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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 18:50:25 2023
Arch:   x86_64
Pid:    101318
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: 251.57 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     Pd               
                 Pd     Pd    PPd    PAu    Pd     Pd       
                                                            
            Pd     Pd    PAu    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Pd     Pd                 
                          Pd     Au     Pd     Pd           
               Pd    PPd    PAu    AAu    Pd                
                                                            
                Pd    APd    PPd    APd    Pd               
           Pd    PPd    APd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     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 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 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    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 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 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 Au     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 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 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 18:57:24  -241.276883
iter:   2 18:59:52  -224.070667  -1.30  -1.20
iter:   3 19:02:21  -211.203122  -1.41  -1.27
iter:   4 19:04:49  -211.675971  -0.65  -1.34
iter:   5 19:07:16  -196.952660  -1.39  -1.58
iter:   6 19:09:43  -189.798813  -2.05  -1.76
iter:   7 19:12:05  -187.666504  -2.29  -1.84
iter:   8 19:14:24  -186.770715  -2.25  -1.92
iter:   9 19:16:59  -186.792974  -2.49  -2.04
iter:  10 19:19:20  -186.498495c -2.93  -2.12
iter:  11 19:21:39  -186.211783  -3.21  -2.19
iter:  12 19:23:56  -185.890226  -2.92  -2.28
iter:  13 19:26:12  -185.795607c -3.12  -2.48
iter:  14 19:28:31  -185.779723c -3.90  -2.66
iter:  15 19:30:47  -185.796711c -4.12  -2.75
iter:  16 19:33:06  -185.826571c -4.02  -2.74
iter:  17 19:35:26  -185.753507c -4.05  -2.72
iter:  18 19:37:28  -185.742490c -4.40  -3.00
iter:  19 19:39:30  -185.740244c -5.06  -3.17
iter:  20 19:41:32  -185.738609c -5.15  -3.23
iter:  21 19:43:34  -185.740605c -5.01  -3.32
iter:  22 19:45:46  -185.741271c -5.08  -3.34
iter:  23 19:47:47  -185.736133c -5.47  -3.31
iter:  24 19:49:50  -185.735895c -6.13  -3.52
iter:  25 19:52:09  -185.735824c -6.30  -3.55
iter:  26 19:54:32  -185.735838c -5.89  -3.59
iter:  27 19:56:54  -185.736029c -5.99  -3.67
iter:  28 19:59:17  -185.736165c -6.33  -3.71
iter:  29 20:01:33  -185.735943c -6.56  -3.68
iter:  30 20:03:52  -185.735762c -6.62  -3.78
iter:  31 20:06:13  -185.735825c -6.49  -3.87
iter:  32 20:08:34  -185.735764c -6.66  -3.97
iter:  33 20:10:54  -185.735707c -7.04  -4.09c
iter:  34 20:13:14  -185.735806c -6.81  -4.13c
iter:  35 20:15:33  -185.735731c -6.88  -4.01c
iter:  36 20:17:53  -185.735530c -6.97  -4.16c
iter:  37 20:20:15  -185.735523c -7.37  -4.32c
iter:  38 20:22:39  -185.735489c -7.80c -4.39c

Converged after 38 iterations.

Dipole moment: (-31.609292, -1.443968, -0.006174) |e|*Ang

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

Kinetic:       -316.924083
Potential:      +42.994015
External:        +0.000000
XC:             +94.425928
Entropy (-ST):   -3.585185
Local:           -4.438757
--------------------------
Free energy:   -187.528082
Extrapolated:  -185.735489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45696    1.45775
  0   478     -0.44051    1.39037
  0   479     -0.43471    1.36553
  0   480     -0.41263    1.26625

  1   477     -0.39086    1.16250
  1   478     -0.37707    1.09475
  1   479     -0.35867    1.00302
  1   480     -0.34505    0.93503


