0.08827
 53 Pd    0.03058   -0.01059    0.08403
 54 Pd    0.15183   -0.13527    0.08384
 55 Pd    0.08080    0.02386    0.20552
 56 Pd   -0.07709   -0.33636   -0.39157
 57 Au    0.20028    0.06873   -0.45785
 58 Pd    0.18213   -0.22098   -0.22149
 59 Pd    0.03214    0.02668   -0.09913
 60 Pd   -0.08705    0.04200   -0.00181
 61 Pd    0.10748   -0.03085   -0.06072
 62 Pd    0.35676    0.02562    0.10081
 63 Au    0.30427   -0.32132    0.65256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681600   -0.012041   10.007634    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.109044    2.476502    9.954152    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.527700   -0.006921    9.937790    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972169    2.467602    9.990122    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368890    3.280716   12.336455    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.977521    0.831154   12.339546    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540375    3.300235   12.343002    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.091145    0.820435   12.337638    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527541    1.653168   14.624899    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955642    4.110869   14.613718    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373992    1.656475   14.600807    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792651    4.114329   14.625252    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216128    4.913880   16.943162    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.827512    2.476720   16.996061    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375547    4.940868   16.943235    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.928519    2.474085   16.995940    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532518    4.926358   10.007191    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952262    7.382009   10.009355    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375126    4.915876    9.957188    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782540    7.371449   10.003433    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.200848    8.164653   12.337258    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795187    5.751137   12.335230    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366914    8.187785   12.311325    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948194    5.741418   12.335367    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369201    6.538050   14.625325    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.792109    9.010999   14.634987    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212705    6.533709   14.618184    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.617737    9.007574   14.608089    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364225    0.007013   17.018708    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.604959    7.352260   16.999189    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.519305    0.003064   16.958094    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783648    7.362889   16.953692    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.407435    0.008345    9.992290    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796333    2.444137    9.994713    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863996   -0.003424   10.012634    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.277966    2.452954    9.997197    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709340    3.282519   12.340962    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290000    0.804363   12.320275    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.217152    3.275286   12.319031    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805260    0.812042   12.306026    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.238919    1.640771   14.625322    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642631    4.097914   14.641592    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694179    1.652923   14.630107    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117485    4.094615   14.621760    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539203    4.915373   16.942716    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.107188    2.461824   16.939888    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702703    4.890880   16.943165    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295511    2.458488   16.939991    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220976    4.912448    9.993207    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.643200    7.351930    9.954635    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.706167    4.916933   10.005258    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135746    7.371110   10.011056    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548584    8.186827   12.308005    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124094    5.732809   12.325236    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.067570    8.177713   12.325216    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641703    5.736254   12.337385    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044678    6.519356   14.594508    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.491180    9.017237   14.587880    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.558013    6.530894   14.611516    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961779    9.013032   14.623752    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.693567    0.004200   16.950317    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969313    7.369031   16.944425    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.900419    0.002562   16.960579    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.151463    7.339984   17.015753    ( 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 19:39:53  -194.484271  -1.48
iter:   2 19:42:02  -192.400880  -1.74  -1.89
iter:   3 19:44:20  -193.590046  -2.04  -1.95
iter:   4 19:46:41  -187.087262  -2.50  -1.91
iter:   5 19:49:08  -186.429904  -3.11  -2.33
iter:   6 19:51:35  -186.313328  -3.42  -2.57
iter:   7 19:54:03  -186.256944c -3.60  -2.68
iter:   8 19:56:32  -186.234693c -3.77  -2.79
iter:   9 19:59:06  -186.226653c -4.14  -2.91
iter:  10 20:01:41  -186.218748c -4.52  -2.99
iter:  11 20:04:10  -186.215514c -4.89  -3.07
iter:  12 20:06:38  -186.209709c -4.85  -3.11
iter:  13 20:09:08  -186.209472c -5.00  -3.24
iter:  14 20:11:35  -186.208903c -5.21  -3.31
iter:  15 20:14:05  -186.209472c -5.24  -3.40
iter:  16 20:16:36  -186.210206c -5.42  -3.44
iter:  17 20:19:05  -186.207838c -5.69  -3.42
iter:  18 20:21:38  -186.207121c -5.84  -3.62
iter:  19 20:24:11  -186.206808c -5.84  -3.70
iter:  20 20:26:41  -186.206764c -6.13  -3.77
iter:  21 20:29:11  -186.206548c -6.09  -3.84
iter:  22 20:31:44  -186.207084c -6.25  -3.92
iter:  23 20:34:15  -186.206670c -6.17  -3.81
iter:  24 20:36:46  -186.206566c -6.77  -4.05c
iter:  25 20:39:18  -186.206572c -6.88  -4.12c
iter:  26 20:41:52  -186.206635c -7.09  -4.19c
iter:  27 20:44:24  -186.206626c -7.06  -4.23c
iter:  28 20:46:56  -186.206715c -7.28  -4.27c
iter:  29 20:49:29  -186.206752c -7.27  -4.24c
iter:  30 20:51:58  -186.206731c -7.40  -4.35c
iter:  31 20:54:25  -186.206790c -7.47c -4.41c

Converged after 31 iterations.

