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

User:   lacmarco@node500.cluster
Date:   Mon Mar 27 13:54:38 2023
Arch:   x86_64
Pid:    41073
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.59 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd    PAu    APd    Pd     Au       
                                                            
            Pd     Au    AAu    PPd    Pd     Pd            
       Pd     Au    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Pd    PPd    APd    AAu    Au               
           Pd    APd    PPd    PPd    Pd                    
                                                            
            Pd     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 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 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 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     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 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     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 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:03:47  -240.021359
iter:   2 14:07:05  -223.090336  -1.31  -1.20
iter:   3 14:10:23  -232.348511  -1.28  -1.27
iter:   4 14:13:43  -212.507241  -1.03  -1.27
iter:   5 14:17:01  -200.881033  -0.89  -1.42
iter:   6 14:20:21  -192.623172  -1.90  -1.72
iter:   7 14:23:44  -188.045434  -2.01  -1.79
iter:   8 14:27:06  -186.772899  -2.41  -1.85
iter:   9 14:30:30  -186.185909  -2.09  -1.94
iter:  10 14:33:53  -186.335804  -2.66  -2.08
iter:  11 14:37:11  -185.779456  -3.04  -2.10
iter:  12 14:40:29  -185.413514  -3.21  -2.19
iter:  13 14:43:48  -185.351001c -3.01  -2.30
iter:  14 14:47:10  -185.183195c -3.25  -2.45
iter:  15 14:50:32  -185.136491c -3.87  -2.57
iter:  16 14:53:51  -185.167391c -4.00  -2.69
iter:  17 14:58:10  -185.102911c -3.85  -2.68
iter:  18 15:01:35  -185.065794c -3.88  -2.83
iter:  19 15:05:03  -185.057367c -4.23  -3.05
iter:  20 15:08:32  -185.055814c -5.00  -3.19
iter:  21 15:12:17  -185.054520c -5.09  -3.23
iter:  22 15:15:47  -185.055124c -5.18  -3.31
iter:  23 15:19:12  -185.055301c -5.25  -3.29
iter:  24 15:22:36  -185.053122c -5.68  -3.40
iter:  25 15:26:04  -185.053384c -5.76  -3.51
iter:  26 15:29:30  -185.053188c -5.52  -3.60
iter:  27 15:32:56  -185.053165c -6.05  -3.73
iter:  28 15:36:20  -185.052790c -6.24  -3.78
iter:  29 15:39:25  -185.053304c -6.53  -3.87
iter:  30 15:42:50  -185.052813c -6.68  -3.87
iter:  31 15:46:11  -185.052951c -6.60  -3.99
iter:  32 15:49:33  -185.052858c -6.61  -4.07c
iter:  33 15:52:58  -185.052888c -6.89  -4.17c
iter:  34 15:56:21  -185.052683c -6.82  -4.17c
iter:  35 15:59:41  -185.052859c -7.20  -4.30c
iter:  36 16:03:05  -185.052626c -7.24  -4.33c
iter:  37 16:06:42  -185.052650c -7.76c -4.44c

Converged after 37 iterations.

Dipole moment: (-28.006527, 2.324705, 0.000075) |e|*Ang

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

Kinetic:       -310.604145
Potential:      +41.601385
External:        +0.000000
XC:             +89.923620
Entropy (-ST):   -3.473802
Local:           -4.236608
--------------------------
Free energy:   -186.789551
Extrapolated:  -185.052650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43500    1.42646
  0   476     -0.41884    1.35814
  0   477     -0.40172    1.28136
  0   478     -0.38681    1.21138

  1   475     -0.35940    1.07744
  1   476     -0.34833    1.02220
  1   477     -0.34295    0.99533
  1   478     -0.32266    0.89426


