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

User:   lacmarco@node440.cluster
Date:   Mon Mar 27 12:39:00 2023
Arch:   x86_64
Pid:    30804
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: -13198383.377742

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: 253.66 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 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     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 12:47:13  -237.643916
iter:   2 12:50:22  -220.366053  -1.28  -1.20
iter:   3 12:53:32  -214.646157  -1.45  -1.27
iter:   4 12:56:42  -238.578453  -0.84  -1.31
iter:   5 12:59:51  -203.236110  -0.81  -1.33
iter:   6 13:03:03  -189.824383  -1.80  -1.75
iter:   7 13:06:11  -185.431028  -1.97  -1.80
iter:   8 13:09:21  -184.988541  -2.42  -1.84
iter:   9 13:12:31  -183.983152  -2.13  -1.93
iter:  10 13:15:40  -183.163962  -2.66  -2.05
iter:  11 13:18:52  -182.930556  -3.04  -2.14
iter:  12 13:22:04  -182.687757  -2.96  -2.19
iter:  13 13:25:16  -182.523457c -2.95  -2.26
iter:  14 13:28:27  -182.552215c -3.33  -2.34
iter:  15 13:31:40  -182.475210c -3.53  -2.36
iter:  16 13:34:53  -182.459187c -3.63  -2.45
iter:  17 13:38:05  -182.442629c -3.83  -2.50
iter:  18 13:41:21  -182.423030c -4.00  -2.56
iter:  19 13:44:34  -182.418854c -3.99  -2.63
iter:  20 13:47:52  -182.418182c -4.15  -2.70
iter:  21 13:51:09  -182.422866c -4.42  -2.77
iter:  22 13:54:22  -182.415110c -4.50  -2.81
iter:  23 13:57:37  -182.408887c -4.63  -2.88
iter:  24 14:00:50  -182.403299c -4.68  -2.97
iter:  25 14:04:01  -182.398809c -4.76  -3.06
iter:  26 14:07:15  -182.396797c -4.91  -3.16
iter:  27 14:10:27  -182.394880c -5.04  -3.22
iter:  28 14:13:40  -182.393177c -5.05  -3.25
iter:  29 14:16:56  -182.388262c -5.25  -3.29
iter:  30 14:20:08  -182.386605c -5.45  -3.44
iter:  31 14:23:26  -182.385851c -5.81  -3.52
iter:  32 14:26:43  -182.385448c -5.89  -3.63
iter:  33 14:29:58  -182.384746c -5.81  -3.69
iter:  34 14:33:15  -182.385016c -6.25  -3.70
iter:  35 14:36:29  -182.384642c -6.50  -3.78
iter:  36 14:39:48  -182.384486c -6.74  -3.85
iter:  37 14:43:02  -182.384571c -6.91  -3.89
iter:  38 14:46:15  -182.384502c -6.74  -3.92
iter:  39 14:49:27  -182.384420c -6.93  -3.99
iter:  40 14:52:39  -182.384820c -6.86  -4.01c
iter:  41 14:55:52  -182.384564c -7.03  -4.01c
iter:  42 14:59:05  -182.384465c -7.15  -4.15c
iter:  43 15:02:16  -182.384570c -7.10  -4.26c
iter:  44 15:05:28  -182.384524c -7.52c -4.36c

Converged after 44 iterations.

Dipole moment: (-36.044925, 1.077010, 0.062743) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -314.953389
Potential:      +40.788800
External:        +0.000000
XC:             +98.230697
Entropy (-ST):   -3.620558
Local:           -4.640353
--------------------------
Free energy:   -184.194803
Extrapolated:  -182.384524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49518    1.35936
  0   473     -0.48642    1.32062
  0   474     -0.47582    1.27230
  0   475     -0.44670    1.13297

  1   472     -0.44448    1.12207
  1   473     -0.42563    1.02843
  1   474     -0.42208    1.01068
  1   475     -0.41190    0.95979


Fermi level: -0.41995

No gap

Forces in eV/Ang:
  0 Pd   -0.00550    0.00156    0.09398
  1 Pd    0.23264   -0.12759    0.11636
  2 Pd    0.08969    0.10954    0.10783
  3 Pd   -0.05918   -0.10671    0.10073
  4 Pd   -0.00629   -0.14240    0.25377
  5 Pd   -0.00309    0.11022   -0.10826
  6 Pd    0.10501   -0.07608   -0.13452
  7 Pd    0.09480   -0.05072   -0.07963
  8 Pd    0.30863   -0.05694   -0.22350
  9 Pd    0.34338    0.10417    0.12184
 10 Pd    0.09198    0.22321   -0.02294
 11 Pd   -0.23495    0.00385    0.04957
 12 Au   -0.31349    0.00296    0.25800
 13 Pd   -0.03998   -0.14518   -0.25186
 14 Pd    0.12189   -0.02182   -0.20404
 15 Pd    0.08501   -0.12728    0.05696
 16 Pd   -0.07690    0.11530    0.05164
 17 Au   -0.11244   -0.17867   -0.43694
 18 Au    0.10464    0.17722   -0.43041
 19 Pd    0.02854    0.02968    0.07034
 20 Pd    0.10984   -0.07457    0.44714
 21 Pd   -0.10817    0.09262    0.19193
 22 Pd   -0.08849    0.03254    0.29834
 23 Pd   -0.04373   -0.14088    0.12826
 24 Pd   -0.11230   -0.20894   -0.08685
 25 Pd   -0.17759   -0.05919   -0.17213
 26 Au   -0.03015    0.00755   -0.00393
 27 Pd    0.01599    0.20468    0.03078
 28 Pd   -0.14885    0.12903    0.07062
 29 Pd   -0.00651   -0.07595    0.06033
 30 Pd   -0.08895    0.14128   -0.23463
 31 Pd   -0.07169    0.13766    0.11068
 32 Pd   -0.08032   -0.13586    0.09532
 33 Pd   -0.02004   -0.00153    0.06925
 34 Au   -0.09207   -0.18451   -0.43117
 35 Pd    0.02900   -0.01687    0.08454
 36 Pd   -0.09919   -0.17998    0.08672
 37 Pd   -0.11198    0.02254    0.18041
 38 Pd    0.00436    0.03192    0.07463
 39 Pd   -0.21456   -0.01386   -0.09321
 40 Pd   -0.34673    0.05254   -0.42838
 41 Au   -0.28227   -0.34383   -0.24423
 42 Au    0.30400    0.28028   -0.45595
 43 Pd    0.31001    0.02252   -0.05432
 44 Au    0.25698   -0.24685    0.83157
 45 Au   -0.07471    0.09527    0.70645
 46 Pd   -0.26423   -0.17981    0.09585
 47 Pd   -0.00235   -0.00289    0.04623
 48 Pd   -0.07560    0.13798    0.05642
 49 Au    0.00459    0.00289   -0.45188
 50 Au    0.10508    0.17976   -0.42387
 51 Pd    0.11996    0.08962    0.23258
 52 Pd    0.12057    0.02808    0.22424
 53 Pd   -0.03441    0.06867    0.07997
 54 Pd   -0.11768    0.05152    0.25260
 55 Pd   -0.11935    0.07253   -0.40239
 56 Pd    0.18253    0.14190   -0.23044
 57 Pd    0.29878    0.06497   -0.17735
 58 Pd   -0.05307   -0.17066   -0.03470
 59 Pd   -0.06663   -0.24907    0.04121
 60 Pd    0.12223    0.07524   -0.25593
 61 Pd    0.04700    0.10349   -0.07032
 62 Au    0.13885    0.17502    0.45242