Dipole moment: (-28.239733, 1.092739, -0.000063) |e|*Ang

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

Kinetic:       -334.840292
Potential:      +57.580970
External:        +0.000000
XC:             +97.266775
Entropy (-ST):   -3.578324
Local:           -4.425081
--------------------------
Free energy:   -187.995952
Extrapolated:  -186.206790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45866    1.45891
  0   478     -0.45177    1.43127
  0   479     -0.43041    1.34050
  0   480     -0.41003    1.24751

  1   477     -0.39137    1.15815
  1   478     -0.37842    1.09442
  1   479     -0.35658    0.98550
  1   480     -0.34067    0.90627


Fermi level: -0.35948

No gap

Forces in eV/Ang:
  0 Pd   -0.06833   -0.00769    0.05509
  1 Au   -0.00064    0.01260   -0.13281
  2 Au    0.00782    0.00825   -0.12620
  3 Pd   -0.00005    0.00913    0.04315
  4 Pd    0.02653    0.17256   -0.09400
  5 Au   -0.16526   -0.08075   -0.27192
  6 Pd   -0.04495    0.01786   -0.06479
  7 Pd    0.01856    0.03006   -0.13249
  8 Pd   -0.03277    0.08611    0.06098
  9 Pd    0.00886   -0.03136    0.08361
 10 Pd    0.08133    0.08654    0.28533
 11 Pd    0.00121   -0.02042    0.05028
 12 Pd    0.00363   -0.00427   -0.06213
 13 Au   -0.00082    0.01582    0.12458
 14 Pd   -0.02680    0.05273   -0.07737
 15 Au   -0.00026    0.07093    0.14303
 16 Pd   -0.00294    0.05981    0.09562
 17 Pd   -0.02919   -0.00614    0.04457
 18 Au    0.00390    0.01550   -0.12209
 19 Pd   -0.03413   -0.01973    0.05345
 20 Pd    0.00949    0.01589   -0.16646
 21 Pd   -0.08406   -0.02133   -0.08975
 22 Pd   -0.03768   -0.04613    0.01226
 23 Pd    0.05395    0.02669   -0.11941
 24 Pd   -0.00343    0.03158   -0.04034
 25 Au   -0.07149   -0.04195    0.08039
 26 Pd    0.00367   -0.04196    0.09358
 27 Pd    0.06348   -0.07531    0.16034
 28 Au    0.04208   -0.03108    0.12726
 29 Au    0.02883   -0.03127    0.12045
 30 Pd   -0.09426    0.00954   -0.01125
 31 Pd   -0.08093   -0.02664   -0.04120
 32 Pd    0.04701   -0.01520    0.00350
 33 Pd    0.00465   -0.01389    0.00719
 34 Pd    0.01785   -0.00860    0.04474
 35 Pd   -0.01913   -0.02653    0.04851
 36 Pd    0.03527    0.00472   -0.00945
 37 Pd    0.00445   -0.02105   -0.00155
 38 Au   -0.00041    0.02577   -0.03263
 39 Pd    0.10176    0.03309   -0.11687
 40 Pd    0.01835    0.06332    0.03839
 41 Pd   -0.03106   -0.02668    0.04403
 42 Pd   -0.02916    0.03546    0.01094
 43 Pd    0.00927    0.00904    0.01249
 44 Pd    0.00762   -0.02956   -0.09527
 45 Pd   -0.08769    0.00736   -0.07666
 46 Pd    0.01403   -0.05503   -0.06652
 47 Pd    0.07898   -0.00099   -0.03845
 48 Pd    0.00692   -0.01984    0.04515
 49 Au    0.02963    0.00796   -0.16151
 50 Pd    0.00599    0.00236    0.09700
 51 Pd    0.05670   -0.00347    0.06887
 52 Pd    0.08726   -0.05972   -0.07353
 53 Pd    0.02753   -0.00509   -0.03049
 54 Pd   -0.04233   -0.06610   -0.14894
 55 Pd    0.00080   -0.01005   -0.08359
 56 Pd    0.05167    0.02189    0.14159
 57 Au   -0.05746   -0.06804    0.29490
 58 Pd   -0.04748    0.01607    0.03438
 59 Pd    0.05245   -0.03798   -0.03175
 60 Pd   -0.02071    0.02065   -0.02763
 61 Pd    0.06179    0.00874   -0.08839
 62 Pd    0.04830   -0.03339   -0.03670
 63 Au   -0.01644    0.00858    0.11847