Fermi level: -0.34388

No gap

Forces in eV/Ang:
  0 Pd    0.00304    0.26186    0.09709
  1 Pd    0.05994   -0.09981    0.10650
  2 Pd    0.01395    0.22284    0.08042
  3 Pd   -0.01328   -0.00500    0.14114
  4 Pd   -0.26080   -0.06335   -0.09531
  5 Pd    0.00320    0.05205    0.04336
  6 Pd    0.03879   -0.02534    0.04131
  7 Pd    0.07776    0.08026   -0.22315
  8 Pd    0.30278    0.03471   -0.42819
  9 Pd   -0.18709   -0.04505   -0.38077
 10 Pd   -0.07651   -0.12663   -0.20904
 11 Au    0.07649   -0.00667   -0.04746
 12 Pd    0.22914    0.04357    0.02393
 13 Pd    0.20185   -0.18717    0.07461
 14 Au   -0.00845    0.23569    0.62397
 15 Au    0.06655   -0.18631    0.47984
 16 Pd    0.06697   -0.11810    0.08565
 17 Au   -0.19857   -0.02278   -0.42499
 18 Pd   -0.01273   -0.22936    0.05796
 19 Au    0.01362   -0.00605   -0.46165
 20 Pd    0.09995    0.09631    0.22168
 21 Pd   -0.09248    0.08032    0.10249
 22 Pd   -0.06753    0.08442    0.16226
 23 Pd    0.02629   -0.17016    0.05019
 24 Pd   -0.00828    0.09175   -0.23595
 25 Au    0.26660   -0.33844   -0.22867
 26 Pd    0.19652    0.02897   -0.05130
 27 Pd    0.00901   -0.01408   -0.07384
 28 Pd   -0.01709   -0.06645    0.01982
 29 Pd   -0.01620   -0.03067   -0.10928
 30 Pd    0.24210   -0.18191    0.10752
 31 Pd    0.11820   -0.07432    0.07846
 32 Pd    0.07614    0.12609    0.11452
 33 Pd   -0.06940   -0.01054   -0.00589
 34 Pd   -0.09035    0.08921    0.07739
 35 Pd    0.01929   -0.16004   -0.03112
 36 Pd    0.17700   -0.03729    0.04797
 37 Pd    0.01391   -0.13901   -0.12371
 38 Au    0.07068   -0.07523   -0.19469
 39 Pd   -0.09027   -0.07501   -0.12278
 40 Pd   -0.01413   -0.07807    0.05650
 41 Pd    0.13498    0.19534    0.09235
 42 Au   -0.28002    0.28394   -0.43441
 43 Pd   -0.00489    0.13409   -0.24182
 44 Pd   -0.13254    0.14151    0.09837
 45 Au    0.02223    0.26995    0.66354
 46 Pd   -0.08820    0.13646   -0.07602
 47 Pd   -0.25124    0.14456    0.08986
 48 Pd   -0.13256   -0.15860   -0.08320
 49 Au    0.09314    0.15047   -0.46139
 50 Au    0.11144   -0.14742   -0.44740
 51 Pd    0.06920    0.10914    0.03920
 52 Pd   -0.01603    0.11635   -0.10534
 53 Pd    0.03666   -0.03554    0.07681
 54 Pd    0.00408    0.05783    0.07466
 55 Pd    0.01385    0.08324    0.37944
 56 Pd   -0.26434   -0.14769   -0.06880
 57 Au   -0.11600    0.20490    0.01791
 58 Au    0.08968   -0.18983   -0.01347
 59 Pd   -0.11403   -0.06048   -0.17936
 60 Au   -0.24098   -0.25507    0.81862
 61 Pd   -0.04139    0.02494    0.09692
 62 Pd   -0.07846    0.05132    0.07154
 63 Pd   -0.07248   -0.06398    0.14341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702575    0.026186   10.009709    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127030    2.447391   10.010650    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541195    0.022284   10.008042    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957237    2.456872   10.014114    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351250    3.270161   12.307302    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958885    0.824329   12.321168    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543680    3.273962   12.320963    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128812    0.827150   12.294517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.570079    1.641719   14.590846    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.939856    4.091115   14.595588    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369678    1.625585   14.612761    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.803742    4.094953   14.628919    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237772    4.919101   16.952891    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816279    2.438655   16.957959    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376484    4.938313   17.012895    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.965220    2.438741   16.998482    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546498    4.902934   10.008565    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.938708    7.369838    9.957501    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376056    4.891808   10.005796    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.797456    7.371511    9.953835    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224854    8.200871   12.339000    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786846    5.741900   12.327082    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370576    8.199682   12.333059    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961194    5.716852   12.321851    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376501    6.562167   14.610071    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.822754    8.976520   14.610798    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234510    6.555889   14.628535    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.634524    9.008956   14.626281    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375620   -0.006645   16.952479    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632003    7.369050   16.939570    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.564010   -0.018191   16.961250    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807913    7.364684   16.958343    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.384943    0.012609   10.011452    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789153    2.456318    9.999411    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855708    0.008921   10.007739    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285437    2.441368    9.996888    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.719972    3.272767   12.321630    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284898    0.805223   12.304462    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.221926    3.268973   12.297363    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.787067    0.811623   12.304554    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213446    1.630441   14.639315    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647121    4.115154   14.642900    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.674270    1.666642   14.590224    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120548    4.109029   14.609483    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.526547    4.928895   16.960335    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.123259    2.484367   17.016852    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693452    4.928390   16.942895    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258383    2.471828   16.959484    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201602    4.898884    9.991680    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.642937    7.387163    9.953861    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.713416    4.900002    9.955260    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127956    7.383031   10.003920    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538197    8.202875   12.306299    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124703    5.730314   12.324514    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052795    8.197023   12.324299    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635007    5.742192   12.354777    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.025953    6.538223   14.626785    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.459552    9.030854   14.635456    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.548768    6.534009   14.632319    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947162    9.004316   14.615729    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.678174   -0.025507   17.032360    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954426    7.374610   16.960190    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856897    0.005132   16.957652    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113788    7.365718   16.964839    ( 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 16:12:55  -195.203116  -1.55
iter:   2 16:16:15  -223.005389  -1.34  -1.84
iter:   3 16:19:35  -188.594380  -1.90  -1.57
iter:   4 16:22:58  -186.018339  -2.47  -2.15
iter:   5 16:26:22  -185.640105  -3.02  -2.40
iter:   6 16:29:45  -185.553032c -3.34  -2.52
iter:   7 16:33:10  -185.433215c -3.60  -2.55
iter:   8 16:36:35  -185.382681c -3.80  -2.71
iter:   9 16:40:02  -185.365289c -3.83  -2.87
iter:  10 16:43:23  -185.359511c -4.37  -3.01
iter:  11 16:46:43  -185.358546c -4.85  -3.10
iter:  12 16:50:03  -185.356192c -5.07  -3.13
iter:  13 16:53:25  -185.355921c -5.05  -3.16
iter:  14 16:56:49  -185.351318c -4.92  -3.23
iter:  15 17:00:14  -185.349989c -5.21  -3.33
iter:  16 17:03:34  -185.350107c -5.58  -3.45
iter:  17 17:06:58  -185.349754c -5.76  -3.48
iter:  18 17:10:21  -185.350403c -5.62  -3.57
iter:  19 17:13:42  -185.350090c -5.58  -3.48
iter:  20 17:17:08  -185.348917c -5.99  -3.66
iter:  21 17:20:31  -185.348743c -6.21  -3.77
iter:  22 17:23:59  -185.348809c -6.35  -3.86
iter:  23 17:27:24  -185.348971c -6.18  -3.92
iter:  24 17:30:47  -185.348707c -6.56  -3.99
iter:  25 17:34:07  -185.349028c -6.69  -4.04c
iter:  26 17:37:28  -185.348814c -6.97  -4.06c
iter:  27 17:40:48  -185.348876c -7.15  -4.14c
iter:  28 17:44:10  -185.349028c -6.99  -4.20c
iter:  29 17:47:39  -185.349117c -7.23  -4.29c
iter:  30 17:50:59  -185.349026c -7.45c -4.33c

Converged after 30 iterations.

Dipole moment: (-27.978501, 0.454823, -0.009297) |e|*Ang

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

Kinetic:       -328.241096
Potential:      +56.643044
External:        +0.000000
XC:             +92.197999
Entropy (-ST):   -3.474674
Local:           -4.211637
--------------------------
Free energy:   -187.086364
Extrapolated:  -185.349026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43825    1.41112
  0   476     -0.42331    1.34722
  0   477     -0.40905    1.28302
  0   478     -0.39075    1.19686

  1   475     -0.36745    1.08280
  1   476     -0.35768    1.03411
  1   477     -0.35106    1.00102
  1   478     -0.32832    0.88781