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701722    0.000156   10.009398    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.144300    2.444614   10.011636    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548769    0.010954   10.010783    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952647    2.446701   10.010073    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376701    3.262256   12.342209    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958255    0.830146   12.306006    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550301    3.268888   12.303380    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130517    0.814052   12.308869    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.570664    1.632554   14.611315    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.992903    4.106037   14.645849    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386527    1.660569   14.631371    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772599    4.096005   14.638623    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.183509    4.915040   16.976298    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792096    2.442854   16.925311    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.970754    2.455191   16.930094    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548301    4.902016   10.005696    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950875    7.383646   10.005164    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.366086    4.896877    9.956306    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.806558    7.389838    9.956959    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217712    8.194208   12.323866    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.807077    5.726411   12.361547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.366512    8.200502   12.336025    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.949716    5.737122   12.346667    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.372956    6.538904   14.646491    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.784864    8.989470   14.624980    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.197099    6.547073   14.616452    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.630608    9.011120   14.633272    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.378928    0.020468   16.953576    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.618738    7.385019   16.957559    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539150   -0.007595   16.956530    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.787199    7.386244   16.927035    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.370161    0.013766   10.011068    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.788062    2.443786   10.009532    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.862739   -0.000153   10.006925    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.274300    2.438921    9.956883    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705172    3.274809   12.325287    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.273589    0.801126   12.325505    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.203660    3.278750   12.334874    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796530    0.822316   12.324296    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.193402    1.636862   14.624344    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.598949    4.100874   14.590828    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.674044    1.603865   14.609242    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.151437    4.123648   14.588070    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.570802    4.916996   16.945066    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.146734    2.432687   17.033655    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.694801    4.924271   17.021143    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.257085    2.439391   16.960082    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214624    4.914455   10.004623    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626063    7.385915   10.005642    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.702731    4.915033    9.954812    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.131544    7.390092    9.957613    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.551797    8.200202   12.340091    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.133093    5.736677   12.339257    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.048946    8.198107   12.324830    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.621855    5.739020   12.342092    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.040452    6.560245   14.593426    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.489404    9.024554   14.610622    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.569679    6.559490   14.615930    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.953258    8.993298   14.630195    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.695609   -0.024907   16.954619    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.970788    7.379640   16.924905    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869443    0.010349   16.943466    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.134921    7.389618   16.995739    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:10:13  -192.275179  -1.43
iter:   2 15:13:21  -186.435572  -1.67  -1.85
iter:   3 15:16:31  -188.682684  -2.18  -2.10
iter:   4 15:19:42  -183.428184  -2.68  -1.92
iter:   5 15:22:55  -182.986732  -3.16  -2.39
iter:   6 15:26:13  -182.814141  -3.21  -2.53
iter:   7 15:29:29  -182.767441c -3.66  -2.69
iter:   8 15:32:46  -182.739277c -3.73  -2.78
iter:   9 15:36:00  -182.745898c -4.12  -2.91
iter:  10 15:39:21  -182.735542c -4.44  -2.92
iter:  11 15:42:39  -182.725589c -4.87  -3.01
iter:  12 15:45:56  -182.722451c -4.91  -3.09
iter:  13 15:49:13  -182.719370c -4.91  -3.18
iter:  14 15:52:32  -182.719256c -5.06  -3.26
iter:  15 15:55:50  -182.719118c -5.35  -3.32
iter:  16 15:59:08  -182.722727c -5.36  -3.36
iter:  17 16:02:28  -182.719348c -5.34  -3.29
iter:  18 16:05:47  -182.718877c -5.48  -3.43
iter:  19 16:09:12  -182.717598c -5.61  -3.54
iter:  20 16:12:40  -182.717848c -5.95  -3.66
iter:  21 16:15:59  -182.717414c -6.08  -3.70
iter:  22 16:19:20  -182.718021c -6.01  -3.78
iter:  23 16:22:38  -182.717391c -5.86  -3.70
iter:  24 16:25:53  -182.717270c -6.26  -3.83
iter:  25 16:29:06  -182.717048c -6.64  -3.96
iter:  26 16:32:23  -182.717177c -6.90  -4.03c
iter:  27 16:35:39  -182.717083c -6.87  -4.06c
iter:  28 16:38:52  -182.717166c -6.99  -4.12c
iter:  29 16:42:03  -182.717108c -7.01  -4.12c
iter:  30 16:45:16  -182.717178c -7.23  -4.18c
iter:  31 16:48:31  -182.717071c -7.33  -4.23c
iter:  32 16:51:44  -182.717205c -7.33  -4.34c
iter:  33 16:54:58  -182.717152c -7.42c -4.39c

Converged after 33 iterations.