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.671147   -0.014800   10.014591    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.107024    2.480924    9.932912    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.526541   -0.007193    9.914571    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974380    2.470214    9.992988    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370267    3.299297   12.329903    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.963471    0.824740   12.315047    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535808    3.305954   12.340546    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.088201    0.823766   12.327288    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522145    1.664529   14.629795    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956085    4.110100   14.619139    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381883    1.668418   14.625044    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792215    4.115259   14.629096    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216711    4.913295   16.935525    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.832544    2.481512   17.016401    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.372478    4.950591   16.934028    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.923598    2.484163   17.018173    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531026    4.934453   10.018278    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948209    7.382984   10.015501    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375172    4.917667    9.937554    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.776794    7.369294   10.009534    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.199550    8.161970   12.323323    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786323    5.751738   12.328920    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.361310    8.182439   12.311699    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952099    5.745416   12.326003    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367522    6.538890   14.619783    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.784046    9.006752   14.643538    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.212735    6.526217   14.625366    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621733    8.999310   14.620550    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.366454    0.004932   17.043014    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.603280    7.345782   17.019611    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.506192    0.004552   16.958165    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.773228    7.358624   16.949940    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.417214    0.008128    9.991397    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796855    2.440541    9.994597    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865726   -0.004873   10.019331    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275080    2.449482   10.001771    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714149    3.283989   12.343913    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291519    0.799776   12.320675    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.217483    3.277761   12.316005    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.817305    0.814319   12.292146    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.244741    1.647749   14.627944    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640878    4.095521   14.647449    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689837    1.658990   14.630661    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117867    4.095388   14.621116    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539896    4.912411   16.931569    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.095839    2.463313   16.930210    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704228    4.881286   16.935073    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305657    2.458567   16.934293    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222690    4.910017    9.996783    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.647833    7.349467    9.930497    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707423    4.917534   10.016173    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.144022    7.370586   10.019999    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559064    8.179915   12.298942    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127447    5.732109   12.323443    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.065654    8.168655   12.311137    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.643101    5.735601   12.332064    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048780    6.516147   14.602814    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.488484    9.011301   14.611003    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556056    6.528962   14.611474    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967741    9.009528   14.618845    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690001    0.007025   16.947422    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977472    7.369435   16.934270    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.911239   -0.000483   16.958415    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.154714    7.335640   17.038667    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:58:19  -187.948104  -2.21
iter:   2 21:00:58  -186.910948  -2.45  -2.27
iter:   3 21:03:33  -187.735446  -2.91  -2.47
iter:   4 21:06:09  -186.318751  -3.39  -2.22
iter:   5 21:08:43  -186.286253  -4.21  -2.91
iter:   6 21:11:22  -186.276041c -4.37  -3.10
iter:   7 21:14:01  -186.272691c -4.64  -3.18
iter:   8 21:16:39  -186.268780c -4.64  -3.29
iter:   9 21:19:17  -186.268326c -5.21  -3.42
iter:  10 21:21:56  -186.268486c -5.51  -3.49
iter:  11 21:24:35  -186.269708c -5.56  -3.54
iter:  12 21:27:16  -186.267715c -5.67  -3.49
iter:  13 21:29:55  -186.267804c -5.82  -3.75
iter:  14 21:32:35  -186.267666c -6.16  -3.84
iter:  15 21:35:13  -186.267782c -6.45  -3.91
iter:  16 21:37:52  -186.267669c -6.51  -3.95
iter:  17 21:40:29  -186.267691c -6.36  -4.00
iter:  18 21:43:09  -186.267518c -6.56  -3.95
iter:  19 21:45:45  -186.267397c -6.86  -4.14c
iter:  20 21:48:18  -186.267316c -6.90  -4.25c
iter:  21 21:50:49  -186.267353c -6.98  -4.32c
iter:  22 21:53:17  -186.267291c -7.22  -4.40c
iter:  23 21:55:47  -186.267267c -7.36  -4.42c
iter:  24 21:58:21  -186.267273c -7.86c -4.49c

Converged after 24 iterations.

Dipole moment: (-27.605524, 0.905602, -0.001039) |e|*Ang

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

Kinetic:       -337.056954
Potential:      +59.337602
External:        +0.000000
XC:             +97.708908
Entropy (-ST):   -3.575150
Local:           -4.469254
--------------------------
Free energy:   -188.054848
Extrapolated:  -186.267273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46270    1.46004
  0   478     -0.45384    1.42441
  0   479     -0.43224    1.33197
  0   480     -0.41212    1.23969

  1   477     -0.39515    1.15826
  1   478     -0.38278    1.09746
  1   479     -0.36044    0.98607
  1   480     -0.34454    0.90683