Fermi level: -0.35086

No gap

Forces in eV/Ang:
  0 Pd   -0.00418    0.02935    0.04206
  1 Pd    0.04436    0.00250    0.02520
  2 Pd    0.04006    0.05089    0.05267
  3 Pd   -0.02121   -0.02051    0.05041
  4 Pd   -0.00002   -0.04998   -0.01633
  5 Pd    0.02306   -0.03705   -0.05628
  6 Pd   -0.04612   -0.00661   -0.07422
  7 Pd    0.03785   -0.00956   -0.03272
  8 Pd   -0.06768    0.00287    0.04199
  9 Pd    0.06694   -0.07249    0.12348
 10 Pd   -0.02307    0.06898    0.00177
 11 Au   -0.07544   -0.01150    0.11025
 12 Pd    0.04887    0.02450    0.01142
 13 Pd    0.01126   -0.02284   -0.00502
 14 Au   -0.01002   -0.00588    0.19677
 15 Au    0.06366    0.02343    0.15583
 16 Pd    0.02920   -0.07515    0.07995
 17 Au    0.02057   -0.01059   -0.17721
 18 Pd   -0.00551   -0.06766    0.04023
 19 Au   -0.02583    0.03452   -0.15513
 20 Pd    0.08889   -0.01836   -0.21257
 21 Pd   -0.00308    0.06901   -0.06434
 22 Pd   -0.03710   -0.01482   -0.19865
 23 Pd   -0.00015    0.04498   -0.13194
 24 Pd    0.00491   -0.08226    0.05250
 25 Au   -0.10593    0.20830    0.22441
 26 Pd    0.01855   -0.07179    0.04656
 27 Pd    0.07257    0.00562    0.01406
 28 Pd    0.00712   -0.05832    0.01765
 29 Pd    0.01346   -0.00343   -0.04926
 30 Pd   -0.01092   -0.03830   -0.03901
 31 Pd    0.06855   -0.02866   -0.00037
 32 Pd    0.00535    0.07505    0.06603
 33 Pd   -0.05241   -0.01649   -0.03251
 34 Pd   -0.03864    0.06408   -0.00046
 35 Pd    0.02568   -0.05676   -0.04272
 36 Pd    0.04351    0.10737   -0.17936
 37 Pd   -0.04329   -0.04903   -0.08630
 38 Au    0.02733   -0.02773   -0.01249
 39 Pd   -0.02346    0.02569   -0.03915
 40 Pd   -0.03820    0.02251   -0.04400
 41 Pd   -0.02261    0.02630    0.02195
 42 Au    0.12931   -0.13931    0.24435
 43 Pd    0.00949   -0.05693    0.04205
 44 Pd   -0.01493    0.02787    0.02665
 45 Au   -0.08017   -0.04831    0.14019
 46 Pd   -0.00818    0.07150   -0.02606
 47 Pd   -0.00650    0.02650    0.01492
 48 Pd    0.00356   -0.01250    0.00500
 49 Au    0.02415    0.00232   -0.15360
 50 Au   -0.02192   -0.01941   -0.15698
 51 Pd   -0.01841    0.01985    0.05897
 52 Pd   -0.00775   -0.03492   -0.04390
 53 Pd   -0.02888    0.02839   -0.09521
 54 Pd   -0.02033   -0.03124   -0.02958
 55 Pd    0.03281    0.03200   -0.12277
 56 Pd    0.06563    0.07451    0.00912
 57 Au   -0.00558   -0.11936    0.05082
 58 Au   -0.07668    0.09549    0.04115
 59 Pd    0.03467    0.03540    0.06947
 60 Au    0.02615    0.04865    0.19114
 61 Pd   -0.05462    0.00972    0.01402
 62 Pd   -0.04620   -0.02682    0.04476
 63 Pd   -0.05100   -0.01223   -0.00814

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702191    0.033397   10.015609    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132576    2.446059   10.014955    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545563    0.031102   10.014774    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954831    2.454670   10.021579    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.347091    3.263979   12.304093    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961323    0.821324   12.316036    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539526    3.272874   12.313942    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133968    0.827440   12.287575    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.567902    1.642569   14.588366    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943800    4.082895   14.602295    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366071    1.630704   14.609612    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797156    4.093657   14.639571    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246481    4.922330   16.954453    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820661    2.433308   16.958629    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375312    4.941461   17.043201    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.972867    2.438195   17.022255    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550587    4.893276   10.018202    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.937671    7.368380    9.932391    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375284    4.881151   10.010883    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.795000    7.374987    9.930425    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235644    8.200507   12.320538    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785053    5.750320   12.322058    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365661    8.199494   12.315090    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961598    5.718794   12.308999    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376877    6.555118   14.611742    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.816043    8.992680   14.630373    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.239563    6.548923   14.632536    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642176    9.009313   14.626559    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376084   -0.013739   16.954622    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633137    7.368206   16.932731    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.566739   -0.025054   16.958927    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.816891    7.360534   16.959556    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.386710    0.022385   10.020110    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782624    2.454444    9.995953    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.850270    0.016973   10.008925    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288401    2.432944    9.991972    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.727295    3.283283   12.303835    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280641    0.797933   12.293560    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.225881    3.264905   12.292968    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783201    0.813086   12.298546    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209267    1.631525   14.635662    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646933    4.120989   14.646643    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.683187    1.656754   14.608583    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121451    4.105276   14.609979    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522889    4.934035   16.964661    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.115318    2.483671   17.041935    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691199    4.937963   16.938987    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.253706    2.476875   16.962460    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.199858    4.895063    9.990871    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.646920    7.389801    9.930613    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.712924    4.895644    9.931885    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.127154    7.386824   10.010646    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537140    8.201116   12.300077    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122299    5.732686   12.315886    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050756    8.194712   12.322429    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638623    5.746830   12.348122    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.028530    6.543579   14.626632    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.457125    9.021770   14.641000    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.542264    6.540864   14.636362    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948932    9.007014   14.620058    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.677038   -0.024539   17.065186    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948114    7.376014   16.963185    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.850866    0.003175   16.963424    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107356    7.363432   16.966282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:56:00  -188.182937  -2.30
iter:   2 17:59:25  -201.818039  -1.81  -2.10
iter:   3 18:02:49  -186.567402  -2.33  -1.76
iter:   4 18:06:14  -185.563971  -3.00  -2.40
iter:   5 18:09:41  -185.446402  -3.66  -2.77
iter:   6 18:13:02  -185.430257c -4.22  -2.96
iter:   7 18:16:24  -185.418895c -4.60  -3.05
iter:   8 18:19:48  -185.415600c -4.80  -3.18
iter:   9 18:23:10  -185.412268c -4.77  -3.29
iter:  10 18:26:31  -185.412258c -5.22  -3.45
iter:  11 18:29:56  -185.412091c -5.63  -3.49
iter:  12 18:33:16  -185.410519c -5.53  -3.53
iter:  13 18:36:39  -185.410903c -5.75  -3.70
iter:  14 18:39:59  -185.410384c -5.95  -3.77
iter:  15 18:43:18  -185.410102c -6.42  -3.93
iter:  16 18:46:43  -185.410051c -6.48  -3.97
iter:  17 18:50:12  -185.410692c -6.40  -3.97
iter:  18 18:53:36  -185.409781c -6.42  -3.92
iter:  19 18:56:58  -185.409840c -6.74  -4.14c
iter:  20 19:00:19  -185.409778c -7.06  -4.30c
iter:  21 19:03:42  -185.409763c -7.26  -4.31c
iter:  22 19:07:16  -185.409817c -7.16  -4.43c
iter:  23 19:10:26  -185.410021c -7.07  -4.50c
iter:  24 19:13:36  -185.409846c -7.62c -4.41c

Converged after 24 iterations.