Dipole moment: (-34.790380, -0.765883, 0.060355) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -332.017746
Potential:      +55.471928
External:        +0.000000
XC:            +100.228408
Entropy (-ST):   -3.616463
Local:           -4.591510
--------------------------
Free energy:   -184.525383
Extrapolated:  -182.717152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49982    1.35508
  0   473     -0.49287    1.32434
  0   474     -0.47876    1.25985
  0   475     -0.45246    1.13368

  1   472     -0.45098    1.12639
  1   473     -0.43580    1.05112
  1   474     -0.42449    0.99463
  1   475     -0.41967    0.97054


Fermi level: -0.42557

No gap

Forces in eV/Ang:
  0 Pd    0.00055   -0.00084    0.08248
  1 Pd    0.01010   -0.02983    0.06480
  2 Pd    0.03731    0.01509    0.04847
  3 Pd    0.02514   -0.02115    0.03016
  4 Pd   -0.00918    0.03567   -0.00821
  5 Pd    0.05700   -0.00712    0.00052
  6 Pd    0.10215   -0.01464   -0.05111
  7 Pd    0.02554   -0.03529    0.01398
  8 Pd   -0.04575    0.06327    0.00398
  9 Pd    0.12609    0.04149    0.11141
 10 Pd    0.01322   -0.02638   -0.04096
 11 Pd   -0.06735    0.02709    0.17676
 12 Au   -0.10847    0.00090    0.06149
 13 Pd   -0.00893   -0.05021   -0.13685
 14 Pd    0.04354   -0.01665   -0.14794
 15 Pd   -0.00383    0.00894    0.07680
 16 Pd    0.02594    0.00398    0.11182
 17 Au    0.01264    0.01311   -0.06245
 18 Au   -0.04145   -0.01834   -0.10450
 19 Pd   -0.04587    0.00794   -0.04415
 20 Pd   -0.11430    0.01037   -0.05057
 21 Pd    0.04644   -0.07569   -0.01313
 22 Pd    0.10612   -0.03704   -0.02090
 23 Pd    0.01220   -0.08018    0.10265
 24 Pd   -0.02703   -0.04767   -0.03406
 25 Pd   -0.06001   -0.01753    0.10830
 26 Au    0.03915    0.03463    0.06270
 27 Pd    0.02206    0.05328   -0.06965
 28 Pd   -0.03519    0.00518   -0.03766
 29 Pd   -0.02034   -0.02692   -0.03026
 30 Pd   -0.00393    0.05668   -0.14571
 31 Pd   -0.01048    0.02976    0.09289
 32 Pd   -0.03203   -0.03516    0.11596
 33 Pd   -0.02661   -0.00499    0.06931
 34 Au   -0.00048   -0.02958   -0.14203
 35 Pd   -0.05555   -0.01979   -0.17292
 36 Pd   -0.08326    0.01040   -0.09031
 37 Pd   -0.02112   -0.06719   -0.09137
 38 Pd   -0.02563   -0.00173   -0.01064
 39 Pd   -0.07840    0.01418   -0.04119
 40 Pd   -0.03612   -0.00303    0.10631
 41 Au    0.09623    0.08247    0.19649
 42 Au   -0.01959   -0.14512    0.31826
 43 Pd    0.06520   -0.00011   -0.12286
 44 Au   -0.01920   -0.00550    0.15896
 45 Au    0.01837   -0.05955    0.13586
 46 Pd   -0.00185    0.00545   -0.06751
 47 Pd   -0.03591    0.00418    0.11877
 48 Pd    0.02751    0.03935    0.08499
 49 Au    0.01876    0.01479   -0.12787
 50 Au    0.00360    0.02363   -0.12375
 51 Pd   -0.04690   -0.00125   -0.04636
 52 Pd   -0.00533    0.14600   -0.26523
 53 Pd    0.05600    0.04193   -0.10387
 54 Pd    0.03566    0.01073   -0.12553
 55 Pd    0.01366    0.01405    0.12786
 56 Pd    0.00201    0.00039    0.03326
 57 Pd    0.02335    0.09151    0.11349
 58 Pd   -0.02413   -0.07876    0.06051
 59 Pd   -0.01970   -0.03927   -0.01658
 60 Pd    0.02758    0.02854   -0.14487
 61 Pd    0.01841    0.02024   -0.08171
 62 Au    0.00985    0.04289    0.07734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701692    0.000092   10.019664    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.149121    2.439392   10.020387    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554173    0.014321   10.017665    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954361    2.442737   10.014896    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375625    3.263745   12.345429    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964254    0.831167   12.304317    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562833    3.266108   12.295789    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134754    0.809490   12.309069    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.570784    1.638349   14.608135    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.011816    4.112119   14.659634    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389412    1.661368   14.626654    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.761665    4.098941   14.658177    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.166946    4.915183   16.986981    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790505    2.435186   16.906731    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.977338    2.453072   16.911109    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549265    4.900914   10.014763    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952387    7.385927   10.017861    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.365615    4.895389    9.942636    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.803846    7.390750    9.938933    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.213305    8.195529   12.320316    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796720    5.726310   12.363388    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.369696    8.193963   12.337726    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959550    5.733717   12.349257    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373546    6.528126   14.659451    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.780186    8.981044   14.619966    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.187869    6.544259   14.625168    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.634276    9.014915   14.639861    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.381527    0.029420   16.946682    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.612605    7.387649   16.954701    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.536887   -0.011677   16.954292    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.785348    7.394536   16.907792    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.367893    0.019142   10.022708    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.783369    2.437865   10.023372    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.859593   -0.000708   10.015396    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.272765    2.432808    9.934862    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.699745    3.272437   12.308302    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.263156    0.799328   12.317320    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.199614    3.271984   12.328087    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793881    0.822647   12.324370    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.181625    1.638143   14.618471    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.589528    4.101400   14.595203    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.679705    1.607073   14.626154    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.154258    4.112768   14.614490    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.582717    4.917348   16.931154    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.148840    2.428124   17.063925    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.695546    4.919488   17.046946    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.252630    2.437071   16.954464    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210775    4.914852   10.017970    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.627763    7.392314   10.015569    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.704795    4.916650    9.933961    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.133619    7.395496    9.937649    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548754    8.201514   12.338921    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.134471    5.752621   12.314729    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.054333    8.203664   12.315098    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623742    5.740989   12.332844    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.039978    6.562906   14.600507    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.492559    9.026883   14.610436    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.576972    6.570247   14.625114    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949843    8.982191   14.636056    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.692445   -0.033088   16.953524    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.975684    7.383880   16.905407    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.872154    0.014164   16.933663    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.138204    7.396991   17.011239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:59:42  -184.449345  -2.17
iter:   2 17:03:01  -183.268123  -2.42  -2.26
iter:   3 17:06:17  -183.139300  -3.21  -2.58
iter:   4 17:09:39  -182.925782c -3.58  -2.52
iter:   5 17:12:56  -182.806613c -4.18  -2.68
iter:   6 17:16:12  -182.793572c -4.23  -3.05
iter:   7 17:19:31  -182.791854c -4.69  -3.14
iter:   8 17:22:47  -182.786718c -4.58  -3.22
iter:   9 17:26:05  -182.786527c -5.01  -3.36
iter:  10 17:29:18  -182.787300c -5.40  -3.45
iter:  11 17:32:34  -182.787129c -5.43  -3.43
iter:  12 17:35:50  -182.785157c -5.75  -3.49
iter:  13 17:39:04  -182.785707c -5.65  -3.63
iter:  14 17:42:17  -182.785158c -5.90  -3.72
iter:  15 17:45:33  -182.785623c -6.26  -3.78
iter:  16 17:48:55  -182.785468c -6.31  -3.81
iter:  17 17:52:16  -182.785721c -6.21  -3.86
iter:  18 17:55:35  -182.785189c -6.23  -3.85
iter:  19 17:58:50  -182.785289c -6.45  -4.05c
iter:  20 18:02:06  -182.785088c -6.82  -4.18c
iter:  21 18:05:21  -182.785180c -7.05  -4.24c
iter:  22 18:08:39  -182.785084c -7.13  -4.27c
iter:  23 18:11:54  -182.785094c -7.16  -4.30c
iter:  24 18:15:07  -182.784996c -7.23  -4.32c
iter:  25 18:18:23  -182.785049c -7.66c -4.43c

Converged after 25 iterations.