Fermi level: -0.35806

No gap

Forces in eV/Ang:
  0 Pd   -0.19329    0.19166   -0.08413
  1 Pd   -0.14608    0.00474    0.08483
  2 Au    0.12263    0.17038   -0.46254
  3 Pd    0.09111    0.01755    0.06519
  4 Pd   -0.17626    0.09099   -0.10636
  5 Pd   -0.15630    0.00834    0.06766
  6 Pd   -0.02522   -0.07665    0.23323
  7 Pd   -0.03257    0.23933    0.21509
  8 Pd   -0.25435   -0.03771   -0.22068
  9 Pd   -0.11660    0.26198   -0.22046
 10 Au   -0.20272   -0.02474   -0.01539
 11 Pd   -0.09491    0.17936   -0.04388
 12 Au   -0.00918    0.01611    0.42205
 13 Pd    0.06893   -0.03642    0.20552
 14 Pd   -0.06846    0.13043   -0.04743
 15 Au   -0.11885    0.07422    0.59881
 16 Au    0.12395   -0.16365   -0.43544
 17 Pd   -0.01946    0.08229   -0.12347
 18 Pd   -0.01079   -0.15784   -0.09203
 19 Au    0.02298   -0.09904   -0.81191
 20 Pd    0.38720    0.09054    0.35936
 21 Au    0.12437   -0.39247    0.22827
 22 Au   -0.30721    0.29153    0.25853
 23 Pd   -0.14257   -0.11722    0.22717
 24 Pd   -0.09686   -0.05622    0.20920
 25 Pd    0.18183    0.01250   -0.05701
 26 Pd    0.10361    0.15203   -0.04360
 27 Pd   -0.12098   -0.18087   -0.04954
 28 Pd   -0.02321   -0.10602    0.08974
 29 Pd   -0.04763    0.13746   -0.06541
 30 Pd    0.07197   -0.11687   -0.05289
 31 Pd   -0.00669   -0.01227   -0.09116
 32 Pd   -0.00149    0.05890   -0.06763
 33 Pd   -0.00953    0.07216   -0.01762
 34 Pd    0.13681    0.07815   -0.04460
 35 Pd    0.05054    0.02183    0.12348
 36 Pd   -0.01278   -0.00128    0.05331
 37 Pd    0.16559    0.11972   -0.08373
 38 Pd    0.20602    0.09600   -0.11240
 39 Au    0.00611   -0.09838   -0.39637
 40 Au    0.33256    0.04809    0.17206
 41 Pd    0.22405    0.06631   -0.22200
 42 Pd    0.16234    0.16034   -0.18780
 43 Pd   -0.03318   -0.03039   -0.11050
 44 Pd   -0.01535   -0.01486   -0.08473
 45 Pd   -0.06610    0.12575   -0.06825
 46 Pd    0.08292   -0.12312   -0.07721
 47 Pd    0.08126    0.05326    0.05788
 48 Pd    0.15292   -0.14048   -0.04628
 49 Pd    0.08879   -0.10649    0.00802
 50 Pd   -0.22066   -0.12046    0.09103
 51 Au   -0.09771    0.14646   -0.43558
 52 Pd    0.02731   -0.07515    0.19854
 53 Pd   -0.11483   -0.08101    0.38708
 54 Pd   -0.19152   -0.11924    0.22456
 55 Pd    0.16890   -0.03745    0.08738
 56 Pd   -0.10039   -0.04630   -0.23266
 57 Pd    0.00223   -0.28948   -0.06152
 58 Pd    0.09600   -0.06621   -0.21375
 59 Pd   -0.05855   -0.17471   -0.04284
 60 Au    0.01084   -0.01092    0.41897
 61 Pd    0.05767   -0.10676   -0.06679
 62 Pd   -0.06646    0.01620    0.09117
 63 Au   -0.00470    0.00556    0.40665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682943    0.019166    9.991587    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.106428    2.457846   10.008483    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552064    0.017038    9.953746    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967676    2.459127   10.006519    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359704    3.285595   12.306197    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942935    0.819958   12.323598    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537279    3.268831   12.340156    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117779    0.843057   12.338342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.514366    1.634477   14.611597    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946905    4.121818   14.611619    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.357058    1.635774   14.632126    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786603    4.113556   14.629277    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.213940    4.916355   16.992703    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802987    2.453730   16.971050    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.370483    4.927787   16.945754    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.946680    2.464794   17.010379    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.552196    4.898379    9.956456    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956619    7.380345    9.987653    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376250    4.898960    9.990797    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.798391    7.362212    9.918809    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.253578    8.200294   12.352769    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.808531    5.694621   12.339660    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.346609    8.220393   12.342686    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944308    5.722146   12.339550    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367643    6.547371   14.654585    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814277    9.011614   14.627964    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225219    6.568195   14.629305    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621525    8.992277   14.628711    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375008   -0.010602   16.959471    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.628860    7.385862   16.943957    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546998   -0.011687   16.945209    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795425    7.370889   16.941382    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377180    0.005890    9.993237    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795140    2.464588    9.998238    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878424    0.007815    9.995540    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288561    2.459555   10.012348    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700994    3.276368   12.322164    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300066    0.831096   12.308460    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235460    3.286096   12.305592    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796705    0.809286   12.277195    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.248114    1.643058   14.650872    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.656027    4.102251   14.611465    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.718506    1.654282   14.614885    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117718    4.092581   14.622615    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538265    4.913258   16.942024    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114426    2.469947   16.943672    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710564    4.902432   16.942777    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291633    2.462698   16.956286    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.230151    4.900696    9.995372    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642501    7.361467   10.000802    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680206    4.902698   10.009103    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111265    7.386762    9.956442    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542532    8.183725   12.336687    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109553    5.725767   12.355540    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.033236    8.179317   12.339289    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.650512    5.730123   12.325571    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042348    6.548362   14.610399    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471375    8.981417   14.627513    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.549400    6.546371   14.612291    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952710    8.992893   14.629381    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703356   -0.001092   16.992395    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964332    7.361440   16.943819    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.858097    0.001620   16.959615    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.120566    7.372672   16.991162    ( 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 20:27:08  -191.393330  -1.61
iter:   2 20:29:36  -190.528071  -1.81  -1.99
iter:   3 20:32:05  -191.359111  -2.28  -2.05
iter:   4 20:34:32  -186.609042  -2.68  -1.97
iter:   5 20:36:59  -186.236005  -3.30  -2.41
iter:   6 20:39:24  -186.125108  -3.41  -2.59
iter:   7 20:41:53  -186.049664c -3.55  -2.66
iter:   8 20:44:19  -186.029319c -3.89  -2.84
iter:   9 20:46:49  -186.021005c -3.97  -2.94
iter:  10 20:49:15  -186.018825c -4.63  -3.06
iter:  11 20:51:45  -186.015162c -5.12  -3.12
iter:  12 20:54:11  -186.013024c -4.92  -3.18
iter:  13 20:56:29  -186.018575c -4.87  -3.26
iter:  14 20:58:56  -186.011700c -5.14  -3.22
iter:  15 21:01:24  -186.010766c -5.51  -3.42
iter:  16 21:03:50  -186.011574c -5.84  -3.48
iter:  17 21:06:17  -186.010795c -5.68  -3.50
iter:  18 21:08:45  -186.010169c -5.72  -3.58
iter:  19 21:11:11  -186.010337c -5.81  -3.69
iter:  20 21:13:40  -186.010198c -6.12  -3.69
iter:  21 21:16:06  -186.009685c -6.30  -3.75
iter:  22 21:18:35  -186.010265c -5.95  -3.87
iter:  23 21:21:00  -186.009798c -6.27  -3.92
iter:  24 21:23:27  -186.009769c -6.63  -4.03c
iter:  25 21:25:57  -186.009806c -7.00  -4.11c
iter:  26 21:28:23  -186.009893c -7.06  -4.14c
iter:  27 21:30:50  -186.009737c -6.99  -4.13c
iter:  28 21:33:18  -186.009940c -7.07  -4.26c
iter:  29 21:35:46  -186.009820c -7.37  -4.29c
iter:  30 21:38:17  -186.009848c -7.66c -4.41c

Converged after 30 iterations.

Dipole moment: (-35.690176, -3.564046, -0.004569) |e|*Ang

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

Kinetic:       -330.679195
Potential:      +54.422400
External:        +0.000000
XC:             +96.470916
Entropy (-ST):   -3.586911
Local:           -4.430514
--------------------------
Free energy:   -187.803304
Extrapolated:  -186.009848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46414    1.45995
  0   478     -0.44923    1.39921
  0   479     -0.43950    1.35752
  0   480     -0.41519    1.24726

  1   477     -0.39645    1.15746
  1   478     -0.38562    1.10427
  1   479     -0.36412    0.99714
  1   480     -0.35226    0.93791