Dipole moment: (-28.758981, -0.601435, -0.012141) |e|*Ang

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

Kinetic:       -332.258679
Potential:      +59.851118
External:        +0.000000
XC:             +93.019687
Entropy (-ST):   -3.472744
Local:           -4.285600
--------------------------
Free energy:   -187.146218
Extrapolated:  -185.409846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44078    1.40132
  0   476     -0.42775    1.34528
  0   477     -0.41219    1.27504
  0   478     -0.39619    1.19956

  1   475     -0.37169    1.07961
  1   476     -0.36160    1.02934
  1   477     -0.35580    1.00036
  1   478     -0.33276    0.88562


Fermi level: -0.35573

No gap

Forces in eV/Ang:
  0 Pd    0.00897   -0.02877   -0.03084
  1 Pd    0.01174    0.01512   -0.06277
  2 Pd    0.02674   -0.02304   -0.03046
  3 Pd   -0.00863   -0.01341   -0.03133
  4 Pd    0.05656    0.01363    0.05128
  5 Pd    0.00412   -0.03297    0.02509
  6 Pd   -0.00620    0.01317    0.03166
  7 Pd   -0.02567   -0.03877    0.09414
  8 Pd   -0.04350    0.01980    0.12414
  9 Pd    0.02316    0.01053    0.13733
 10 Pd   -0.01092    0.01618    0.05495
 11 Au   -0.04239    0.01262    0.04302
 12 Pd   -0.02648   -0.00555    0.04600
 13 Pd   -0.02456    0.01277    0.00724
 14 Au    0.00529   -0.02246    0.11232
 15 Au   -0.00797    0.01655    0.07200
 16 Pd   -0.00107   -0.01347    0.00313
 17 Au    0.01317   -0.00000   -0.12815
 18 Pd    0.01672   -0.00345   -0.00455
 19 Au   -0.00150    0.01477   -0.10427
 20 Pd   -0.03139   -0.02115   -0.07275
 21 Pd    0.03080    0.02005   -0.04170
 22 Pd    0.03783   -0.02300   -0.08082
 23 Pd   -0.01514    0.05594   -0.02324
 24 Pd   -0.00707   -0.02686    0.05333
 25 Au   -0.05141    0.01987    0.01699
 26 Pd   -0.06065    0.03490   -0.04368
 27 Pd   -0.03056    0.01621   -0.02818
 28 Pd   -0.00301   -0.01245    0.02722
 29 Pd    0.01363    0.01525    0.00813
 30 Pd   -0.02015    0.03865   -0.00777
 31 Pd    0.00371   -0.01297    0.00571
 32 Pd   -0.01563    0.00968   -0.00591
 33 Pd   -0.00869    0.01365   -0.04946
 34 Pd   -0.01704    0.00851   -0.04834
 35 Pd    0.00554    0.00576   -0.06032
 36 Pd   -0.03082    0.01404   -0.01948
 37 Pd    0.01908    0.02737    0.06253
 38 Au   -0.00052    0.03417    0.04408
 39 Pd    0.00393    0.00158    0.05913
 40 Pd    0.00833    0.00081   -0.05077
 41 Pd    0.00127   -0.07115   -0.06666
 42 Au    0.03233   -0.02215    0.09492
 43 Pd    0.00878   -0.06087    0.05267
 44 Pd    0.00423   -0.02952    0.01218
 45 Au   -0.00571   -0.03505    0.07135
 46 Pd    0.02761    0.01351    0.00394
 47 Pd    0.02162   -0.00945    0.00864
 48 Pd    0.01845    0.01752    0.00436
 49 Au    0.00352   -0.01690   -0.10969
 50 Au   -0.02783    0.02243   -0.12165
 51 Pd   -0.01842   -0.00705    0.00857
 52 Pd    0.00759   -0.03996   -0.00686
 53 Pd   -0.02129    0.02106   -0.05602
 54 Pd   -0.00355   -0.02636   -0.04402
 55 Pd    0.01269   -0.00117   -0.15810
 56 Pd    0.06999    0.02286   -0.03713
 57 Au    0.03819   -0.00345   -0.01805
 58 Au    0.00901   -0.00411   -0.03079
 59 Pd    0.04824    0.02538    0.06455
 60 Au    0.01257    0.02985    0.13372
 61 Pd   -0.01278    0.01237    0.00633
 62 Pd   -0.00932   -0.01928    0.02531
 63 Pd   -0.02267   -0.00242    0.03724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703301    0.034275   10.014483    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136969    2.446899   10.008777    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551225    0.033180   10.013934    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952522    2.451840   10.021356    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351375    3.262826   12.309210    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962944    0.815835   12.317676    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537188    3.274071   12.315688    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133113    0.822729   12.296187    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.563067    1.645931   14.601587    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947364    4.080583   14.621556    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362491    1.634218   14.614464    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.789019    4.094822   14.649712    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.248078    4.923224   16.961688    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.820512    2.431512   16.960447    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375497    4.941325   17.076016    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.975446    2.438955   17.045684    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552632    4.886498   10.023302    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.937665    7.367604    9.900966    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377197    4.874563   10.012801    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.793854    7.378464    9.902782    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236521    8.198087   12.304199    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787934    5.757227   12.314858    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368383    8.196807   12.297415    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959844    5.726200   12.300705    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375991    6.549057   14.618206    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.807941    8.999858   14.639365    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234630    6.551055   14.627773    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641205    9.011622   14.622229    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375739   -0.018929   16.959455    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635398    7.369758   16.930211    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.566792   -0.023846   16.957627    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.822022    7.356455   16.961416    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385815    0.028741   10.023741    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.778174    2.455481    9.987566    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.844968    0.022179   10.003238    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290557    2.429068    9.981280    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.727337    3.289402   12.293969    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281604    0.797695   12.296806    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.227974    3.267420   12.295881    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781483    0.813391   12.303386    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208569    1.631542   14.627453    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647984    4.114915   14.639587    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.689465    1.651513   14.626463    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123020    4.096166   14.615815    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521002    4.933087   16.968873    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.111336    2.480403   17.067123    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693473    4.944840   16.937354    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.252973    2.478705   16.965552    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200757    4.894775    9.990550    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.649746    7.389622    9.902286    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.709628    4.895892    9.901936    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124739    7.388210   10.014949    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537638    8.195632   12.295757    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118581    5.736367   12.304994    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049432    8.190477   12.316038    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.642011    5.749208   12.325981    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.037496    6.547974   14.620910    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.460604    9.018913   14.640947    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.541414    6.541836   14.633682    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955591    9.011258   14.629605    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.676608   -0.021776   17.103418    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943384    7.378504   16.966013    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.846475    0.000029   16.969885    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100977    7.361682   16.973091    ( 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 19:18:11  -186.416433  -2.45
iter:   2 19:21:18  -187.853510  -2.48  -2.30
iter:   3 19:24:27  -186.390057  -2.78  -2.17
iter:   4 19:27:36  -185.481704  -3.69  -2.37
iter:   5 19:30:48  -185.463995  -4.24  -3.00
iter:   6 19:34:01  -185.456769c -4.42  -3.09
iter:   7 19:37:12  -185.452174c -4.70  -3.19
iter:   8 19:40:21  -185.448973c -4.92  -3.33
iter:   9 19:43:32  -185.448785c -5.45  -3.47
iter:  10 19:46:43  -185.450490c -5.65  -3.49
iter:  11 19:49:53  -185.447913c -5.42  -3.46
iter:  12 19:53:02  -185.447703c -5.82  -3.76
iter:  13 19:56:11  -185.447461c -6.04  -3.85
iter:  14 19:59:22  -185.447312c -6.22  -3.97
iter:  15 20:02:34  -185.447109c -6.45  -4.12c
iter:  16 20:05:42  -185.447607c -6.48  -4.07c
iter:  17 20:08:51  -185.446989c -6.60  -4.04c
iter:  18 20:12:01  -185.447010c -7.03  -4.38c
iter:  19 20:15:13  -185.446980c -7.43c -4.48c