Dipole moment: (-34.171758, -1.534559, 0.062576) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -332.208514
Potential:      +55.507583
External:        +0.000000
XC:            +100.361300
Entropy (-ST):   -3.609346
Local:           -4.640745
--------------------------
Free energy:   -184.589722
Extrapolated:  -182.785049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50600    1.36532
  0   473     -0.49551    1.31903
  0   474     -0.48257    1.25980
  0   475     -0.45405    1.12266

  1   472     -0.45414    1.12308
  1   473     -0.44025    1.05422
  1   474     -0.43009    1.00349
  1   475     -0.42207    0.96339


Fermi level: -0.42939

No gap

Forces in eV/Ang:
  0 Pd    0.00813   -0.00644    0.05103
  1 Pd   -0.02659   -0.00698    0.01540
  2 Pd    0.00937   -0.01727   -0.00149
  3 Pd    0.03494    0.01291   -0.03364
  4 Pd    0.01737    0.06722   -0.01547
  5 Pd    0.02878   -0.03110    0.08219
  6 Pd   -0.00025    0.06583    0.10070
  7 Pd   -0.03266   -0.00088    0.08835
  8 Pd   -0.06525    0.03512    0.01917
  9 Pd   -0.00275    0.02483    0.03813
 10 Pd   -0.03306   -0.05991   -0.10224
 11 Pd    0.02798    0.02977    0.07723
 12 Au   -0.02662    0.00167    0.06165
 13 Pd    0.00195   -0.01827   -0.02415
 14 Pd    0.00577   -0.00858   -0.07222
 15 Pd    0.00481    0.02292    0.02674
 16 Pd    0.02410   -0.01336    0.07768
 17 Au    0.01538    0.01473   -0.02677
 18 Au   -0.01755   -0.02243   -0.05087
 19 Pd   -0.02030   -0.03061   -0.00386
 20 Pd   -0.05811    0.00196   -0.06546
 21 Pd    0.02727   -0.06358   -0.01133
 22 Pd    0.04872   -0.02942   -0.01007
 23 Pd    0.01641   -0.05231    0.02632
 24 Pd   -0.00232    0.03368   -0.06622
 25 Pd    0.02893   -0.02602    0.01245
 26 Au    0.00335    0.00224   -0.04316
 27 Pd    0.01513   -0.00124   -0.03218
 28 Pd    0.01073   -0.03616   -0.01592
 29 Pd   -0.02097    0.01332   -0.03233
 30 Pd   -0.00098    0.02482   -0.02412
 31 Pd    0.01080    0.00006    0.00991
 32 Pd   -0.01374    0.00220    0.05213
 33 Pd   -0.02553   -0.00736    0.00586
 34 Au    0.00922    0.02221   -0.10436
 35 Pd   -0.00465    0.01040   -0.03386
 36 Pd    0.01622    0.03620    0.03022
 37 Pd    0.00243   -0.00789   -0.03992
 38 Pd   -0.02630   -0.01307    0.01510
 39 Pd    0.04752    0.00945   -0.08192
 40 Pd    0.01818    0.00850    0.08105
 41 Au    0.03725    0.05707    0.04381
 42 Au   -0.05776   -0.01354    0.03437
 43 Pd    0.03233    0.01064   -0.04499
 44 Au   -0.01097   -0.00183    0.10286
 45 Au   -0.00536   -0.01504    0.05642
 46 Pd    0.01033    0.03817   -0.04767
 47 Pd   -0.02400   -0.00183    0.08016
 48 Pd    0.01579    0.01524    0.03461
 49 Au   -0.00609   -0.00784   -0.09541
 50 Au   -0.00584    0.01221   -0.11493
 51 Pd   -0.02843   -0.02934   -0.04041
 52 Pd   -0.00491   -0.00008   -0.03350
 53 Pd    0.02430    0.00628   -0.01682
 54 Pd    0.02968   -0.00527   -0.04595
 55 Pd    0.05819   -0.04829    0.09786
 56 Pd   -0.03859   -0.04279    0.03038
 57 Pd   -0.11049   -0.03678   -0.00367
 58 Pd    0.03157    0.06677   -0.06308
 59 Pd   -0.00115    0.01710    0.00875
 60 Pd    0.01177   -0.00886    0.00351
 61 Pd    0.01167    0.00954   -0.03734
 62 Au   -0.02737   -0.00644    0.03481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702735   -0.000779   10.030312    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.148489    2.436036   10.025925    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.557680    0.013737   10.020299    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959222    2.442564   10.012538    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377567    3.272353   12.345900    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969991    0.827993   12.314116    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.567415    3.273567   12.306028    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132304    0.807617   12.320465    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.563944    1.644548   14.608353    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.019517    4.117994   14.669844    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386461    1.654947   14.611353    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.760523    4.103876   14.675017    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.156247    4.915469   17.000159    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790021    2.429438   16.896087    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.980932    2.451121   16.894196    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.550722    4.902867   10.021563    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.955631    7.385555   10.032593    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.366850    4.895818    9.932102    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.801261    7.389100    9.923830    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.209359    8.192037   12.319089    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.786311    5.726094   12.357893    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373709    8.183938   12.337898    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968663    5.728895   12.350516    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375667    6.516865   14.667859    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.777718    8.981616   14.609003    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.187737    6.539532   14.628581    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.635712    9.016468   14.636168    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.384471    0.033325   16.940370    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.611198    7.384423   16.952084    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.533325   -0.011649   16.949619    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.784098    7.401334   16.897044    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368187    0.021683   10.028399    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.779560    2.435463   10.035313    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.855060   -0.001877   10.019289    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.272960    2.432729    9.911334    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.697569    3.272971   12.298874    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.261411    0.802520   12.319269    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.197983    3.268909   12.321668    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.789549    0.821196   12.326857    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.182947    1.639732   14.605098    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.586891    4.103017   14.604872    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.684802    1.613671   14.635936    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.149251    4.109166   14.624776    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.592679    4.919015   16.920389    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.149576    2.424956   17.092266    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.694622    4.916523   17.066912    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.251017    2.440360   16.946877    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.206329    4.914718   10.033207    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.629963    7.397211   10.023692    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.704666    4.916134    9.911878    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.134126    7.399921    9.913408    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.544702    8.198546   12.334536    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.134972    5.757854   12.303781    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.059090    8.206681   12.310229    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.627608    5.741219   12.325266    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.046891    6.557732   14.613439    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.489495    9.022752   14.613064    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.566310    6.569143   14.626489    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.952658    8.986560   14.629286    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.690886   -0.034893   16.954590    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.979544    7.384495   16.898144    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.874857    0.017271   16.925132    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.136419    7.399521   17.023522    ( 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 18:23:13  -183.183873  -2.55
iter:   2 18:26:28  -184.238557  -2.80  -2.57
iter:   3 18:29:45  -183.076379  -3.10  -2.25
iter:   4 18:33:05  -182.828691  -3.97  -2.59
iter:   5 18:36:22  -182.819039c -4.60  -3.12
iter:   6 18:39:39  -182.816252c -4.83  -3.23
iter:   7 18:42:56  -182.814618c -5.05  -3.33
iter:   8 18:46:14  -182.813612c -4.98  -3.43
iter:   9 18:49:31  -182.814078c -5.40  -3.63
iter:  10 18:52:49  -182.813939c -5.69  -3.62
iter:  11 18:56:08  -182.813156c -5.85  -3.67
iter:  12 18:59:26  -182.813362c -5.94  -3.85
iter:  13 19:02:42  -182.812984c -6.05  -3.94
iter:  14 19:05:59  -182.813070c -6.55  -4.09c
iter:  15 19:09:19  -182.812887c -6.70  -4.15c
iter:  16 19:12:37  -182.812962c -6.74  -4.19c
iter:  17 19:15:54  -182.812736c -6.81  -4.15c
iter:  18 19:19:10  -182.812757c -7.12  -4.41c
iter:  19 19:22:27  -182.812705c -7.43c -4.50c