Fermi level: -0.36469

No gap

Forces in eV/Ang:
  0 Pd    0.01092    0.03338   -0.01438
  1 Pd   -0.05074    0.01364    0.10458
  2 Au   -0.04427   -0.01101   -0.16311
  3 Pd    0.02238   -0.00921    0.06502
  4 Pd   -0.05784   -0.07580   -0.01940
  5 Pd   -0.06036   -0.00894   -0.03673
  6 Pd   -0.05151    0.03161   -0.02920
  7 Pd    0.02670   -0.00500   -0.10411
  8 Pd    0.01369    0.02910    0.11059
  9 Pd   -0.06093   -0.05124    0.06142
 10 Au   -0.01078    0.00619    0.07421
 11 Pd    0.03232   -0.05735    0.14053
 12 Au    0.03163    0.00462    0.14695
 13 Pd   -0.02321   -0.00835    0.04390
 14 Pd   -0.03984   -0.00808   -0.02004
 15 Au   -0.03636    0.02322    0.21243
 16 Au   -0.04740   -0.00087   -0.12232
 17 Pd    0.00841    0.00727    0.02310
 18 Pd    0.04190    0.00754   -0.00745
 19 Au   -0.00087   -0.00772   -0.15485
 20 Pd   -0.09535   -0.01203   -0.15537
 21 Au   -0.01702    0.21794   -0.14665
 22 Au    0.21189   -0.12083   -0.14498
 23 Pd   -0.03236    0.01091   -0.10772
 24 Pd    0.03956    0.04291    0.02752
 25 Pd   -0.03669    0.01811    0.06780
 26 Pd    0.01328   -0.05467    0.08770
 27 Pd    0.04780    0.02516    0.08789
 28 Pd   -0.01480   -0.01066   -0.01150
 29 Pd    0.01303    0.00521   -0.05941
 30 Pd    0.02809    0.00310   -0.07210
 31 Pd    0.01005    0.00518   -0.06978
 32 Pd   -0.03141    0.00423   -0.04036
 33 Pd    0.02290    0.06952   -0.03471
 34 Pd    0.09119    0.01848   -0.04835
 35 Pd    0.00846    0.01113    0.03366
 36 Pd    0.04065    0.03362   -0.02732
 37 Pd   -0.01813    0.12067    0.01379
 38 Pd    0.07008   -0.09117    0.01229
 39 Au    0.02397    0.01877    0.04386
 40 Au   -0.04668   -0.00151   -0.03929
 41 Pd    0.00632    0.08324    0.01346
 42 Pd    0.04411   -0.03519    0.05653
 43 Pd    0.01587    0.01485    0.00808
 44 Pd   -0.01948    0.02112   -0.10116
 45 Pd   -0.01770    0.02576   -0.07688
 46 Pd    0.02165   -0.00312   -0.10155
 47 Pd    0.07495    0.04571    0.03122
 48 Pd    0.03596   -0.02432   -0.01760
 49 Pd   -0.01929   -0.02995    0.06412
 50 Pd   -0.00426   -0.02262    0.10590
 51 Au    0.00172   -0.02172   -0.09859
 52 Pd   -0.12787   -0.06878   -0.07716
 53 Pd    0.01784   -0.02624   -0.09258
 54 Pd    0.03451   -0.02827   -0.02884
 55 Pd    0.02647   -0.01557   -0.03089
 56 Pd    0.02178   -0.01290    0.10965
 57 Pd   -0.02759   -0.05178    0.02156
 58 Pd   -0.07669   -0.01246    0.07391
 59 Pd    0.01019    0.02945    0.17902
 60 Au   -0.00222    0.01654    0.13020
 61 Pd   -0.02964   -0.02712   -0.03270
 62 Pd   -0.02876   -0.02426    0.03111
 63 Au    0.00113   -0.05937    0.15942

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.681303    0.025298    9.988923    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099177    2.459303   10.020350    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549299    0.018342    9.930535    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971253    2.458438   10.014074    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351299    3.279165   12.302706    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.934557    0.819165   12.320819    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531670    3.270962   12.340501    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120036    0.845956   12.330795    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.512139    1.636905   14.619725    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.939034    4.120327   14.614739    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.353072    1.636053   14.639470    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788545    4.110266   14.642974    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.217033    4.917055   17.013690    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801603    2.452360   16.978450    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.365448    4.928820   16.943036    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.941282    2.468218   17.040556    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.549130    4.895960    9.937788    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957199    7.382258    9.988249    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380366    4.897481    9.988727    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.798630    7.360015    9.891465    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.249375    8.200357   12.342052    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.808568    5.711243   12.327965    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.363828    8.212230   12.331592    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.938979    5.721589   12.331807    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370295    6.550943   14.660368    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813127    9.013638   14.634062    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228049    6.564789   14.637621    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624673    8.992266   14.636962    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373170   -0.013198   16.959577    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.629509    7.388351   16.936971    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550885   -0.013035   16.937108    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796353    7.371242   16.932972    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373958    0.007161    9.988161    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797339    2.472700    9.994449    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.889665    0.010812    9.989978    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290143    2.461001   10.017537    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704954    3.279776   12.320139    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.300577    0.845099   12.308673    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.245536    3.278172   12.305244    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.799234    0.809797   12.276020    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.248093    1.643589   14.649317    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.659862    4.111679   14.609675    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725314    1.652979   14.617972    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118863    4.093663   14.621865    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536061    4.915199   16.930508    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111681    2.474363   16.934865    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.713951    4.900361   16.931328    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.300429    2.468115   16.960291    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.235993    4.896217    9.992919    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641800    7.356898   10.007450    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.676629    4.898678   10.021191    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.110049    7.386635    9.940191    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529889    8.175646   12.331651    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109735    5.721939   12.351618    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.034025    8.174738   12.339547    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.655615    5.728003   12.323668    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043138    6.546388   14.618261    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468595    8.972017   14.628834    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.542951    6.544159   14.616779    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952915    8.993406   14.647016    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703284    0.000438   17.011631    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.962132    7.357155   16.939535    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.854219   -0.000622   16.964084    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.120615    7.366700   17.013201    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:41:51  -187.154276  -2.44
iter:   2 21:44:21  -187.029856  -2.53  -2.32
iter:   3 21:46:51  -187.389043c -2.91  -2.39
iter:   4 21:49:19  -186.102294  -3.49  -2.26
iter:   5 21:51:47  -186.076580  -4.32  -2.99
iter:   6 21:54:17  -186.069004c -4.41  -3.13
iter:   7 21:56:43  -186.065149c -4.95  -3.23
iter:   8 21:59:08  -186.063455c -4.82  -3.34
iter:   9 22:01:40  -186.063007c -5.31  -3.48
iter:  10 22:04:08  -186.064467c -5.54  -3.55
iter:  11 22:06:37  -186.062828c -5.73  -3.50
iter:  12 22:09:05  -186.062760c -5.94  -3.61
iter:  13 22:11:34  -186.062133c -5.78  -3.75
iter:  14 22:14:02  -186.062406c -6.07  -3.84
iter:  15 22:16:33  -186.062368c -6.58  -3.95
iter:  16 22:19:00  -186.062360c -6.55  -3.99
iter:  17 22:21:31  -186.062505c -6.48  -4.03c
iter:  18 22:23:57  -186.062438c -6.40  -3.95
iter:  19 22:26:25  -186.062195c -7.01  -4.32c
iter:  20 22:28:54  -186.062218c -7.17  -4.39c
iter:  21 22:31:22  -186.062177c -7.25  -4.48c
iter:  22 22:33:51  -186.062157c -7.34  -4.54c
iter:  23 22:36:21  -186.062142c -7.62c -4.53c

Converged after 23 iterations.