Fermi level: -0.36323

No gap

Forces in eV/Ang:
  0 Pd    0.00015    0.01033    0.01423
  1 Au    0.01191   -0.01845   -0.06987
  2 Au   -0.01102    0.00007   -0.09959
  3 Pd   -0.02332    0.01454    0.01578
  4 Pd   -0.01339    0.02161   -0.03184
  5 Au   -0.00773   -0.01892    0.01411
  6 Pd   -0.00529   -0.03363   -0.06829
  7 Pd    0.04344    0.00009   -0.09531
  8 Pd    0.05143   -0.02160   -0.00407
  9 Pd    0.01177   -0.03861    0.02413
 10 Pd    0.00169   -0.02293    0.10354
 11 Pd    0.00474   -0.03708    0.02115
 12 Pd   -0.00140   -0.00918    0.00225
 13 Au   -0.01677   -0.01883    0.08925
 14 Pd   -0.01010   -0.00508   -0.03123
 15 Au    0.02785   -0.01788    0.09981
 16 Pd    0.01414    0.00971    0.03044
 17 Pd    0.01110   -0.02304   -0.04703
 18 Au    0.00425    0.00110   -0.10592
 19 Pd    0.00048    0.00085    0.00633
 20 Pd    0.01292    0.03383   -0.08297
 21 Pd   -0.01701   -0.02696   -0.06051
 22 Pd    0.04405    0.00171    0.03505
 23 Pd    0.03736   -0.02821   -0.06115
 24 Pd   -0.00056    0.00256   -0.07033
 25 Au    0.05201    0.01279   -0.06522
 26 Pd    0.01969    0.02459    0.01947
 27 Pd    0.03527    0.00548    0.07313
 28 Au    0.00677   -0.00268    0.08039
 29 Au    0.03604    0.01048    0.07570
 30 Pd   -0.01740    0.01069   -0.00425
 31 Pd   -0.01306   -0.00993    0.00029
 32 Pd   -0.00460   -0.03199   -0.02899
 33 Pd   -0.00157    0.02599   -0.01787
 34 Pd    0.02033   -0.00581   -0.03196
 35 Pd    0.00669   -0.01022    0.03612
 36 Pd    0.00771   -0.01628   -0.04145
 37 Pd    0.00686    0.02681    0.04122
 38 Au    0.01077    0.02930    0.02058
 39 Pd   -0.04157   -0.01542    0.10167
 40 Pd   -0.05419   -0.00362    0.02736
 41 Pd   -0.02744    0.00885   -0.04378
 42 Pd    0.00868   -0.02615   -0.05943
 43 Pd    0.00547    0.02984   -0.01908
 44 Pd   -0.01422    0.00252   -0.04178
 45 Pd   -0.01564   -0.00612   -0.00925
 46 Pd    0.01560    0.01408   -0.00783
 47 Pd   -0.00020   -0.01003    0.03130
 48 Pd   -0.00275   -0.00586    0.01975
 49 Au   -0.00175    0.03068   -0.11448
 50 Pd   -0.00025   -0.00764    0.05072
 51 Pd    0.01041   -0.00188   -0.00303
 52 Pd   -0.03511   -0.00054    0.09840
 53 Pd    0.00426    0.01396    0.03591
 54 Pd   -0.01568    0.01676   -0.01583
 55 Pd   -0.02140    0.01306   -0.03477
 56 Pd    0.03022    0.05178    0.12305
 57 Au   -0.04653   -0.00814    0.09087
 58 Pd   -0.05288    0.04638    0.02579
 59 Pd   -0.03819   -0.01015   -0.03652
 60 Pd   -0.01220    0.01367    0.00862
 61 Pd   -0.00365    0.01226   -0.05333
 62 Pd   -0.00471   -0.01540   -0.02401
 63 Au   -0.02596    0.01311    0.07627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.666663   -0.014995   10.019119    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.107278    2.480979    9.914378    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.524055   -0.007652    9.890597    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972780    2.473527    9.995439    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368488    3.308350   12.324694    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958977    0.820854   12.310261    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533674    3.304686   12.332229    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.091310    0.824922   12.312588    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526485    1.666172   14.630355    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957612    4.105624   14.622953    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384462    1.670257   14.644632    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792508    4.111721   14.632647    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216785    4.911854   16.932957    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.833692    2.481648   17.037174    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.370066    4.954492   16.926564    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.924016    2.485980   17.040935    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532001    4.938973   10.026240    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948013    7.380817   10.011822    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375624    4.918452    9.914972    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.774261    7.368675   10.012518    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.200057    8.164084   12.309068    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781185    5.749344   12.319957    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364715    8.180751   12.316118    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957690    5.743416   12.315981    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366460    6.538675   14.608307    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.788058    9.007098   14.637803    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215211    6.525971   14.629384    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626775    8.997215   14.632754    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.367339    0.004296   17.065148    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.605893    7.343980   17.038803    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.498557    0.006604   16.958048    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767474    7.355439   16.948946    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.421415    0.004318    9.986879    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796829    2.442066    9.991923    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868910   -0.006291   10.017987    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274724    2.446780   10.007831    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.717098    3.282656   12.340749    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.293266    0.801006   12.326404    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.219130    3.282337   12.317853    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.816230    0.812639   12.300429    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.240826    1.649659   14.631921    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.637207    4.096038   14.644025    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.689133    1.658319   14.622843    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118514    4.099499   14.617749    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538219    4.911822   16.922067    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.089370    2.463235   16.925296    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706791    4.878732   16.931037    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309558    2.457337   16.935988    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223217    4.908339   10.000153    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.649622    7.351591    9.905202    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708008    4.916845   10.026636    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.148862    7.370116   10.023090    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.558313    8.177375   12.308455    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129254    5.733658   12.328043    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063814    8.167194   12.304987    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641187    5.737236   12.326917    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053644    6.520060   14.619486    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.482609    9.008699   14.627858    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549487    6.533211   14.613627    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964825    9.007215   14.611926    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.686773    0.009961   16.947611    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.980210    7.371006   16.923665    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.916067   -0.003343   16.955121    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.154026    7.334194   17.059648    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:02:00  -186.657691  -2.65
iter:   2 22:04:30  -186.902633  -2.96  -2.55
iter:   3 22:06:59  -186.766184c -3.22  -2.45
iter:   4 22:09:28  -186.311481  -3.94  -2.48
iter:   5 22:11:58  -186.304854c -4.65  -3.17
iter:   6 22:14:29  -186.299758c -4.68  -3.25
iter:   7 22:16:57  -186.298435c -5.08  -3.40
iter:   8 22:19:26  -186.297617c -5.30  -3.52
iter:   9 22:21:53  -186.297938c -5.66  -3.60
iter:  10 22:24:23  -186.298984c -5.67  -3.63
iter:  11 22:26:52  -186.297242c -5.77  -3.57
iter:  12 22:29:26  -186.297074c -6.07  -3.82
iter:  13 22:31:54  -186.297005c -6.30  -3.97
iter:  14 22:34:24  -186.296934c -6.61  -4.01c
iter:  15 22:36:54  -186.296952c -6.73  -4.09c
iter:  16 22:39:25  -186.296959c -6.78  -4.11c
iter:  17 22:41:57  -186.296813c -6.86  -4.09c
iter:  18 22:44:32  -186.296774c -6.89  -4.28c
iter:  19 22:47:09  -186.296743c -7.26  -4.39c
iter:  20 22:49:48  -186.296705c -7.33  -4.48c
iter:  21 22:52:23  -186.296707c -7.53c -4.55c

Converged after 21 iterations.

Dipole moment: (-26.541150, 0.970586, 0.000496) |e|*Ang

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

Kinetic:       -340.313720
Potential:      +62.000023
External:        +0.000000
XC:             +98.288038
Entropy (-ST):   -3.566828
Local:           -4.487634
--------------------------
Free energy:   -188.080121
Extrapolated:  -186.296707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46659    1.46362
  0   478     -0.45651    1.42312
  0   479     -0.43418    1.32735
  0   480     -0.41447    1.23674

  1   477     -0.39826    1.15888
  1   478     -0.38543    1.09582
  1   479     -0.36383    0.98809
  1   480     -0.34774    0.90792