Converged after 19 iterations.

Dipole moment: (-34.866799, -1.851063, 0.063165) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -333.108344
Potential:      +56.188870
External:        +0.000000
XC:            +100.558436
Entropy (-ST):   -3.599407
Local:           -4.651963
--------------------------
Free energy:   -184.612408
Extrapolated:  -182.812705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51014    1.37255
  0   473     -0.49635    1.31175
  0   474     -0.48451    1.25732
  0   475     -0.45426    1.11153

  1   472     -0.45629    1.12155
  1   473     -0.44321    1.05668
  1   474     -0.43477    1.01458
  1   475     -0.42339    0.95767


Fermi level: -0.43186

No gap

Forces in eV/Ang:
  0 Pd    0.00102    0.00363    0.03542
  1 Pd   -0.00232    0.00601    0.02854
  2 Pd   -0.01077   -0.00556    0.02131
  3 Pd   -0.01162    0.01788    0.01055
  4 Pd    0.00561    0.03281   -0.00259
  5 Pd   -0.05813    0.01891    0.00003
  6 Pd   -0.02825    0.02499    0.06620
  7 Pd   -0.00661    0.03404    0.03180
  8 Pd   -0.04691    0.00953    0.04424
  9 Pd   -0.05776   -0.01367   -0.02686
 10 Pd   -0.00482   -0.00230   -0.04444
 11 Pd    0.06528   -0.01741   -0.02388
 12 Au    0.01911    0.01163    0.05569
 13 Pd    0.00804   -0.01275    0.00586
 14 Pd   -0.01640   -0.01778   -0.00705
 15 Pd   -0.00233    0.00803    0.00253
 16 Pd   -0.00143   -0.01201    0.01882
 17 Au   -0.00084    0.00258   -0.02328
 18 Au    0.01714   -0.00188   -0.01757
 19 Pd    0.00365   -0.04322   -0.00427
 20 Pd    0.03764   -0.00032   -0.01180
 21 Pd   -0.00469   -0.02266   -0.00007
 22 Pd   -0.03164   -0.00091    0.01823
 23 Pd   -0.01929    0.03150   -0.02115
 24 Pd    0.01505    0.02620   -0.01187
 25 Pd    0.07321   -0.00935   -0.04514
 26 Au   -0.03717   -0.06029   -0.01776
 27 Pd   -0.01399   -0.03434   -0.01375
 28 Pd    0.01387   -0.02299   -0.00914
 29 Pd    0.00382    0.01656   -0.03997
 30 Pd    0.02123    0.01189    0.02786
 31 Pd    0.00336   -0.00917   -0.02962
 32 Pd    0.01434    0.02233   -0.00868
 33 Pd    0.01147    0.01364   -0.00941
 34 Au   -0.00152    0.00830   -0.03222
 35 Pd   -0.00339    0.03472    0.01739
 36 Pd    0.04881    0.03488    0.00483
 37 Pd    0.04292    0.03319    0.02632
 38 Pd    0.01550   -0.01843    0.00764
 39 Pd    0.04886    0.00751   -0.03677
 40 Pd    0.02867    0.02865    0.01385
 41 Au    0.00716    0.04335    0.00292
 42 Au   -0.06185    0.01515   -0.02716
 43 Pd   -0.01930    0.00620    0.02531
 44 Au   -0.00064    0.02584    0.04694
 45 Au    0.00018   -0.00647    0.02382
 46 Pd    0.00688    0.03911   -0.00698
 47 Pd    0.00400   -0.00021    0.01207
 48 Pd   -0.00037   -0.01539   -0.00643
 49 Au   -0.00191    0.00392   -0.03910
 50 Au   -0.01005   -0.02257   -0.05759
 51 Pd   -0.00710   -0.02676   -0.00908
 52 Pd   -0.03485   -0.04584    0.02455
 53 Pd    0.00769   -0.06414    0.02710
 54 Pd    0.03620   -0.01797    0.04577
 55 Pd    0.00506   -0.04073    0.02221
 56 Pd   -0.00249   -0.04594    0.01708
 57 Pd   -0.05926   -0.01583   -0.04824
 58 Pd    0.01724    0.03108   -0.06479
 59 Pd    0.00394    0.04315    0.00265
 60 Pd   -0.02803   -0.00005    0.02425
 61 Pd    0.01122   -0.00904   -0.02524
 62 Au   -0.00902   -0.02231    0.01721