Dipole moment: (-35.209077, -3.821015, -0.003818) |e|*Ang

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

Kinetic:       -333.417911
Potential:      +56.589209
External:        +0.000000
XC:             +97.050197
Entropy (-ST):   -3.585908
Local:           -4.490683
--------------------------
Free energy:   -187.855095
Extrapolated:  -186.062142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46867    1.46047
  0   478     -0.45461    1.40334
  0   479     -0.44201    1.34930
  0   480     -0.41780    1.23886

  1   477     -0.40061    1.15634
  1   478     -0.39016    1.10498
  1   479     -0.36864    0.99779
  1   480     -0.35580    0.93367


Fermi level: -0.36908

No gap

Forces in eV/Ang:
  0 Pd    0.03629   -0.01477   -0.01550
  1 Pd    0.00315    0.01202    0.02699
  2 Au   -0.04008   -0.02187   -0.10788
  3 Pd   -0.01677   -0.00577    0.01455
  4 Pd    0.04020   -0.00082    0.05966
  5 Pd   -0.02129   -0.04271   -0.01411
  6 Pd   -0.01882    0.04317   -0.04447
  7 Pd    0.02275   -0.06192   -0.06732
  8 Pd    0.06754    0.02381    0.08178
  9 Pd    0.00954   -0.07103    0.04281
 10 Au   -0.00032    0.01847    0.05783
 11 Pd    0.02855   -0.01750    0.02109
 12 Au    0.01818   -0.00836    0.09772
 13 Pd   -0.01523   -0.01132    0.01796
 14 Pd   -0.01551   -0.02729    0.00690
 15 Au   -0.00029   -0.00103    0.12472
 16 Au   -0.03053    0.01126   -0.07838
 17 Pd    0.01053   -0.00886    0.01384
 18 Pd    0.01965    0.03015   -0.01148
 19 Au    0.00261    0.01051   -0.12371
 20 Pd   -0.06714    0.00610   -0.12320
 21 Au    0.00542    0.02212   -0.04511
 22 Au    0.02537    0.00044   -0.05908
 23 Pd   -0.00194    0.01143   -0.08432
 24 Pd    0.01786    0.00356   -0.08159
 25 Pd   -0.04693    0.02062   -0.00139
 26 Pd   -0.01448   -0.06071    0.00188
 27 Pd    0.01924    0.02754   -0.02748
 28 Pd    0.00959    0.01550    0.01112
 29 Pd    0.02119   -0.02497    0.00595
 30 Pd    0.00029    0.03175   -0.01371
 31 Pd    0.00333    0.00472   -0.00532
 32 Pd    0.00292   -0.00308   -0.01403
 33 Pd    0.02464    0.02032   -0.02217
 34 Pd    0.02187    0.00860   -0.02354
 35 Pd   -0.00251    0.00656   -0.03818
 36 Pd    0.03261    0.01506    0.04486
 37 Pd    0.01882   -0.06707    0.05918
 38 Pd   -0.05595    0.03047    0.05135
 39 Au   -0.02281   -0.00059    0.04390
 40 Au   -0.05148   -0.00900    0.02299
 41 Pd   -0.04565    0.00746    0.04218
 42 Pd   -0.01985   -0.04505    0.04599
 43 Pd   -0.00053    0.00903   -0.02391
 44 Pd   -0.01292    0.00443   -0.02793
 45 Pd    0.00744   -0.00137   -0.01779
 46 Pd    0.00134    0.01885   -0.03609
 47 Pd    0.01015    0.01490   -0.00247
 48 Pd   -0.00036    0.00415   -0.01795
 49 Pd   -0.02491   -0.00387    0.02728
 50 Pd    0.03926    0.01379    0.02272
 51 Au    0.00551   -0.01905   -0.06358
 52 Pd    0.01016   -0.00525   -0.05189
 53 Pd    0.03572    0.00458   -0.11571
 54 Pd    0.02047    0.00723   -0.04619
 55 Pd   -0.03974    0.01283    0.01115
 56 Pd    0.04515    0.01150    0.07612
 57 Pd   -0.00252    0.00862    0.04225
 58 Pd   -0.04983    0.02074    0.03306
 59 Pd    0.02935    0.02781    0.01271
 60 Au    0.00025    0.01300    0.09605
 61 Pd   -0.02504   -0.00205    0.01782
 62 Pd   -0.02279   -0.00192    0.01568
 63 Au   -0.00700   -0.01613    0.11135