Fermi level: -0.36621

No gap

Forces in eV/Ang:
  0 Pd    0.02442    0.00230   -0.01043
  1 Au    0.00587   -0.01333   -0.04112
  2 Au    0.00534    0.00621   -0.06035
  3 Pd   -0.01326   -0.00823   -0.01221
  4 Pd   -0.00444   -0.06848    0.00488
  5 Au    0.05022    0.00074    0.06739
  6 Pd    0.00395   -0.04320   -0.01975
  7 Pd    0.05333   -0.00436   -0.05517
  8 Pd    0.05714   -0.02970   -0.01308
  9 Pd   -0.00885   -0.02842   -0.02579
 10 Pd   -0.03732   -0.04431    0.02472
 11 Pd   -0.00044   -0.02719    0.00018
 12 Pd    0.00585   -0.00604    0.02281
 13 Au   -0.00951   -0.02315    0.05070
 14 Pd   -0.00278   -0.03371   -0.00822
 15 Au    0.00792   -0.03513    0.04588
 16 Pd    0.00701   -0.02014   -0.02351
 17 Pd    0.02099   -0.00076   -0.03251
 18 Au    0.00749   -0.01087   -0.07719
 19 Pd    0.01393    0.01141   -0.03738
 20 Pd    0.04719    0.01853   -0.02553
 21 Pd    0.02977   -0.01868   -0.02185
 22 Pd    0.02379    0.02593   -0.01362
 23 Pd   -0.00221   -0.02604   -0.00761
 24 Pd    0.00995   -0.01314   -0.04705
 25 Au    0.04978    0.02485   -0.05241
 26 Pd    0.02382    0.05231   -0.02777
 27 Pd    0.00676    0.01927    0.01820
 28 Au   -0.01076    0.00641    0.05883
 29 Au   -0.00380    0.02391    0.03985
 30 Pd    0.02330   -0.00132   -0.00240
 31 Pd    0.03242    0.01809   -0.01716
 32 Pd   -0.01969    0.00042   -0.01153
 33 Pd   -0.00392    0.00916    0.01410
 34 Pd   -0.00041   -0.00068    0.00580
 35 Pd    0.01288   -0.00208    0.01850
 36 Pd    0.00966   -0.01050   -0.03567
 37 Pd   -0.02661    0.01990    0.01811
 38 Au   -0.02373   -0.02191    0.02019
 39 Pd   -0.06320    0.00128    0.09213
 40 Pd   -0.05548   -0.01476    0.03521
 41 Pd    0.01327    0.01504   -0.03926
 42 Pd    0.03034   -0.02902   -0.04382
 43 Pd   -0.00041   -0.01095   -0.04139
 44 Pd   -0.00986    0.00552   -0.00478
 45 Pd    0.03466   -0.01026   -0.00674
 46 Pd   -0.00583    0.02551    0.02008
 47 Pd   -0.04060   -0.00252    0.01966
 48 Pd   -0.00151    0.01270   -0.01528
 49 Au   -0.00751    0.01053   -0.05170
 50 Pd    0.00035    0.00074    0.00882
 51 Pd   -0.00911    0.00039   -0.01232
 52 Pd   -0.04266    0.02779    0.05867
 53 Pd   -0.01966    0.02080    0.05269
 54 Pd   -0.02522    0.02013    0.04642
 55 Pd   -0.00037    0.06454    0.01457
 56 Pd   -0.02685    0.04292    0.03982
 57 Au   -0.04569    0.01918    0.02094
 58 Pd   -0.00943    0.01300    0.01155
 59 Pd   -0.01875    0.02043   -0.00508
 60 Pd    0.00941   -0.00624   -0.02603
 61 Pd   -0.03663    0.00622   -0.02769
 62 Pd   -0.03507    0.00087    0.00612
 63 Au   -0.00293    0.01910    0.06032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.666100   -0.015329   10.021068    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.107876    2.479916    9.895528    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.523758   -0.006853    9.866313    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970546    2.474118    9.995391    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367597    3.306254   12.321401    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.960952    0.817555   12.311862    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532198    3.298767   12.324961    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.100359    0.825593   12.295231    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535706    1.665141   14.629994    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956977    4.099081   14.622144    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381864    1.667148   14.663116    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792473    4.106158   14.635205    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217871    4.910208   16.933498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.833664    2.479188   17.058130    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.367878    4.953115   16.919956    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.924412    2.483794   17.062429    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533143    4.939672   10.028619    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950162    7.380016   10.006932    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377003    4.917542    9.889357    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.774030    7.369626   10.009489    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207412    8.167362   12.295512    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.781405    5.745472   12.311142    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368303    8.182703   12.315864    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960699    5.739607   12.308130    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367236    6.536959   14.595137    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.795169    9.009918   14.629787    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219907    6.532184   14.628778    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631064    8.997158   14.644037    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.366779    0.004390   17.088717    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.606187    7.345458   17.057446    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.495871    0.007562   16.957557    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767580    7.355964   16.944814    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.422305    0.002759    9.983193    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796351    2.443243    9.993124    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870558   -0.007301   10.020075    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275860    2.444510   10.014341    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.720981    3.280843   12.334503    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290135    0.803487   12.331494    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.216131    3.281382   12.320843    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809197    0.812908   12.314249    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232001    1.649996   14.639760    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.637270    4.097889   14.638119    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692484    1.655044   14.613210    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118847    4.099599   14.609975    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536239    4.911629   16.914680    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.089309    2.461965   16.919807    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.707283    4.879357   16.930463    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.307397    2.456480   16.938250    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223585    4.909027   10.000140    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.650307    7.353610    9.881299    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708589    4.916835   10.034987    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.151415    7.369863   10.024700    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554175    8.178868   12.318847    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.127778    5.737311   12.337419    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058465    8.167425   12.305855    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640683    5.747707   12.325487    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052560    6.527768   14.634865    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.472246    9.008960   14.644551    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544733    6.536601   14.616511    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962395    9.008505   14.607238    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.686117    0.010848   16.942831    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.977686    7.372728   16.912539    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.915024   -0.005180   16.954087    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.153837    7.335801   17.082657    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:55:37  -186.552932  -2.65
iter:   2 22:57:44  -186.607125  -3.19  -2.63
iter:   3 22:59:52  -186.616218c -3.45  -2.60
iter:   4 23:02:01  -186.333071c -4.03  -2.57
iter:   5 23:04:18  -186.323162c -4.66  -3.10
iter:   6 23:06:45  -186.318792c -4.72  -3.26
iter:   7 23:09:15  -186.318019c -5.06  -3.40
iter:   8 23:11:47  -186.317499c -5.54  -3.50
iter:   9 23:14:25  -186.318800c -5.54  -3.58
iter:  10 23:17:05  -186.319067c -5.50  -3.53
iter:  11 23:19:43  -186.316827c -5.71  -3.54
iter:  12 23:22:23  -186.316502c -6.20  -3.85
iter:  13 23:25:05  -186.316531c -6.55  -3.90
iter:  14 23:27:44  -186.316406c -6.60  -3.95
iter:  15 23:30:22  -186.316457c -6.50  -4.04c
iter:  16 23:33:01  -186.316512c -6.47  -4.01c
iter:  17 23:35:41  -186.316274c -6.82  -4.00c
iter:  18 23:38:21  -186.316194c -7.12  -4.27c
iter:  19 23:41:00  -186.316227c -7.25  -4.35c
iter:  20 23:43:40  -186.316188c -7.22  -4.42c
iter:  21 23:46:20  -186.316183c -7.52c -4.52c