Converged after 19 iterations.

Dipole moment: (-30.314524, -1.174038, -0.012994) |e|*Ang

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

Kinetic:       -339.776298
Potential:      +66.082184
External:        +0.000000
XC:             +94.269707
Entropy (-ST):   -3.464786
Local:           -4.290180
--------------------------
Free energy:   -187.179373
Extrapolated:  -185.446980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44530    1.39708
  0   476     -0.43339    1.34580
  0   477     -0.41599    1.26704
  0   478     -0.40370    1.20906

  1   475     -0.37612    1.07416
  1   476     -0.36566    1.02201
  1   477     -0.36066    0.99702
  1   478     -0.33811    0.88477


Fermi level: -0.36126

No gap

Forces in eV/Ang:
  0 Pd    0.00746   -0.01684   -0.03265
  1 Pd   -0.01858   -0.00419   -0.03375
  2 Pd   -0.01005   -0.03317   -0.03943
  3 Pd    0.00967    0.00580   -0.01993
  4 Pd    0.01591    0.04346    0.05275
  5 Pd   -0.03339    0.02615    0.06271
  6 Pd    0.03754   -0.00428    0.08479
  7 Pd   -0.02255    0.01070    0.05695
  8 Pd    0.01343    0.01876    0.08804
  9 Pd   -0.01532    0.04947    0.05865
 10 Pd   -0.00945   -0.03273    0.07274
 11 Au    0.02576    0.04000    0.01391
 12 Pd   -0.02081   -0.01511    0.00074
 13 Pd   -0.01327    0.00542    0.00884
 14 Au    0.00492   -0.00351    0.04883
 15 Au   -0.02661   -0.00173    0.02950
 16 Pd   -0.01531    0.02545   -0.03843
 17 Au   -0.00990    0.00393   -0.04836
 18 Pd    0.01115    0.03142   -0.01753
 19 Au    0.01537   -0.01370   -0.05579
 20 Pd   -0.05887   -0.01558    0.00086
 21 Pd    0.00826   -0.01308   -0.00471
 22 Pd    0.01879   -0.02838    0.01071
 23 Pd    0.01121    0.01310    0.03854
 24 Pd   -0.01605    0.01669    0.01837
 25 Au   -0.01004   -0.08441   -0.04808
 26 Pd    0.00188    0.01926   -0.06793
 27 Pd   -0.04894   -0.00729   -0.03256
 28 Pd   -0.00590    0.02226    0.00223
 29 Pd   -0.01045    0.00709   -0.00513
 30 Pd   -0.01597    0.03440    0.01787
 31 Pd   -0.03339    0.01582    0.00463
 32 Pd   -0.00733   -0.02766   -0.03458
 33 Pd    0.03178    0.01863   -0.00467
 34 Pd    0.01134   -0.02001   -0.01340
 35 Pd   -0.01587    0.02867   -0.01319
 36 Pd   -0.01904   -0.04181    0.02615
 37 Pd    0.03251    0.03258    0.05170
 38 Au   -0.02616    0.02430   -0.00928
 39 Pd    0.02697   -0.00183    0.03080
 40 Pd    0.01915   -0.00366    0.02079
 41 Pd   -0.00744    0.00679   -0.04515
 42 Au   -0.02664    0.03515    0.01901
 43 Pd   -0.00175   -0.00043    0.01702
 44 Pd    0.01186   -0.02296    0.00742
 45 Au    0.01922    0.00285    0.04296
 46 Pd    0.00496   -0.03731   -0.01254
 47 Pd    0.00452   -0.01251   -0.00075
 48 Pd    0.00435    0.01100   -0.02150
 49 Au   -0.01687    0.00389   -0.06314
 50 Au    0.00668    0.00159   -0.06653
 51 Pd    0.00788   -0.00735   -0.04940
 52 Pd    0.05788    0.01491   -0.01060
 53 Pd   -0.01076   -0.04611   -0.00266
 54 Pd   -0.01383    0.00615   -0.02674
 55 Pd    0.00256   -0.00481   -0.06270
 56 Pd   -0.02517   -0.04432   -0.05212
 57 Au    0.02168    0.03606   -0.01377
 58 Au    0.03553   -0.04437   -0.01989
 59 Pd    0.02835   -0.01547    0.02858
 60 Au    0.00100   -0.01425    0.06863
 61 Pd    0.01319   -0.00369   -0.00187
 62 Pd    0.01190    0.00831   -0.00208
 63 Pd    0.02460    0.00468    0.01965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704441    0.033848   10.011390    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137006    2.446325   10.003883    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552440    0.031381   10.010273    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952604    2.451327   10.020557    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353765    3.266698   12.316709    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959547    0.817098   12.324887    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540395    3.273502   12.325337    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131256    0.823012   12.304200    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.562552    1.649411   14.616526    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947636    4.084361   14.636555    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.359478    1.632374   14.624813    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.788522    4.100093   14.657137    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.247784    4.922269   16.963874    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819607    2.430604   16.962112    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375872    4.941308   17.097893    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.974591    2.439084   17.061145    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552126    4.885732   10.021991    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.936399    7.367566    9.880629    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378933    4.874557   10.012276    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.794907    7.378460    9.882889    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231802    8.195151   12.294710    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789354    5.759390   12.310897    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370218    8.192165   