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.684531    0.027190    9.984834    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.095422    2.461753   10.030106    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543080    0.016943    9.901005    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.970988    2.457417   10.019978    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.352331    3.276972   12.309273    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.926605    0.812534   12.318039    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526269    3.277718   12.335805    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124142    0.839805   12.319171    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.519300    1.641204   14.633707    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.936187    4.111108   14.620774    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.349773    1.638732   14.651110    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792907    4.107610   14.651662    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.220997    4.916235   17.040445    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.799266    2.449811   16.985861    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360457    4.926194   16.942536    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.938018    2.470099   17.076618    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.544212    4.895354    9.914804    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958867    7.382386    9.989628    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384975    4.900133    9.985432    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.799295    7.359883    9.855153    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.240521    8.201979   12.321849    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.810334    5.718695   12.317964    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.372667    8.211003   12.320001    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.935319    5.722161   12.317661    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373357    6.552580   14.652303    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807031    9.017669   14.636042    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227897    6.555448   14.641143    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627970    8.994986   14.636043    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.373630   -0.012811   16.961958    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632579    7.386749   16.934358    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553144   -0.009778   16.931187    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797197    7.372003   16.927876    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372997    0.007696    9.983380    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.801877    2.479756    9.989390    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.898786    0.013971    9.983748    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290832    2.462764   10.015024    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.711410    3.283470   12.326347    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304854    0.842044   12.316932    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.243104    3.280030   12.311881    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796975    0.809182   12.279037    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.242951    1.642843   14.653376    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.656419    4.117342   14.613496    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.726517    1.646935   14.624715    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119023    4.095239   14.617147    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.533075    4.916579   16.920762    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111107    2.477011   16.927918    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716235    4.901341   16.920456    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306333    2.473062   16.962084    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.239610    4.893844    9.988844    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638466    7.353551   10.014425    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679259    4.898087   10.030455    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109605    7.384858    9.920446    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526178    8.170824   12.323276    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114255    5.720362   12.335657    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035956    8.172941   12.334491    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.653177    5.728716   12.325172    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049433    6.546899   14.631196    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.467044    8.967065   14.635220    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533497    6.545791   14.622002    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956925    8.996437   14.656157    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703372    0.002947   17.037362    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957901    7.354199   16.939839    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.848659   -0.001748   16.969028    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.119559    7.361778   17.042319    ( 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 22:39:54  -186.930982  -2.47
iter:   2 22:42:20  -187.892165  -2.56  -2.34
iter:   3 22:44:45  -187.079379  -2.83  -2.22
iter:   4 22:47:10  -186.123452  -3.67  -2.34
iter:   5 22:49:36  -186.105035  -4.41  -3.03
iter:   6 22:52:01  -186.100090c -4.56  -3.14
iter:   7 22:54:27  -186.095624c -4.87  -3.20
iter:   8 22:56:54  -186.092914c -4.81  -3.35
iter:   9 22:59:17  -186.092469c -5.45  -3.49
iter:  10 23:01:44  -186.093230c -5.71  -3.56
iter:  11 23:04:09  -186.094557c -5.52  -3.57
iter:  12 23:06:34  -186.091997c -5.75  -3.50
iter:  13 23:09:00  -186.091983c -6.03  -3.81
iter:  14 23:11:28  -186.091760c -6.44  -3.88
iter:  15 23:13:51  -186.091738c -6.68  -3.96
iter:  16 23:16:16  -186.091766c -6.71  -4.00c
iter:  17 23:18:43  -186.091692c -6.49  -4.06c
iter:  18 23:21:08  -186.091573c -6.76  -4.02c
iter:  19 23:23:35  -186.091560c -7.08  -4.20c
iter:  20 23:26:00  -186.091454c -7.17  -4.32c
iter:  21 23:28:26  -186.091459c -7.16  -4.37c
iter:  22 23:30:50  -186.091492c -7.38  -4.47c
iter:  23 23:33:08  -186.091449c -7.67c -4.49c

Converged after 23 iterations.

Dipole moment: (-35.211985, -4.544535, -0.005557) |e|*Ang

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

Kinetic:       -338.201501
Potential:      +60.496315
External:        +0.000000
XC:             +97.915895
Entropy (-ST):   -3.579875
Local:           -4.512220
--------------------------
Free energy:   -187.881386
Extrapolated:  -186.091449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47316    1.46005
  0   478     -0.45953    1.40470
  0   479     -0.44488    1.34170
  0   480     -0.42153    1.23477

  1   477     -0.40405    1.15068
  1   478     -0.39516    1.10696
  1   479     -0.37395    1.00133
  1   480     -0.35977    0.93054