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703067   -0.000535   10.037821    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.148391    2.435571   10.031375    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.557693    0.013252   10.024086    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.959132    2.444267   10.013802    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378481    3.278331   12.345748    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965081    0.829564   12.316003    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566500    3.277738   12.315057    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131460    0.810725   12.326620    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556630    1.647750   14.613509    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.016245    4.118205   14.670354    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385553    1.653183   14.602484    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766882    4.103189   14.678060    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.154636    4.916911   17.010379    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.790719    2.425991   16.892573    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.980408    2.448391   16.887791    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.550743    4.904238   10.024326    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956418    7.384202   10.039340    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.367096    4.896267    9.926089    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.802259    7.388416    9.916997    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.208382    8.186382   12.317773    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.787152    5.726107   12.355010    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.374530    8.178279   12.337873    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968172    5.727333   12.352827    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373957    6.517117   14.668564    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778544    8.984007   14.604886    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.195374    6.537204   14.625338    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.632145    9.010165   14.634214    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.383729    0.030943   16.936542    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.611958    7.381235   16.950010    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.532778   -0.010122   16.943600    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.786234    7.404977   16.895988    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368445    0.021619   10.027417    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.779988    2.437030   10.038353    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.855124   -0.000575   10.019971    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.272749    2.433150    9.900574    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695980    3.276878   12.296688    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.265581    0.807285   12.319024    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.202341    3.271283   12.322337    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790157    0.818734   12.328155    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.187722    1.641121   14.597465    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.589000    4.106707   14.609618    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.687810    1.621005   14.640804    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.140905    4.108399   14.627755    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.593513    4.920092   16.919474    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.149557    2.427121   17.106231    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.694664    4.914404   17.076076    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.251298    2.445574   16.943667    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.205411    4.914723   10.039354    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.630690    7.397018   10.025778    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.704680    4.916702    9.900779    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.133166    7.398598    9.899777    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.542487    8.194847   12.332106    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130975    5.755555   12.300943    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.061701    8.200360   12.311055    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633059    5.739334   12.327569    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.048973    6.552151   14.620139    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.488746    9.016622   14.615905    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.557739    6.568382   14.622544    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954875    8.989873   14.621127    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.690718   -0.030890   16.954911    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.977481    7.385062   16.897355    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.877006    0.017179   16.919272    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.135234    7.398116   17.029386    ( 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 19:27:13  -183.004223  -2.97
iter:   2 19:30:25  -182.914455  -3.28  -2.71
iter:   3 19:33:39  -182.840274c -4.09  -2.96
iter:   4 19:36:57  -182.844744c -4.54  -3.16
iter:   5 19:40:17  -182.826612c -4.99  -3.11
iter:   6 19:43:32  -182.825629c -5.23  -3.44
iter:   7 19:46:49  -182.824940c -5.27  -3.53
iter:   8 19:50:05  -182.824628c -5.52  -3.68
iter:   9 19:53:21  -182.824700c -6.05  -3.80
iter:  10 19:56:38  -182.826004c -5.93  -3.86
iter:  11 19:59:54  -182.824532c -6.01  -3.67
iter:  12 20:03:11  -182.824384c -6.43  -3.88
iter:  13 20:06:22  -182.824258c -6.52  -4.04c
iter:  14 20:09:34  -182.824145c -6.74  -4.08c
iter:  15 20:12:45  -182.824190c -6.91  -4.15c
iter:  16 20:15:58  -182.824247c -6.74  -4.22c
iter:  17 20:19:14  -182.824068c -6.98  -4.18c
iter:  18 20:22:28  -182.824110c -7.02  -4.27c
iter:  19 20:25:42  -182.824071c -7.47c -4.50c

Converged after 19 iterations.

Dipole moment: (-35.413229, -2.103822, 0.063879) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -333.720999
Potential:      +56.682856
External:        +0.000000
XC:            +100.664345
Entropy (-ST):   -3.595613
Local:           -4.652466
--------------------------
Free energy:   -184.621878
Extrapolated:  -182.824071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51181    1.37570
  0   473     -0.49613    1.30646
  0   474     -0.48561    1.25805
  0   475     -0.45484    1.10972

  1   472     -0.45769    1.12378
  1   473     -0.44446    1.05823
  1   474     -0.43680    1.01996
  1   475     -0.42390    0.95550