12.289194    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961013    5.730556   12.300098    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373758    6.547658   14.623094    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.802257    8.995555   14.641156    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234859    6.552037   14.618821    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.636640    9.011308   14.617075    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375035   -0.019099   16.961464    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634882    7.370877   16.927137    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.565013   -0.020625   16.958845    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.821141    7.356556   16.962679    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385002    0.029132   10.022266    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.779624    2.457692    9.983997    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.843837    0.022894   10.000328    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289759    2.429845    9.975652    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.726611    3.288358   12.289890    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284916    0.800133   12.301529    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.225975    3.270210   12.294380    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783739    0.813784   12.307105    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209779    1.631517   14.627169    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646924    4.115771   14.632821    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.690475    1.651593   14.639339    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123422    4.092652   14.620042    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521329    4.931030   16.971931    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.110625    2.479326   17.084842    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694167    4.943977   16.934287    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.252503    2.478661   16.966872    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.201282    4.895358    9.987506    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.649132    7.390598    9.881296    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.709411    4.895157    9.880053    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124876    7.388455   10.011214    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545242    8.195633   12.291705    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115504    5.731791   12.299446    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046663    8.189538   12.310284    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644173    5.750318   12.309790    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.037437    6.544886   14.612674    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.463821    9.020049   14.640679    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.543913    6.538467   14.631602    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961667    9.011066   14.637251    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.676756   -0.022293   17.129583    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942287    7.378950   16.967115    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.845433   -0.000252   16.972660    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.101052    7.361353   16.977460    ( 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 20:19:57  -185.876543  -2.75
iter:   2 20:23:17  -186.162481  -2.96  -2.49
iter:   3 20:26:40  -185.953721c -3.21  -2.45
iter:   4 20:30:02  -185.480887  -3.96  -2.45
iter:   5 20:33:24  -185.474199  -4.69  -3.14
iter:   6 20:36:46  -185.468638c -4.79  -3.26
iter:   7 20:40:07  -185.466544c -4.96  -3.38
iter:   8 20:43:25  -185.466116c -5.58  -3.55
iter:   9 20:46:42  -185.465697c -5.80  -3.60
iter:  10 20:49:58  -185.470368c -5.54  -3.69
iter:  11 20:53:10  -185.465816c -5.67  -3.47
iter:  12 20:56:30  -185.465407c -6.42  -3.96
iter:  13 20:59:54  -185.465572c -6.70  -4.02c
iter:  14 21:03:19  -185.465303c -6.69  -4.05c
iter:  15 21:06:41  -185.465169c -6.77  -4.16c
iter:  16 21:10:02  -185.465347c -6.90  -4.24c
iter:  17 21:13:21  -185.465098c -7.15  -4.14c
iter:  18 21:16:43  -185.465043c -7.16  -4.35c
iter:  19 21:20:02  -185.465150c -7.31  -4.48c
iter:  20 21:23:21  -185.465069c -7.23  -4.51c
iter:  21 21:26:39  -185.465084c -7.83c -4.71c

Converged after 21 iterations.

Dipole moment: (-30.636427, -1.243587, -0.012053) |e|*Ang

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

Kinetic:       -344.214272
Potential:      +69.729906
External:        +0.000000
XC:             +95.073058
Entropy (-ST):   -3.458432
Local:           -4.324560
--------------------------
Free energy:   -187.194300
Extrapolated:  -185.465084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44767    1.39726
  0   476     -0.43626    1.34817
  0   477     -0.41698    1.26079
  0   478     -0.40726    1.21496

  1   475     -0.37796    1.07172
  1   476     -0.36739    1.01900
  1   477     -0.36238    0.99392
  1   478     -0.34034    0.88429