Fermi level: -0.37368

No gap

Forces in eV/Ang:
  0 Pd    0.01347   -0.02192   -0.02717
  1 Pd    0.02542   -0.00065   -0.02512
  2 Au    0.01047   -0.00113   -0.05820
  3 Pd   -0.01585    0.00248    0.00816
  4 Pd    0.03425    0.02292    0.04823
  5 Pd    0.00434   -0.00845   -0.00719
  6 Pd    0.04435   -0.00119   -0.01156
  7 Pd    0.02756   -0.01790    0.01873
  8 Pd    0.02984    0.00903   -0.01612
  9 Pd    0.03417   -0.00065   -0.00167
 10 Au    0.00344    0.00166    0.02727
 11 Pd    0.00324    0.02814    0.00598
 12 Au   -0.01937   -0.00844    0.03206
 13 Pd   -0.00013    0.00797    0.03030
 14 Pd    0.01630   -0.01356    0.00106
 15 Au    0.02399   -0.00876    0.05859
 16 Au    0.02530    0.00861   -0.05093
 17 Pd    0.00511   -0.00838   -0.03200
 18 Pd   -0.01130    0.01107   -0.01159
 19 Au   -0.00775   -0.00296   -0.07251
 20 Pd   -0.01784   -0.00146   -0.03281
 21 Au   -0.01255   -0.03519   -0.00964
 22 Au   -0.05370    0.00582   -0.00778
 23 Pd    0.01907   -0.01226   -0.00788
 24 Pd   -0.03677   -0.03247   -0.08083
 25 Pd    0.00114    0.00560   -0.03277
 26 Pd   -0.01008    0.01037   -0.02963
 27 Pd   -0.03484   -0.02565   -0.07873
 28 Pd    0.00744    0.00905    0.03648
 29 Pd   -0.00039   -0.00916    0.02430
 30 Pd   -0.00928    0.01323    0.01885
 31 Pd   -0.00783   -0.00605    0.00403
 32 Pd    0.01280   -0.00219    0.00677
 33 Pd    0.00510   -0.01816    0.02536
 34 Pd   -0.02406    0.00161    0.02242
 35 Pd    0.00069   -0.00250    0.01194
 36 Pd   -0.04556   -0.03608    0.05965
 37 Pd   -0.00173   -0.05586    0.02591
 38 Pd   -0.03654    0.01721    0.02487
 39 Au   -0.01354   -0.00569    0.00706
 40 Au   -0.01980   -0.01694    0.03234
 41 Pd   -0.03846   -0.04410    0.03999
 42 Pd   -0.02040   -0.01831    0.01475
 43 Pd   -0.00952   -0.00418   -0.04282
 44 Pd   -0.00177   -0.01335    0.02037
 45 Pd    0.01292   -0.00852    0.02779
 46 Pd   -0.00807    0.00960    0.02795
 47 Pd   -0.03483   -0.01456   -0.00439
 48 Pd   -0.01095    0.01822   -0.00979
 49 Pd   -0.00535    0.01252   -0.02382
 50 Pd    0.01861    0.02168   -0.02454
 51 Au    0.00688    0.01874   -0.02986
 52 Pd    0.04615    0.03373   -0.00714
 53 Pd    0.00830    0.05267   -0.04271
 54 Pd    0.00844   -0.00553   -0.01699
 55 Pd   -0.01661    0.02615    0.04958
 56 Pd    0.02679    0.02968   -0.02773
 57 Pd    0.01616    0.02505    0.03448
 58 Pd    0.02092    0.02173   -0.03092
 59 Pd    0.01450   -0.00828   -0.03280
 60 Au   -0.00975   -0.00537    0.03647
 61 Pd    0.00127    0.01822    0.01143
 62 Pd    0.00432    0.00198    0.01821
 63 Au   -0.00089    0.03104    0.05738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686712    0.026088    9.980010    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096259    2.462518   10.031741    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.542322    0.016635    9.882492    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969712    2.457333   10.024009    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354983    3.277707   12.315949    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.923662    0.809938   12.315787    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529443    3.279540   12.333198    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129065    0.836743   12.317066    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524267    1.643863   14.636765    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.938120    4.108489   14.622826    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.348807    1.639575   14.658752    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794793    4.109597   14.657658    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.220117    4.915158   17.054581    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798350    2.450017   16.992783    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360352    4.924048   16.941944    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.939204    2.470131   17.098063    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.545516    4.895923    9.899623    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960017    7.381727    9.986147    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385508    4.901890    9.982903    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.798474    7.359052    9.832878    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234949    8.202016   12.310518    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.808943    5.720404   12.311514    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.372344    8.209066   12.313586    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.935850    5.720726   12.311614    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370089    6.549758   14.641641    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.805447    9.019675   14.633887    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227170    6.553860   14.640237    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625151    8.992496   14.628016    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.374230   -0.012108   16.966972    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633362    7.385723   16.935243    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553305   -0.007646   16.930427    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796613    7.371491   16.925370    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373619    0.007770    9.982095    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803991    2.480807    9.990672    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.900205    0.015459    9.984011    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291391    2.463133   10.017195    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707924    3.280486   12.334568    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305400    0.837735   12.322018    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.240268    3.280458   12.316407    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.795439    0.808592   12.280737    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.238992    1.640619   14.657674    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651539    4.115165   14.619159    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725680    1.642881   14.628941    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118178    4.095333   14.610727    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.531722    4.915667   16.918615    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.112023    2.477410   16.927929    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716414    4.902387   16.919055    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.305201    2.473495   16.962821    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.240219    4.894734    9.986233    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.636837    7.353458   10.014453    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681520    4.899859   10.032115    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.110208    7.386666    9.909193    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528071    8.172204   12.319186    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116396    5.725870   12.325591    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.037853    8.170879   12.331114    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.651660    5.731688   12.331171    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054407    6.550327   14.632521    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468083    8.967256   14.641273    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.532527    6.548397   14.620519    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959686    8.996338   14.658314    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702121    0.003163   17.051415    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956594    7.354979   16.940353    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847210   -0.002307   16.973332    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.119255    7.363226   17.060421    ( 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 23:36:40  -186.265831  -3.00
iter:   2 23:39:07  -186.226535  -3.32  -2.68
iter:   3 23:41:34  -186.210207c -3.90  -2.85
iter:   4 23:44:01  -186.112261c -4.41  -2.78
iter:   5 23:46:27  -186.106906c -5.15  -3.22
iter:   6 23:48:54  -186.103701c -4.94  -3.40
iter:   7 23:51:21  -186.103519c -5.37  -3.57
iter:   8 23:53:47  -186.103138c -5.79  -3.69
iter:   9 23:56:17  -186.103043c -6.11  -3.75
iter:  10 23:58:42  -186.104456c -5.90  -3.78
iter:  11 00:01:03  -186.103179c -5.95  -3.62
iter:  12 00:03:19  -186.102692c -6.35  -3.94
iter:  13 00:05:44  -186.102791c -6.79  -4.11c
iter:  14 00:08:12  -186.102702c -7.02  -4.15c
iter:  15 00:10:38  -186.102578c -6.71  -4.23c
iter:  16 00:13:05  -186.102602c -6.85  -4.26c
iter:  17 00:15:28  -186.102618c -7.23  -4.23c
iter:  18 00:17:55  -186.102494c -7.46c -4.48c

Converged after 18 iterations.

Dipole moment: (-35.402803, -4.895538, -0.006585) |e|*Ang

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

Kinetic:       -342.650070
Potential:      +64.238052
External:        +0.000000
XC:             +98.603256
Entropy (-ST):   -3.574480
Local:           -4.506492
--------------------------
Free energy:   -187.889734
Extrapolated:  -186.102494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47563    1.45587
  0   478     -0.46313    1.40498
  0   479     -0.44781    1.33904
  0   480     -0.42505    1.23473

  1   477     -0.40680    1.14688
  1   478     -0.39877    1.10740
  1   479     -0.37806    1.00427
  1   480     -0.36309    0.92954