Fermi level: -0.43281

No gap

Forces in eV/Ang:
  0 Pd    0.00481    0.00232    0.01691
  1 Pd    0.00113    0.01633    0.02247
  2 Pd   -0.01254   -0.00111    0.02234
  3 Pd   -0.01631    0.01272    0.02979
  4 Pd    0.01325    0.00240   -0.00302
  5 Pd   -0.03198    0.00241   -0.01136
  6 Pd   -0.02690    0.00719    0.02630
  7 Pd   -0.00098    0.02080    0.01346
  8 Pd   -0.00242   -0.01017    0.03382
  9 Pd   -0.03758   -0.00842   -0.03201
 10 Pd    0.00007   -0.00632   -0.00579
 11 Pd    0.02302   -0.00416   -0.03733
 12 Au    0.01407    0.01382    0.02019
 13 Pd    0.00497   -0.01643   -0.00987
 14 Pd   -0.00706   -0.01789    0.00889
 15 Pd   -0.00535   -0.00688   -0.00214
 16 Pd   -0.00688   -0.00719   -0.00818
 17 Au   -0.00696    0.00200   -0.00263
 18 Au    0.01155    0.00869    0.00040
 19 Pd    0.00761   -0.01843   -0.01662
 20 Pd    0.03841   -0.00316    0.01476
 21 Pd   -0.00078    0.00246   -0.00377
 22 Pd   -0.03338    0.00314    0.01244
 23 Pd   -0.00097    0.02770   -0.02033
 24 Pd   -0.00574   -0.00055    0.01219
 25 Pd    0.00335   -0.01241   -0.01170
 26 Au   -0.00602   -0.00720   -0.03158
 27 Pd   -0.01134   -0.03114   -0.02022
 28 Pd    0.01321   -0.01147    0.01082
 29 Pd    0.00256    0.01416   -0.02013
 30 Pd    0.01014    0.00430    0.00542
 31 Pd    0.00232   -0.00805   -0.00411
 32 Pd    0.01216    0.01508   -0.00740
 33 Pd    0.00802    0.00591   -0.00049
 34 Au    0.00445    0.01096    0.00249
 35 Pd   -0.00280    0.02301    0.00459
 36 Pd    0.03662    0.01748   -0.00969
 37 Pd    0.02871    0.01913    0.01566
 38 Pd    0.00435   -0.01669   -0.00977
 39 Pd    0.02147   -0.01087    0.00038
 40 Pd    0.01285    0.01548    0.01822
 41 Au   -0.01645    0.00022   -0.00841
 42 Au   -0.01321    0.03060   -0.00592
 43 Pd   -0.03368    0.00302    0.02210
 44 Au    0.00331    0.02358    0.02834
 45 Au    0.00560    0.00398    0.01921
 46 Pd   -0.00377    0.01770    0.01428
 47 Pd    0.02057   -0.00180   -0.01289
 48 Pd    0.00012   -0.01745   -0.01323
 49 Au   -0.00667   -0.00899   -0.01121
 50 Au   -0.00257   -0.00727   -0.01127
 51 Pd   -0.00624   -0.00102   -0.01749
 52 Pd   -0.02474   -0.04224    0.01112
 53 Pd   -0.00182   -0.02413    0.01307
 54 Pd    0.02469   -0.01540    0.01826
 55 Pd    0.00239   -0.01499    0.01134
 56 Pd   -0.00378   -0.00941   -0.00330
 57 Pd   -0.00992   -0.01460   -0.01592
 58 Pd    0.01286    0.01157   -0.02320
 59 Pd    0.00281    0.02991   -0.01252
 60 Pd   -0.02324    0.01632   -0.00451
 61 Pd    0.00580   -0.01005   -0.02636
 62 Au    0.00125   -0.01665    0.00910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703973   -0.000208   10.043403    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.148273    2.437630   10.036735    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556179    0.012859   10.028701    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957254    2.446610   10.018408    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380841    3.281228   12.344988    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959811    0.829883   12.315742    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562949    3.280525   12.322069    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130894    0.814359   12.331312    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553335    1.647883   14.620146    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.010626    4.117571   14.666904    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385037    1.650876   14.597931    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771778    4.102941   14.675373    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.155293    4.919372   17.017076    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791603    2.422106   16.888973    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.979586    2.444806   16.885655    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.549962    4.903887   10.025548    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.956055    7.382646   10.041486    ( 0.0000,  0.0000,  0.0000)
  17 Au     9.366392    4.896966    9.923493    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.803726    7.389140    9.914066    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.208713    8.181909   12.314575    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791619    5.725740   12.355340    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.375282    8.175951   12.337051    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.964378    5.726803   12.354967    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373678    6.520167   14.666716    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.777672    8.984585   14.604690    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.197680    6.534336   14.623726    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.630688    9.007808   14.628923    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.382176    0.026019   16.931669    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.614021    7.378322   16.950661    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.532634   -0.007644   16.938483    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.788254    7.407208   16.895231    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.368916    0.020593   10.027335    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.781538    2.439472   10.039430    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.855856    0.000512   10.020629    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.273482    2.434971    9.896090    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.694709    3.281285   12.295183    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.271719    0.811609   12.317199    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207622    3.274166   12.323709    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790465    0.815446   12.327096    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.192144    1.640041   14.594391    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.591442    4.110018   14.615298    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.687237    1.624146   14.642698    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.136010    4.111580   14.630350    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.589468    4.920934   16.921163    ( 0.0000,  0.0000,  0.0000)
  44 Au     5.149755    2.431167   17.116209    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.695595    4.913865   17.082798    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.250935    2.450029   16.943968    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207740    4.914462   10.040724    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.631281    7.394792   10.025316    ( 0.0000,  0.0000,  0.0000)
  49 Au     3.703742    4.915502    9.894359    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.132490    7.397474    9.892522    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.540316    8.193420   12.328039    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.126159    5.749681   12.299584    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062765    8.195543   12.312269    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.638737    5.736562   12.329409    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.050643    6.548045   14.625614    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.487532    9.013180   14.616729    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552973    6.566216   14.619973    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957560    8.992665   14.615324    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.690951   -0.025459   16.953084    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.973801    7.387753   16.895501    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.878674    0.015891   16.912837    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.134865    7.395481   17.033121    ( 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 20:30:23  -183.007979  -3.08
iter:   2 20:33:21  -182.916363  -3.29  -2.71
iter:   3 20:36:29  -182.849283c -4.13  -2.97
iter:   4 20:39:36  -182.837361c -4.69  -3.11
iter:   5 20:42:44  -182.831407c -5.07  -3.25
iter:   6 20:45:44  -182.829453c -5.27  -3.42
iter:   7 20:48:52  -182.828920c -5.37  -3.56
iter:   8 20:52:01  -182.828731c -5.62  -3.71
iter:   9 20:55:10  -182.828784c -6.18  -3.83
iter:  10 20:58:18  -182.828940c -6.12  -3.87
iter:  11 21:01:23  -182.828798c -6.25  -3.82
iter:  12 21:04:30  -182.828534c -6.56  -3.94
iter:  13 21:07:38  -182.828492c -6.62  -4.05c
iter:  14 21:10:48  -182.828435c -6.73  -4.10c
iter:  15 21:13:57  -182.828493c -6.90  -4.18c
iter:  16 21:17:05  -182.828408c -6.95  -4.28c
iter:  17 21:20:14  -182.828441c -6.93  -4.22c
iter:  18 21:23:22  -182.828380c -7.20  -4.40c
iter:  19 21:26:24  -182.828365c -7.57c -4.54c

Converged after 19 iterations.

Dipole moment: (-35.710896, -2.178312, 0.063195) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -333.465693
Potential:      +56.445072
External:        +0.000000
XC:            +100.642295
Entropy (-ST):   -3.594638
Local:           -4.652719
--------------------------
Free energy:   -184.625684
Extrapolated:  -182.828365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51263    1.37734
  0   473     -0.49570    1.30252
  0   474     -0.48624    1.25895
  0   475     -0.45539    1.11029

  1   472     -0.45890    1.12761
  1   473     -0.44515    1.05947
  1   474     -0.43790    1.02331
  1   475     -0.42397    0.95367