Converged after 21 iterations.

Dipole moment: (-25.273997, 1.162930, 0.000330) |e|*Ang

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

Kinetic:       -343.838127
Potential:      +64.890143
External:        +0.000000
XC:             +98.917269
Entropy (-ST):   -3.557834
Local:           -4.506551
--------------------------
Free energy:   -188.095100
Extrapolated:  -186.316183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47066    1.46863
  0   478     -0.46017    1.42671
  0   479     -0.43636    1.32464
  0   480     -0.41675    1.23436

  1   477     -0.40134    1.16031
  1   478     -0.38815    1.09549
  1   479     -0.36726    0.99132
  1   480     -0.35017    0.90617


Fermi level: -0.36900

No gap

Forces in eV/Ang:
  0 Pd    0.02416    0.00023   -0.02753
  1 Au   -0.00067   -0.00049   -0.01650
  2 Au    0.02607    0.00587   -0.01639
  3 Pd    0.00266   -0.01999   -0.02430
  4 Pd   -0.00857   -0.06673    0.01752
  5 Au    0.04922    0.00832    0.04842
  6 Pd    0.01118   -0.02109   -0.00195
  7 Pd    0.03349   -0.01240   -0.01238
  8 Pd    0.02697   -0.02075   -0.00683
  9 Pd   -0.01213   -0.00451   -0.03620
 10 Pd   -0.04422   -0.02506    0.00415
 11 Pd    0.00088    0.00133    0.00097
 12 Pd    0.00218    0.00377    0.00632
 13 Au   -0.01163   -0.00415    0.01706
 14 Pd    0.00565   -0.02765   -0.00839
 15 Au   -0.00651   -0.01616    0.00015
 16 Pd   -0.00052   -0.02527   -0.03252
 17 Pd    0.01182    0.00661    0.00592
 18 Au    0.00291   -0.01302   -0.01180
 19 Pd    0.01720    0.00840   -0.05192
 20 Pd    0.02302    0.01334    0.00014
 21 Pd    0.03597   -0.00382   -0.00462
 22 Pd    0.00730    0.02239   -0.03856
 23 Pd   -0.02092   -0.01592    0.00727
 24 Pd    0.01910   -0.01668   -0.00814
 25 Au    0.01825    0.01569   -0.04814
 26 Pd   -0.00094    0.02541   -0.02722
 27 Pd   -0.02138    0.02443   -0.00087
 28 Au   -0.02010    0.00315    0.05070
 29 Au   -0.02079    0.01507    0.01143
 30 Pd    0.03483   -0.00831    0.00879
 31 Pd    0.02777    0.01393   -0.04087
 32 Pd   -0.01699    0.01628    0.01572
 33 Pd   -0.00260   -0.01004    0.02900
 34 Pd   -0.02131    0.00410    0.04530
 35 Pd    0.00607    0.00596    0.00508
 36 Pd   -0.01200   -0.00087   -0.02325
 37 Pd   -0.02209    0.00583    0.00079
 38 Au    0.00309   -0.00712    0.01296
 39 Pd   -0.04509   -0.01114    0.04758
 40 Pd   -0.01782   -0.00704    0.03666
 41 Pd    0.02935    0.00511   -0.01474
 42 Pd    0.02044   -0.00423   -0.01435
 43 Pd   -0.01226   -0.02671   -0.01568
 44 Pd   -0.00623   -0.00314    0.00810
 45 Pd    0.03331   -0.00223   -0.02037
 46 Pd   -0.01281    0.01666    0.01578
 47 Pd   -0.02640    0.00334   -0.01453
 48 Pd    0.00437    0.01106   -0.01665
 49 Au    0.00232   -0.00079    0.00277
 50 Pd    0.00370    0.01303   -0.00971
 51 Pd   -0.01801    0.00301    0.01097
 52 Pd   -0.03170    0.02564    0.01153
 53 Pd   -0.01268    0.01493    0.02491
 54 Pd    0.00127    0.02296    0.04876
 55 Pd    0.00308    0.02337    0.02131
 56 Pd   -0.03342    0.00839    0.01013
 57 Au   -0.00072    0.00974   -0.01781
 58 Pd    0.01232   -0.00568    0.00379
 59 Pd   -0.00383    0.02736    0.01401
 60 Pd    0.01238   -0.01220   -0.04760
 61 Pd   -0.01950   -0.00745   -0.01204
 62 Pd   -0.03102    0.01061    0.03764
 63 Au   -0.00122    0.00664    0.02976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.668231   -0.015334   10.018833    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.108130    2.479463    9.883937    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.527281   -0.005705    9.852567    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969881    2.471930    9.992831    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366118    3.299325   12.320937    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.965947    0.816224   12.315485    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532605    3.293776   12.320197    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108778    0.824435   12.284523    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542713    1.662796   14.629722    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955457    4.095369   14.618439    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376034    1.663647   14.675542    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792712    4.103808   14.637311    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218498    4.910035   16.933533    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.831744    2.477890   17.070704    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.367443    4.949641   16.914890    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.924025    2.481702   17.073218    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533613    4.937453   10.026852    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952203    7.380166   10.006164    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377935    4.915683    9.876028    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.775850    7.370796   10.002128    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213032    8.171090   12.287363    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784932    5.743021   12.305322    