Fermi level: -0.37721

No gap

Forces in eV/Ang:
  0 Pd   -0.00001   -0.00648   -0.00772
  1 Pd    0.01800    0.00042   -0.01854
  2 Au    0.02419    0.00608   -0.00702
  3 Pd    0.00274    0.00410    0.00016
  4 Pd    0.02940    0.01191    0.02230
  5 Pd    0.03124    0.00080   -0.00732
  6 Pd    0.02361    0.00380   -0.00441
  7 Pd    0.00176    0.00690    0.02119
  8 Pd    0.00708    0.00668   -0.02575
  9 Pd    0.01576    0.01716    0.00307
 10 Au   -0.00977   -0.01521    0.01232
 11 Pd    0.00127    0.03726   -0.01016
 12 Au   -0.01610    0.01305   -0.00664
 13 Pd    0.00412    0.01214    0.03111
 14 Pd    0.01196    0.01475   -0.00053
 15 Au    0.01407   -0.00715    0.00213
 16 Au    0.02196    0.00433   -0.00977
 17 Pd   -0.00414   -0.00244   -0.04170
 18 Pd   -0.01525   -0.01650   -0.01123
 19 Au   -0.00325   -0.00216   -0.02363
 20 Pd    0.00047   -0.00362   -0.01373
 21 Au    0.00705   -0.04310    0.00216
 22 Au   -0.04487    0.01933   -0.00050
 23 Pd   -0.00543   -0.02140    0.00483
 24 Pd   -0.02852   -0.01773   -0.02211
 25 Pd    0.00160   -0.01263   -0.01753
 26 Pd   -0.01568    0.02351   -0.01551
 27 Pd   -0.02337   -0.02151   -0.04073
 28 Pd   -0.01413   -0.00389    0.01870
 29 Pd   -0.01551    0.00167    0.00365
 30 Pd   -0.01206   -0.00602    0.00684
 31 Pd   -0.01515   -0.00606   -0.01222
 32 Pd    0.01051    0.00662    0.01305
 33 Pd   -0.00913   -0.02496    0.03043
 34 Pd   -0.03280    0.00443    0.02600
 35 Pd    0.00672   -0.00179    0.02966
 36 Pd   -0.03514   -0.02294    0.01421
 37 Pd   -0.00438   -0.03065    0.00217
 38 Pd   -0.01894    0.01285    0.01125
 39 Au   -0.01709   -0.00667    0.01350
 40 Au   -0.00227   -0.01442    0.01595
 41 Pd   -0.01776   -0.02902    0.03484
 42 Pd   -0.00869   -0.00967    0.01140
 43 Pd   -0.00569    0.00452   -0.02503
 44 Pd    0.00427   -0.00674    0.01458
 45 Pd    0.01248   -0.01090    0.02475
 46 Pd   -0.00855    0.00880    0.02991
 47 Pd   -0.03199   -0.02214    0.00456
 48 Pd   -0.00341    0.01069    0.00600
 49 Pd    0.00645    0.01378   -0.03083
 50 Pd    0.00199    0.00655   -0.01477
 51 Au    0.00839    0.02216   -0.00507
 52 Pd    0.03364    0.03569    0.01336
 53 Pd    0.00509    0.01912   -0.00764
 54 Pd    0.00532    0.01201   -0.00602
 55 Pd   -0.00333   -0.00305    0.02799
 56 Pd    0.01555    0.01308   -0.02731
 57 Pd    0.00632    0.01398    0.01825
 58 Pd    0.02543    0.00837   -0.02357
 59 Pd    0.01322   -0.01667   -0.03274
 60 Au    0.00254   -0.01296   -0.01046
 61 Pd    0.01690    0.00533   -0.00609
 62 Pd    0.02040    0.00039    0.01719
 63 Au    0.00415    0.01754   -0.00428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687575    0.025058    9.977871    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098530    2.462887   10.030573    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.544751    0.017039    9.876334    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969883    2.457743   10.025473    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359208    3.278624   12.320415    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.926766    0.809308   12.313869    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.532777    3.280915   12.331415    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130694    0.836565   12.318070    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526833    1.645695   14.635452    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940209    4.109293   14.624601    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.347421    1.637845   14.662882    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795842    4.114216   14.659026    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.218125    4.916681   17.057845    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798372    2.451624   16.998651    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.361593    4.925281   16.941621    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.941125    2.469318   17.104546    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.548076    4.896824    9.894230    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959834    7.381217    9.980213    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.384036    4.900373    9.980870    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.797834    7.358644    9.824139    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.232328    8.201332   12.304108    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.809294    5.717590   12.308663    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.368709    8.209744   12.310340    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.935086    5.717818   12.309504    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.366100    6.547266   14.636264    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804670    9.018616   14.631795    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224899    6.555846   14.638864    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622056    8.989588   14.621695    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372372   -0.012428   16.970357    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631677    7.385570   16.935436    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551915   -0.007768   16.930520    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.794573    7.370644   16.922622    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374863    0.008638    9.983227    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803503    2.478319    9.994659    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896887    0.016475    9.987085    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.292429    2.463068   10.021735    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702947    3.277133   12.337996    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304606    0.833602   12.323743    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237455    3.281343   12.319228    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.793003    0.807864   12.283866    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.236911    1.638128   14.660199    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647835    4.111556   14.625496    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.724538    1.640109   14.632219    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117425    4.096153   14.606161    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.531809    4.914799   16.919174    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113808    2.476138   16.930545    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.715425    4.903935   16.921796    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.301328    2.471035   16.963818    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.240064    4.896289    9.986325    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.637015    7.355107   10.010996    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682558    4.901063   10.031453    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111598    7.389604    9.905527    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531735    8.176687   12.319026    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117907    5.729457   12.320854    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039561    8.171922   12.328961    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.650873    5.731835   12.335825    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057965    6.552762   14.630620    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468878    8.969016   14.645371    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534776    6.550071   14.618067    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962268    8.994625   14.656191    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702160    0.001673   17.053991    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958175    7.355716   16.939446    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849382   -0.002630   16.976779    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.119747    7.365273   17.065015    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:21:23  -186.193200  -3.30
iter:   2 00:23:51  -186.257558  -3.51  -2.82
iter:   3 00:26:13  -186.233973c -3.88  -2.80
iter:   4 00:28:39  -186.110556c -4.44  -2.75
iter:   5 00:31:04  -186.109465c -5.36  -3.44
iter:   6 00:33:33  -186.108669c -5.47  -3.55
iter:   7 00:35:58  -186.108285c -5.55  -3.69
iter:   8 00:38:29  -186.108210c -5.89  -3.87
iter:   9 00:40:50  -186.108109c -6.40  -3.97
iter:  10 00:43:16  -186.108373c -6.37  -4.00c
iter:  11 00:45:42  -186.108133c -6.50  -3.97
iter:  12 00:48:07  -186.107919c -6.84  -4.22c
iter:  13 00:50:34  -186.107959c -7.01  -4.32c
iter:  14 00:52:57  -186.107942c -7.33  -4.36c
iter:  15 00:55:22  -186.107844c -7.41c -4.46c

Converged after 15 iterations.

Dipole moment: (-35.650847, -5.011281, -0.006117) |e|*Ang

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

Kinetic:       -343.753371
Potential:      +65.123570
External:        +0.000000
XC:             +98.815895
Entropy (-ST):   -3.572098
Local:           -4.507888
--------------------------
Free energy:   -187.893893
Extrapolated:  -186.107844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47600    1.45310
  0   478     -0.46443    1.40594
  0   479     -0.44931    1.34092
  0   480     -0.42648    1.23643

  1   477     -0.40774    1.14623
  1   478     -0.39930    1.10472
  1   479     -0.37940    1.00557
  1   480     -0.36405    0.92898