Fermi level: -0.43324

No gap

Forces in eV/Ang:
  0 Pd    0.00350    0.00409   -0.00411
  1 Pd    0.00332    0.00900    0.00789
  2 Pd   -0.00563    0.00451    0.00836
  3 Pd   -0.00535    0.00258    0.03029
  4 Pd    0.00944   -0.01509    0.00157
  5 Pd   -0.00601    0.00622   -0.00788
  6 Pd   -0.00738   -0.01447    0.00834
  7 Pd    0.00663    0.00127    0.01326
  8 Pd    0.00412   -0.00450    0.00658
  9 Pd    0.00624   -0.00728   -0.01184
 10 Pd    0.00687    0.01492    0.01052
 11 Pd   -0.01793   -0.01013   -0.01856
 12 Au   -0.00211    0.00118    0.00117
 13 Pd    0.00068   -0.00262   -0.01819
 14 Pd    0.00780    0.00082    0.01407
 15 Pd   -0.00692   -0.00384   -0.00566
 16 Pd   -0.00332   -0.00557   -0.02049
 17 Au    0.00286    0.00902    0.01578
 18 Au   -0.00193   -0.00525    0.00815
 19 Pd    0.00274   -0.00375   -0.00071
 20 Pd    0.01427   -0.00269    0.00372
 21 Pd   -0.00162    0.00936   -0.00784
 22 Pd   -0.00991    0.01053   -0.00271
 23 Pd   -0.00623    0.00012   -0.01570
 24 Pd    0.00691   -0.01110    0.00449
 25 Pd   -0.01063    0.01161    0.00999
 26 Au   -0.00873   -0.01463   -0.01055
 27 Pd   -0.00450   -0.02320   -0.01264
 28 Pd    0.00208    0.01217    0.00428
 29 Pd    0.00097   -0.00278   -0.00094
 30 Pd   -0.00289    0.00054   -0.00084
 31 Pd   -0.00316   -0.00131    0.00534
 32 Pd    0.00562    0.00599   -0.00342
 33 Pd    0.00681    0.00516   -0.00326
 34 Au    0.00062   -0.00446    0.00911
 35 Pd   -0.00045   -0.00161    0.02505
 36 Pd    0.00234   -0.00326   -0.01277
 37 Pd    0.00589   -0.00532    0.01192
 38 Pd    0.00821    0.00587   -0.00735
 39 Pd   -0.00832   -0.00688    0.00304
 40 Pd    0.00197   -0.00616    0.00988
 41 Au   -0.00233    0.01035   -0.00753
 42 Au    0.00254   -0.01051    0.00762
 43 Pd   -0.01239   -0.00058    0.01986
 44 Au   -0.00065    0.00791    0.01110
 45 Au   -0.00525    0.00525    0.02908
 46 Pd   -0.00941    0.00240    0.02517
 47 Pd    0.00673    0.00499   -0.02226
 48 Pd    0.00657   -0.01249   -0.01660
 49 Au    0.00256    0.00378   -0.01189
 50 Au   -0.00193   -0.00598    0.01003
 51 Pd    0.00481    0.00446    0.00216
 52 Pd   -0.00328   -0.00347    0.00164
 53 Pd   -0.00530   -0.00938    0.00093
 54 Pd    0.00078    0.00382    0.01018
 55 Pd   -0.01591    0.02521   -0.00651
 56 Pd    0.01007   -0.00143   -0.02213
 57 Pd    0.02684    0.01448   -0.00185
 58 Pd   -0.01313   -0.01840   -0.01127
 59 Pd    0.00500    0.01091   -0.00569
 60 Pd   -0.00648    0.01726   -0.01748
 61 Pd   -0.00219   -0.00669   -0.01148
 62 Au    0.00722    0.00099    0.00853

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.913    50.913   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    320.178   320.178   1.0% |
Hamiltonian:                                32.724     0.136   0.0% |
 Atomic:                                     3.876     2.242   0.0% |
  XC Correction:                             1.634     1.634   0.0% |
 Calculate atomic Hamiltonians:             21.206    21.206   0.1% |
 Communicate:                                0.085     0.085   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.087     0.087   0.0% |
 XC 3D grid:                                 7.332     7.332   0.0% |
LCAO initialization:                       273.303     0.484   0.0% |
 LCAO eigensolver:                          12.166     0.003   0.0% |
  Calculate projections:                     0.208     0.208   0.0% |
  DenseAtomicCorrection:                     0.168     0.168   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.754     1.754   0.0% |
  Potential matrix:                          9.946     9.946   0.0% |
  Sum over cells:                            0.072     0.072   0.0% |
 LCAO to grid:                             257.483   257.483   0.8% |
 Set positions (LCAO WFS):                   3.171     0.764   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.694     1.694   0.0% |
  ST tci:                                    0.578     0.578   0.0% |
  mktci:                                     0.130     0.130   0.0% |
PWDescriptor:                                0.696     0.696   0.0% |
Redistribute:                                0.065     0.065   0.0% |
SCF-cycle:                               30903.474  1053.130   3.3% ||
 Davidson:                               27251.367  6365.955  20.1% |-------|
  Apply H:                                1799.184  1768.384   5.6% |-|
   HMM T:                                   30.800    30.800   0.1% |
  Subspace diag:                          4221.079     0.047   0.0% |
   calc_h_matrix:                         2663.498   893.993   2.8% ||
    Apply H:                              1769.505  1738.273   5.5% |-|
     HMM T:                                 31.232    31.232   0.1% |
   diagonalize:                             95.106    95.106   0.3% |
   rotate_psi:                            1462.428  1462.428   4.6% |-|
  calc. matrices:                         9436.489  5896.249  18.6% |------|
   Apply H:                               3540.240  3478.245  11.0% |---|
    HMM T:                                  61.995    61.995   0.2% |
  diagonalize:                            2405.015  2405.015   7.6% |--|
  rotate_psi:                             3023.644  3023.644   9.5% |---|
 Density:                                 1622.491     0.010   0.0% |
  Atomic density matrices:                   3.614     3.614   0.0% |
  Mix:                                     629.347   629.347   2.0% ||
  Multipole moments:                         0.257     0.257   0.0% |
  Pseudo density:                          989.263   989.254   3.1% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              871.315     3.487   0.0% |
  Atomic:                                  119.752    78.894   0.2% |
   XC Correction:                           40.858    40.858   0.1% |
  Calculate atomic Hamiltonians:           557.628   557.628   1.8% ||
  Communicate:                               0.567     0.567   0.0% |
  Poisson:                                   2.417     2.417   0.0% |
  XC 3D grid:                              187.465   187.465   0.6% |
 Orthonormalize:                           105.172     0.003   0.0% |
  calc_s_matrix:                            17.078    17.078   0.1% |
  inverse-cholesky:                          1.714     1.714   0.0% |
  projections:                              58.084    58.084   0.2% |
  rotate_psi_s:                             28.293    28.293   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     115.856   115.856   0.4% |
-------------------------------------------------------------------
Total:                                             31697.212 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 21:27:17 2023