Fermi level: -0.36359

No gap

Forces in eV/Ang:
  0 Pd    0.00222   -0.01529   -0.01253
  1 Pd   -0.01249   -0.00510    0.01159
  2 Pd   -0.01984   -0.01908   -0.00991
  3 Pd    0.01543    0.00880    0.02890
  4 Pd   -0.00197    0.02622    0.04222
  5 Pd   -0.01983    0.02933    0.02936
  6 Pd    0.03083    0.00120    0.04746
  7 Pd   -0.00928    0.01517    0.02651
  8 Pd    0.00204   -0.00283    0.06787
  9 Pd    0.00632    0.02353    0.03585
 10 Pd    0.00459   -0.00611    0.04824
 11 Au    0.01798    0.01104    0.00001
 12 Pd   -0.01681   -0.00049   -0.01972
 13 Pd   -0.01503    0.01056    0.01353
 14 Au    0.00806   -0.00432    0.00917
 15 Au   -0.01758    0.00466    0.02343
 16 Pd   -0.01292    0.02197   -0.01863
 17 Au    0.00329    0.00169    0.00313
 18 Pd   -0.00151    0.03939   -0.00790
 19 Au    0.00034   -0.01878   -0.02372
 20 Pd   -0.04293   -0.00107   -0.00767
 21 Pd   -0.00169   -0.01663   -0.00436
 22 Pd    0.01292   -0.00906    0.01350
 23 Pd    0.00544   -0.01118    0.01799
 24 Pd    0.00325    0.01008    0.00655
 25 Au    0.01820   -0.05262   -0.04490
 26 Pd    0.00797    0.01342   -0.04377
 27 Pd   -0.03184   -0.01524   -0.01274
 28 Pd   -0.01083    0.01397   -0.01088
 29 Pd   -0.00875    0.00087   -0.03511
 30 Pd   -0.01737    0.01573    0.01694
 31 Pd   -0.02957    0.01046   -0.00131
 32 Pd   -0.00658   -0.02077   -0.00668
 33 Pd    0.01968    0.00329    0.02635
 34 Pd    0.02440   -0.01826    0.01049
 35 Pd   -0.01189    0.02410    0.00756
 36 Pd   -0.00998   -0.03870    0.02324
 37 Pd    0.03268    0.02232    0.02828
 38 Au   -0.01923    0.01217   -0.00906
 39 Pd    0.00272   -0.00143    0.00454
 40 Pd    0.01128    0.01456    0.03109
 41 Pd   -0.00551    0.00656   -0.03148
 42 Au   -0.01888    0.03114   -0.00265
 43 Pd   -0.01141    0.00869    0.01013
 44 Pd    0.00941   -0.01347    0.01979
 45 Au    0.01272    0.00840    0.02463
 46 Pd   -0.00327   -0.03499   -0.02356
 47 Pd    0.00627   -0.01370    0.00267
 48 Pd    0.01020    0.01774   -0.04255
 49 Au   -0.00656   -0.00083   -0.02672
 50 Au    0.01193    0.00167   -0.02148
 51 Pd    0.00203   -0.01281   -0.04401
 52 Pd    0.02594    0.01020   -0.00690
 53 Pd    0.00829   -0.03150   -0.00753
 54 Pd    0.00411    0.01518   -0.02822
 55 Pd   -0.00213   -0.00767   -0.05275
 56 Pd   -0.01443   -0.02075   -0.03505
 57 Au    0.00104   -0.00682   -0.01662
 58 Au   -0.01106   -0.00952   -0.01157
 59 Pd    0.00348   -0.01463    0.00778
 60 Au    0.00009   -0.01312    0.01652
 61 Pd    0.01624   -0.00947    0.00831
 62 Pd    0.02109    0.01037   -0.00526
 63 Pd    0.02248    0.00284   -0.02665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705411    0.031572   10.008365    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136114    2.445307   10.003423    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550843    0.028339   10.007676    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954732    2.451961   10.026163    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354984    3.272068   12.327879    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955137    0.821538   12.332550    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546218    3.273518   12.337000    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129311    0.825060   12.312980    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560993    1.650916   14.637467    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950413    4.088696   14.653956    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358128    1.632058   14.638530    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.789206    4.104309   14.663489    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245703    4.922292   16.962468    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816732    2.431454   16.965414    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377330    4.940452   17.116666    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.972477    2.440424   17.077739    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550362    4.887170   10.020098    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.936739    7.367572    9.865244    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379581    4.879556   10.011559    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.794854    7.376139    9.863775    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223687    8.193082   12.283638    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789991    5.759419   12.306414    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373066    8.187955   12.282477    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.962254    5.732147   12.299796    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373330    6.546717   14.628059    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.800274    8.988611   14.638744    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.236044    6.553978   14.607264    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630041    9.008857   14.612213    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372868   -0.018335   16.961333    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633620    7.371665   16.918404    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.561015   -0.016916   16.961596    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.817310    7.357440   16.963246    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383456    0.027688   10.022011    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782300    2.459105    9.985492    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846342    0.021700   10.000177    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288004    2.433010    9.972434    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.725255    3.283570   12.288042    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291597    0.804316   12.307627    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.222419    3.273461   12.292277    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.784578    0.814145   12.309520    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211595    1.634454   14.630776    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645278    4.116950   14.623711    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.690448    1.654253   14.650731    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121928    4.090554   14.625104    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522633    4.928087   16.977787    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.110753    2.479173   17.102637    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694045    4.939473   16.928114    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.253177    2.476898   16.968587    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203483    4.898505    9.978639    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.648480    7.390908    9.861105    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.710661    4.894835    9.860139    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124684    7.386804   10.003299    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.553090    8.196166   12.287419    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114689    5.725150   12.292714    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045690    8.190768   12.301445    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.645718    5.750282   12.288490    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.037068    6.541630   14.602239    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.465757    9.017041   14.638422    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.541682    6.536963   14.628947    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966354    9.009513   14.644324    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.677167   -0.023731   17.152183    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943179    7.377952   16.969691    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.847390    0.000625   16.974525    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103396    7.361274   16.975407    ( 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 21:31:23  -185.926464  -2.63
iter:   2 21:34:37  -186.785386  -2.87  -2.49
iter:   3 21:37:57  -185.831713  -3.10  -2.30
iter:   4 21:41:23  -185.492944  -4.00  -2.53
iter:   5 21:44:45  -185.485813c -4.53  -3.11
iter:   6 21:48:06  -185.478867c -4.74  -3.21
iter:   7 21:51:26  -185.476201c -4.77  -3.33
iter:   8 21:54:49  -185.475842c -5.45  -3.50
iter:   9 21:58:15  -185.475207c -5.60  -3.55
iter:  10 22:01:42  -185.479653c -5.48  -3.70
iter:  11 22:05:09  -185.475301c -5.70  -3.50
iter:  12 22:08:36  -185.475324c -6.37  -3.93
iter:  13 22:12:01  -185.475158c -6.54  -4.00c
iter:  14 22:15:26  -185.474889c -6.22  -4.09c
iter:  15 22:18:50  -185.474862c -6.70  -4.31c
iter:  16 22:22:14  -185.474896c -6.91  -4.46c
iter:  17 22:25:38  -185.474724c -7.24  -4.45c
iter:  18 22:29:02  -185.474795c -7.53c -4.48c

Converged after 18 iterations.

Dipole moment: (-30.568259, -1.083402, -0.011031) |e|*Ang

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

Kinetic:       -348.159747
Potential:      +72.974562
External:        +0.000000
XC:             +95.749366
Entropy (-ST):   -3.452795
Local:           -4.312579
--------------------------
Free energy:   -187.201192
Extrapolated:  -185.474795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45150    1.39981
  0   476     -0.44030    1.35174
  0   477     -0.41926    1.25638
  0   478     -0.41195    1.22189

  1   475     -0.38095    1.07052
  1   476     -0.37080    1.01990
  1   477     -0.36497    0.99074
  1   478     -0.34390    0.88591