Fermi level: -0.37828

No gap

Forces in eV/Ang:
  0 Pd    0.00447    0.00554    0.00053
  1 Pd    0.00639    0.00041   -0.00133
  2 Au    0.00220    0.00600    0.00944
  3 Pd    0.00333    0.00553   -0.00526
  4 Pd    0.00271   -0.00112    0.00869
  5 Pd    0.00322    0.00787    0.00358
  6 Pd   -0.00942   -0.00561    0.00179
  7 Pd   -0.00305    0.01722    0.00801
  8 Pd   -0.02104    0.00271   -0.01846
  9 Pd   -0.00513    0.00221    0.00230
 10 Au    0.00130   -0.00089    0.01606
 11 Pd   -0.00154   -0.00562   -0.00135
 12 Au    0.00271    0.00836   -0.01072
 13 Pd    0.00065    0.00649    0.00707
 14 Pd    0.00126    0.00658    0.00717
 15 Au    0.00224   -0.00093   -0.01834
 16 Au   -0.00390    0.00667    0.00089
 17 Pd   -0.00227   -0.00107   -0.02697
 18 Pd    0.00009   -0.01025   -0.00569
 19 Au   -0.00280    0.00054    0.00408
 20 Pd    0.00218   -0.00713   -0.00467
 21 Au   -0.00411    0.00597   -0.00491
 22 Au    0.00278   -0.01269   -0.01516
 23 Pd   -0.00131    0.00088   -0.00968
 24 Pd   -0.00146   -0.00050   -0.00832
 25 Pd    0.00894   -0.00477   -0.02260
 26 Pd    0.00225    0.01324   -0.01663
 27 Pd   -0.00714   -0.00615   -0.00474
 28 Pd   -0.01303   -0.00921    0.00300
 29 Pd   -0.00486    0.00321   -0.01078
 30 Pd   -0.00778   -0.00534   -0.00629
 31 Pd   -0.00799    0.00254   -0.00779
 32 Pd    0.00614    0.00325   -0.00002
 33 Pd    0.00113   -0.00770    0.01873
 34 Pd   -0.01074    0.00875    0.01349
 35 Pd    0.00405    0.00054    0.02512
 36 Pd    0.00196    0.00367   -0.00812
 37 Pd   -0.00425    0.01139   -0.00667
 38 Pd    0.00675   -0.00789    0.00809
 39 Au    0.00192    0.00202    0.01995
 40 Au   -0.00488    0.00029    0.00999
 41 Pd    0.01620    0.00010    0.01885
 42 Pd    0.01046    0.01399    0.00750
 43 Pd   -0.01273    0.00030    0.00965
 44 Pd   -0.00786   -0.00459   -0.00332
 45 Pd    0.00119   -0.00183   -0.00200
 46 Pd   -0.00259    0.00078    0.00255
 47 Pd   -0.00585   -0.00680    0.01028
 48 Pd    0.00500    0.00036    0.00945
 49 Pd    0.01167   -0.00288   -0.01828
 50 Pd    0.00018    0.00286    0.00473
 51 Au    0.00567    0.00017    0.00414
 52 Pd    0.00016    0.00181    0.00794
 53 Pd   -0.00973   -0.00619    0.00330
 54 Pd   -0.00321   -0.00854   -0.00011
 55 Pd    0.01767   -0.00641   -0.00011
 56 Pd   -0.00492   -0.01669   -0.01009
 57 Pd   -0.00185    0.00065    0.00633
 58 Pd   -0.00145   -0.00773   -0.01037
 59 Pd   -0.00230   -0.00188   -0.00607
 60 Au    0.00794   -0.00114   -0.01636
 61 Pd    0.00337    0.00070   -0.00486
 62 Pd    0.01220   -0.00239    0.01133
 63 Au    0.00148    0.00058   -0.02747

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.290    57.290   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    251.914   251.914   1.1% |
Hamiltonian:                                32.124     0.158   0.0% |
 Atomic:                                     3.481     1.917   0.0% |
  XC Correction:                             1.564     1.564   0.0% |
 Calculate atomic Hamiltonians:             21.437    21.437   0.1% |
 Communicate:                                0.041     0.041   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 6.913     6.913   0.0% |
LCAO initialization:                       253.392     0.351   0.0% |
 LCAO eigensolver:                           9.692     0.003   0.0% |
  Calculate projections:                     0.172     0.172   0.0% |
  DenseAtomicCorrection:                     0.110     0.110   0.0% |
  Distribute overlap matrix:                 0.098     0.098   0.0% |
  Orbital Layouts:                           1.183     1.183   0.0% |
  Potential matrix:                          7.979     7.979   0.0% |
  Sum over cells:                            0.146     0.146   0.0% |
 LCAO to grid:                             241.184   241.184   1.1% |
 Set positions (LCAO WFS):                   2.164     0.521   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.225     1.225   0.0% |
  ST tci:                                    0.338     0.338   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.959     0.959   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               21252.061   218.324   1.0% |
 Davidson:                               18804.659  3409.206  15.5% |-----|
  Apply H:                                1746.771  1713.452   7.8% |--|
   HMM T:                                   33.319    33.319   0.2% |
  Subspace diag:                          3095.797     0.047   0.0% |
   calc_h_matrix:                         2267.731   549.115   2.5% ||
    Apply H:                              1718.616  1680.494   7.7% |--|
     HMM T:                                 38.122    38.122   0.2% |
   diagonalize:                             60.870    60.870   0.3% |
   rotate_psi:                             767.149   767.149   3.5% ||
  calc. matrices:                         6860.197  3424.183  15.6% |-----|
   Apply H:                               3436.014  3370.636  15.4% |-----|
    HMM T:                                  65.378    65.378   0.3% |
  diagonalize:                            2375.200  2375.200  10.8% |---|
  rotate_psi:                             1317.489  1317.489   6.0% |-|
 Density:                                 1464.459     0.009   0.0% |
  Atomic density matrices:                   3.572     3.572   0.0% |
  Mix:                                     535.389   535.389   2.4% ||
  Multipole moments:                         0.179     0.179   0.0% |
  Pseudo density:                          925.311   925.302   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              696.500     3.419   0.0% |
  Atomic:                                  125.397    87.608   0.4% |
   XC Correction:                           37.788    37.788   0.2% |
  Calculate atomic Hamiltonians:           417.570   417.570   1.9% ||
  Communicate:                               0.317     0.317   0.0% |
  Poisson:                                   1.756     1.756   0.0% |
  XC 3D grid:                              148.041   148.041   0.7% |
 Orthonormalize:                            68.119     0.003   0.0% |
  calc_s_matrix:                            11.324    11.324   0.1% |
  inverse-cholesky:                          2.465     2.465   0.0% |
  projections:                              37.721    37.721   0.2% |
  rotate_psi_s:                             16.606    16.606   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      93.180    93.180   0.4% |
-------------------------------------------------------------------
Total:                                             21940.991 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:56:06 2023