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370733    8.185755   12.311176    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960149    5.736059   12.303803    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370118    6.534525   14.588045    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.799801    9.012593   14.620273    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221501    6.537283   14.626535    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630819    8.999633   14.651104    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.364429    0.004353   17.106928    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.604371    7.347647   17.068208    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.498159    0.007038   16.958503    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769922    7.357372   16.937081    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.420927    0.003751    9.983828    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795885    2.442394    9.997319    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868641   -0.007272   10.027309    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.276854    2.444079   10.018454    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.721019    3.279959   12.328453    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286396    0.805204   12.333977    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.216143    3.281288   12.323531    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.801433    0.811403   12.325403    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226238    1.650015   14.648435    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640465    4.098917   14.634103    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696023    1.653623   14.607261    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117381    4.096601   14.605317    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.534567    4.910697   16.911282    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.092236    2.461316   16.913812    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.706159    4.881236   16.931281    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.304359    2.456488   16.936762    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224418    4.910332    9.998887    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.651349    7.354769    9.869649    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709407    4.918620   10.038630    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150726    7.370130   10.027886    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549041    8.181993   12.324458    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126129    5.740709   12.343960    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056333    8.170116   12.310472    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640527    5.753971   12.326151    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048935    6.532378   14.645481    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.467544    9.009179   14.652987    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543337    6.537913   14.618856    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961108    9.012002   14.606565    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.687045    0.010003   16.934358    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.975192    7.372496   16.905049    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.911152   -0.005008   16.958247    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.152906    7.337399   17.097345    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:50:11  -186.539394  -2.87
iter:   2 23:52:51  -186.714303  -3.17  -2.64
iter:   3 23:55:32  -186.625555c -3.43  -2.54
iter:   4 23:58:02  -186.332857c -4.14  -2.57
iter:   5 00:00:42  -186.328831c -4.78  -3.24
iter:   6 00:03:23  -186.325937c -5.00  -3.34
iter:   7 00:06:03  -186.324711c -5.14  -3.46
iter:   8 00:08:43  -186.324709c -5.60  -3.59
iter:   9 00:11:26  -186.325309c -5.72  -3.67
iter:  10 00:14:06  -186.325259c -5.78  -3.64
iter:  11 00:16:47  -186.324142c -5.73  -3.65
iter:  12 00:19:29  -186.324005c -6.38  -3.97
iter:  13 00:22:12  -186.323916c -6.61  -4.03c
iter:  14 00:24:56  -186.323903c -6.77  -4.07c
iter:  15 00:27:38  -186.323811c -6.81  -4.14c
iter:  16 00:30:20  -186.323804c -6.83  -4.17c
iter:  17 00:33:01  -186.323706c -7.03  -4.13c
iter:  18 00:35:42  -186.323671c -7.12  -4.39c
iter:  19 00:38:24  -186.323662c -7.42c -4.48c

Converged after 19 iterations.

Dipole moment: (-24.960048, 1.237179, 0.001103) |e|*Ang

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

Kinetic:       -345.991893
Potential:      +66.677746
External:        +0.000000
XC:             +99.266937
Entropy (-ST):   -3.552913
Local:           -4.499996
--------------------------
Free energy:   -188.100119
Extrapolated:  -186.323662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47328    1.47283
  0   478     -0.46306    1.43219
  0   479     -0.43763    1.32342
  0   480     -0.41818    1.23382

  1   477     -0.40310    1.16137
  1   478     -0.38976    1.09580
  1   479     -0.36933    0.99393
  1   480     -0.35119    0.90357