Fermi level: -0.36682

No gap

Forces in eV/Ang:
  0 Pd   -0.00179    0.00471    0.01061
  1 Pd    0.00470   -0.00340    0.04080
  2 Pd   -0.01786    0.01070    0.01270
  3 Pd    0.01085    0.01281    0.04426
  4 Pd   -0.01018   -0.00141    0.01467
  5 Pd   -0.00183    0.01132    0.01477
  6 Pd    0.00141    0.00417    0.01957
  7 Pd    0.01881    0.01552   -0.00204
  8 Pd    0.00540   -0.00798    0.00380
  9 Pd   -0.00263    0.00126   -0.00574
 10 Pd    0.00851   -0.00658   -0.00472
 11 Au    0.01197   -0.00406   -0.01584
 12 Pd    0.00589    0.01079   -0.02533
 13 Pd    0.00144    0.00415    0.02507
 14 Au    0.00692    0.00298   -0.01535
 15 Au   -0.00122   -0.00042    0.02212
 16 Pd    0.00242   -0.00009   -0.00497
 17 Au   -0.00211   -0.00068    0.03754
 18 Pd   -0.00785    0.00483   -0.00042
 19 Au   -0.00386   -0.01114    0.00325
 20 Pd    0.01022    0.01176   -0.00784
 21 Pd   -0.00885   -0.01609    0.00011
 22 Pd   -0.00743    0.00870    0.02080
 23 Pd   -0.00473   -0.02069    0.01961
 24 Pd   -0.00173   -0.00179   -0.01584
 25 Au    0.01483    0.00623   -0.01940
 26 Pd    0.01315   -0.01503   -0.01954
 27 Pd    0.01429   -0.00075   -0.01136
 28 Pd   -0.00504   -0.00358   -0.01585
 29 Pd   -0.00376   -0.00939   -0.03430
 30 Pd   -0.00746   -0.01978    0.01740
 31 Pd   -0.00413    0.00363   -0.00632
 32 Pd    0.00088   -0.00116    0.00195
 33 Pd   -0.00498   -0.00205    0.03259
 34 Pd    0.01967   -0.00638    0.02431
 35 Pd   -0.00226    0.00328    0.01980
 36 Pd    0.00767   -0.00196    0.01513
 37 Pd   -0.00184   -0.00095    0.00347
 38 Au   -0.00562   -0.00401   -0.00564
 39 Pd   -0.00850    0.00463    0.00619
 40 Pd   -0.01144   -0.00176    0.01352
 41 Pd   -0.00544    0.01712   -0.01178
 42 Au    0.00039   -0.00468   -0.01012
 43 Pd    0.00296    0.01735   -0.00959
 44 Pd   -0.00207    0.01670    0.01533
 45 Au   -0.00267    0.01000    0.01170
 46 Pd   -0.01453   -0.00662   -0.01695
 47 Pd   -0.00601    0.00417    0.01324
 48 Pd   -0.00316   -0.00233   -0.04404
 49 Au    0.00202    0.00752    0.00273
 50 Au    0.01628   -0.01075    0.01468
 51 Pd    0.00809   -0.00410   -0.02391
 52 Pd   -0.00749    0.00436   -0.00094
 53 Pd    0.01274   -0.00680    0.00085
 54 Pd    0.00162    0.00840   -0.00857
 55 Pd    0.00163   -0.00134   -0.00306
 56 Pd   -0.02135   -0.00491   -0.02955
 57 Au   -0.02118    0.01440   -0.02003
 58 Au   -0.00062   -0.01166   -0.00547
 59 Pd   -0.01499   -0.00255   -0.01886
 60 Au    0.00231   -0.00956   -0.03204
 61 Pd    0.00366   -0.01625    0.00420
 62 Pd    0.00417    0.00553   -0.01138
 63 Pd    0.00422   -0.00409   -0.03504

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    76.175    76.175   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    327.441   327.441   1.1% |
Hamiltonian:                                70.259     0.153   0.0% |
 Atomic:                                     6.381     4.154   0.0% |
  XC Correction:                             2.227     2.227   0.0% |
 Calculate atomic Hamiltonians:             22.620    22.620   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.096     0.096   0.0% |
 XC 3D grid:                                41.005    41.005   0.1% |
LCAO initialization:                       298.951     0.418   0.0% |
 LCAO eigensolver:                          11.198     0.003   0.0% |
  Calculate projections:                     0.168     0.168   0.0% |
  DenseAtomicCorrection:                     0.160     0.160   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           1.234     1.234   0.0% |
  Potential matrix:                          9.550     9.550   0.0% |
  Sum over cells:                            0.068     0.068   0.0% |
 LCAO to grid:                             284.386   284.386   0.9% |
 Set positions (LCAO WFS):                   2.949     0.684   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.614     1.614   0.0% |
  ST tci:                                    0.515     0.515   0.0% |
  mktci:                                     0.132     0.132   0.0% |
PWDescriptor:                                0.757     0.757   0.0% |
Redistribute:                                0.086     0.086   0.0% |
SCF-cycle:                               29997.066  1032.395   3.3% ||
 Davidson:                               26176.397  5700.366  18.4% |------|
  Apply H:                                1811.813  1777.610   5.7% |-|
   HMM T:                                   34.203    34.203   0.1% |
  Subspace diag:                          4082.365     0.052   0.0% |
   calc_h_matrix:                         2662.840   815.261   2.6% ||
    Apply H:                              1847.579  1812.334   5.9% |-|
     HMM T:                                 35.245    35.245   0.1% |
   diagonalize:                             96.930    96.930   0.3% |
   rotate_psi:                            1322.542  1322.542   4.3% |-|
  calc. matrices:                         8942.248  5279.117  17.1% |------|
   Apply H:                               3663.130  3594.590  11.6% |----|
    HMM T:                                  68.541    68.541   0.2% |
  diagonalize:                            2787.018  2787.018   9.0% |---|
  rotate_psi:                             2852.588  2852.588   9.2% |---|
 Density:                                 1781.782     0.011   0.0% |
  Atomic density matrices:                   3.801     3.801   0.0% |
  Mix:                                     692.669   692.669   2.2% ||
  Multipole moments:                         0.238     0.238   0.0% |
  Pseudo density:                         1085.063  1085.054   3.5% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              906.178     4.077   0.0% |
  Atomic:                                  117.820    67.358   0.2% |
   XC Correction:                           50.462    50.462   0.2% |
  Calculate atomic Hamiltonians:           605.194   605.194   2.0% ||
  Communicate:                               0.588     0.588   0.0% |
  Poisson:                                   2.447     2.447   0.0% |
  XC 3D grid:                              176.053   176.053   0.6% |
 Orthonormalize:                           100.314     0.004   0.0% |
  calc_s_matrix:                            16.618    16.618   0.1% |
  inverse-cholesky:                          1.136     1.136   0.0% |
  projections:                              54.783    54.783   0.2% |
  rotate_psi_s:                             27.774    27.774   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     146.470   146.470   0.5% |
-------------------------------------------------------------------
Total:                                             30917.207 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 22:29:56 2023