Fermi level: -0.37054

No gap

Forces in eV/Ang:
  0 Pd    0.00974    0.00497   -0.02733
  1 Au   -0.00527    0.00388    0.00712
  2 Au    0.02274    0.00311    0.01614
  3 Pd    0.01127   -0.01365   -0.02008
  4 Pd    0.00865   -0.01521    0.01996
  5 Au    0.00734    0.00931    0.01290
  6 Pd   -0.00499    0.00369    0.00115
  7 Pd   -0.00361    0.00324    0.00390
  8 Pd   -0.01661    0.00052   -0.00468
  9 Pd   -0.01099    0.02076   -0.02414
 10 Pd   -0.01110    0.00096    0.00166
 11 Pd    0.00337    0.00690   -0.01088
 12 Pd   -0.00242    0.00605   -0.00998
 13 Au   -0.00722    0.01263   -0.00754
 14 Pd    0.00299   -0.00584   -0.00405
 15 Au   -0.01410    0.01126   -0.02258
 16 Pd   -0.00443   -0.01034   -0.02152
 17 Pd   -0.00611    0.00460    0.02778
 18 Au   -0.00045   -0.00685    0.04014
 19 Pd    0.01243    0.00012   -0.03373
 20 Pd   -0.00238   -0.00369    0.00030
 21 Pd    0.00486    0.01049    0.00171
 22 Pd   -0.01701   -0.00316   -0.03283
 23 Pd   -0.01232    0.00650    0.01434
 24 Pd    0.00280    0.00029   -0.00355
 25 Au   -0.01727    0.00284   -0.02364
 26 Pd   -0.01117   -0.00659   -0.02221
 27 Pd   -0.01765    0.00588   -0.00717
 28 Au   -0.00815   -0.00405    0.02448
 29 Au   -0.01997   -0.00274   -0.00802
 30 Pd    0.00578   -0.01075    0.00607
 31 Pd    0.00134    0.00722   -0.04193
 32 Pd   -0.00345    0.01065    0.01983
 33 Pd    0.00714   -0.01216    0.03015
 34 Pd   -0.01885    0.00374    0.04296
 35 Pd   -0.00307    0.00589   -0.01274
 36 Pd   -0.00003   -0.00281   -0.00965
 37 Pd    0.00071   -0.00601   -0.00522
 38 Au   -0.00325   -0.00935    0.01104
 39 Pd    0.01008    0.00632    0.01761
 40 Pd    0.00756    0.00432    0.00943
 41 Pd    0.01798   -0.00125    0.00762
 42 Pd    0.00248    0.00867   -0.00710
 43 Pd   -0.00685   -0.01275   -0.00328
 44 Pd   -0.00038   -0.00284    0.00935
 45 Pd    0.00865    0.00063   -0.01610
 46 Pd   -0.01045    0.00113    0.00947
 47 Pd    0.00058    0.00530   -0.02518
 48 Pd    0.00622    0.00061   -0.01012
 49 Au    0.01051   -0.00553    0.03792
 50 Pd    0.00736    0.01575   -0.01833
 51 Pd   -0.01114    0.00254    0.01869
 52 Pd    0.01019    0.00114   -0.00804
 53 Pd   -0.00125   -0.00457   -0.00085
 54 Pd    0.00876   -0.00284    0.03521
 55 Pd    0.01189   -0.00302    0.01343
 56 Pd   -0.01374   -0.01337   -0.01412
 57 Au    0.02148   -0.00239   -0.00204
 58 Pd    0.01901   -0.01342   -0.00724
 59 Pd    0.00854    0.00795    0.00722
 60 Pd    0.01149   -0.01127   -0.04250
 61 Pd    0.00288   -0.01462    0.00307
 62 Pd   -0.00987    0.00700    0.04251
 63 Au    0.00323   -0.00622   -0.00289

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.721    54.721   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    265.420   265.420   1.1% |
Hamiltonian:                                34.902     0.126   0.0% |
 Atomic:                                     8.811     7.110   0.0% |
  XC Correction:                             1.701     1.701   0.0% |
 Calculate atomic Hamiltonians:             19.753    19.753   0.1% |
 Communicate:                                0.036     0.036   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.089     0.089   0.0% |
 XC 3D grid:                                 6.084     6.084   0.0% |
LCAO initialization:                       308.140     0.360   0.0% |
 LCAO eigensolver:                          11.860     0.005   0.0% |
  Calculate projections:                     0.147     0.147   0.0% |
  DenseAtomicCorrection:                     0.090     0.090   0.0% |
  Distribute overlap matrix:                 1.971     1.971   0.0% |
  Orbital Layouts:                           1.597     1.597   0.0% |
  Potential matrix:                          7.961     7.961   0.0% |
  Sum over cells:                            0.091     0.091   0.0% |
 LCAO to grid:                             292.927   292.927   1.2% |
 Set positions (LCAO WFS):                   2.992     1.335   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.228     1.228   0.0% |
  ST tci:                                    0.343     0.343   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                0.943     0.943   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                               23357.558  1342.142   5.6% |-|
 Davidson:                               19496.116  3626.189  15.0% |-----|
  Apply H:                                1797.996  1768.147   7.3% |--|
   HMM T:                                   29.849    29.849   0.1% |
  Subspace diag:                          3224.595     0.044   0.0% |
   calc_h_matrix:                         2334.953   572.608   2.4% ||
    Apply H:                              1762.345  1732.230   7.2% |--|
     HMM T:                                 30.115    30.115   0.1% |
   diagonalize:                             70.765    70.765   0.3% |
   rotate_psi:                             818.832   818.832   3.4% ||
  calc. matrices:                         7154.462  3593.617  14.9% |-----|
   Apply H:                               3560.845  3501.962  14.5% |-----|
    HMM T:                                  58.883    58.883   0.2% |
  diagonalize:                            2287.568  2287.568   9.5% |---|
  rotate_psi:                             1405.306  1405.306   5.8% |-|
 Density:                                 1629.235     0.009   0.0% |
  Atomic density matrices:                   3.082     3.082   0.0% |
  Mix:                                     614.274   614.274   2.5% ||
  Multipole moments:                         0.181     0.181   0.0% |
  Pseudo density:                         1011.689  1011.681   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              828.228     3.205   0.0% |
  Atomic:                                  176.003   132.832   0.6% |
   XC Correction:                           43.172    43.172   0.2% |
  Calculate atomic Hamiltonians:           489.975   489.975   2.0% ||
  Communicate:                               1.269     1.269   0.0% |
  Poisson:                                   2.121     2.121   0.0% |
  XC 3D grid:                              155.654   155.654   0.6% |
 Orthonormalize:                            61.837     0.003   0.0% |
  calc_s_matrix:                            10.790    10.790   0.0% |
  inverse-cholesky:                          0.919     0.919   0.0% |
  projections:                              33.414    33.414   0.1% |
  rotate_psi_s:                             16.711    16.711   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      90.416    90.416   0.4% |
-------------------------------------------------------------------
Total:                                             24112.154 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:39:10 2023
