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

User:   lacmarco@node035.cluster
Date:   Mon Mar 27 15:53:04 2023
Arch:   x86_64
Pid:    85195
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.05 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd    APd    PPd    Au     Au       
                                                            
            Pd     Pd    PPd    APd    Pd     Au            
       Pd     Au    PAu    PAu    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    PAu    PPd    PPd    Pd                
                                                            
                Au    PAu    PAu    PPd    Pd               
           Pd    PAu    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 Au     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 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 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 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     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 15:59:58  -237.658576
iter:   2 16:02:51  -222.492533  -1.34  -1.21
iter:   3 16:05:49  -256.760722  -1.18  -1.26
iter:   4 16:08:47  -204.506032  -1.11  -1.21
iter:   5 16:11:45  -197.408083  -0.86  -1.44
iter:   6 16:14:44  -188.255561  -1.81  -1.74
iter:   7 16:17:41  -187.344901  -2.42  -1.79
iter:   8 16:20:42  -185.610448  -2.11  -1.85
iter:   9 16:23:45  -186.238361  -2.45  -1.95
iter:  10 16:26:53  -184.488067  -2.52  -1.97
iter:  11 16:29:59  -184.413305  -3.12  -2.12
iter:  12 16:33:00  -184.307542c -2.99  -2.16
iter:  13 16:36:00  -184.216038c -3.27  -2.26
iter:  14 16:39:05  -184.160065c -3.30  -2.33
iter:  15 16:42:00  -184.107517c -3.38  -2.42
iter:  16 16:44:44  -183.913796c -3.43  -2.46
iter:  17 16:47:44  -183.898414c -3.53  -2.65
iter:  18 16:50:45  -183.851606c -4.16  -2.83
iter:  19 16:53:39  -183.839992c -4.43  -2.93
iter:  20 16:56:38  -183.837504c -4.51  -3.07
iter:  21 16:59:31  -183.835974c -4.93  -3.13
iter:  22 17:02:23  -183.830850c -5.02  -3.20
iter:  23 17:04:48  -183.831573c -5.03  -3.29
iter:  24 17:07:03  -183.831928c -5.24  -3.38
iter:  25 17:09:20  -183.830840c -5.37  -3.38
iter:  26 17:11:36  -183.831046c -5.73  -3.51
iter:  27 17:13:40  -183.833281c -5.78  -3.57
iter:  28 17:16:51  -183.831167c -6.16  -3.50
iter:  29 17:19:52  -183.831692c -6.23  -3.64
iter:  30 17:22:54  -183.831806c -5.94  -3.71
iter:  31 17:26:13  -183.832195c -6.28  -3.81
iter:  32 17:29:11  -183.832103c -6.42  -3.84
iter:  33 17:32:18  -183.832226c -6.32  -3.99
iter:  34 17:35:20  -183.831888c -6.52  -3.98
iter:  35 17:37:52  -183.831723c -6.77  -3.99
iter:  36 17:40:20  -183.831553c -7.05  -4.26c
iter:  37 17:42:52  -183.831473c -7.26  -4.30c
iter:  38 17:45:21  -183.831271c -7.35  -4.39c
iter:  39 17:47:45  -183.831154c -7.27  -4.43c
iter:  40 17:50:10  -183.831008c -7.69c -4.54c

Converged after 40 iterations.

Dipole moment: (-27.979608, 2.342004, -0.021391) |e|*Ang

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

Kinetic:       -293.541006
Potential:      +24.936457
External:        +0.000000
XC:             +91.033292
Entropy (-ST):   -3.487589
Local:           -4.515958
--------------------------
Free energy:   -185.574803
Extrapolated:  -183.831008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45260    1.48050
  0   478     -0.43571    1.41298
  0   479     -0.42607    1.37223
  0   480     -0.40531    1.27959

  1   477     -0.38415    1.17944
  1   478     -0.37958    1.15724
  1   479     -0.33940    0.95766
  1   480     -0.32572    0.88970


Fermi level: -0.34787

No gap

Forces in eV/Ang:
  0 Pd   -0.09019   -0.04909   -0.03875
  1 Pd    0.00205    0.00736   -0.31676
  2 Pd    0.09122   -0.06436   -0.04601
  3 Pd    0.01917   -0.06903   -0.19842
  4 Au    0.24361   -0.02605   -0.03144
  5 Pd    0.22913   -0.24906   -0.26532
  6 Au    0.13185    0.33949   -0.22022
  7 Au   -0.10715   -0.46264   -0.22647
  8 Au   -0.00625    0.32701    0.16730
  9 Pd    0.01442    0.10079    0.24901
 10 Pd    0.21996    0.34820   -0.08103
 11 Pd    0.15401   -0.09917    0.07775
 12 Pd   -0.00407   -0.00261   -0.07778
 13 Pd    0.06614    0.14763   -0.07290
 14 Pd    0.01976   -0.08489    0.01932
 15 Pd    0.09127    0.31474    0.08936
 16 Pd   -0.00062    0.09926   -0.08355
 17 Pd    0.01966   -0.01674    0.09937
 18 Pd    0.02440    0.11255   -0.05282
 19 Pd   -0.00449   -0.05541    0.08090
 20 Pd    0.01238   -0.17962   -0.16780
 21 Pd    0.15757    0.12154   -0.08942
 22 Pd   -0.01803   -0.10965   -0.27997
 23 Pd   -0.08422    0.25352   -0.10892
 24 Au    0.12004   -0.21343   -0.00426
 25 Pd   -0.00109   -0.21744   -0.20915
 26 Pd   -0.09372   -0.18870   -0.09362
 27 Au   -0.23440   -0.20190   -0.45100
 28 Au    0.21604    0.14643    0.85988
 29 Pd   -0.10547   -0.29214    0.24694
 30 Au   -0.13093   -0.09918    0.84687
 31 Pd    0.08322   -0.23249    0.12247
 32 Pd    0.00565   -0.01092    0.08955
 33 Pd    0.08954   -0.02154   -0.04298
 34 Pd    0.01014    0.01113    0.11718
 35 Pd   -0.10713   -0.01331   -0.06272
 36 Au   -0.36620    0.18732   -0.03481
 37 Pd   -0.26184   -0.05974   -0.10728
 38 Pd   -0.00436   -0.01413    0.07720
 39 Pd    0.09711   -0.03848   -0.12047
 40 Pd    0.00026    0.28138   -0.06917
 41 Pd   -0.15109   -0.10154    0.08113
 42 Pd   -0.20758    0.23921    0.08332
 43 Pd   -0.01595    0.12551    0.26931
 44 Pd    0.00014    0.01056   -0.05976
 45 Pd   -0.08479    0.29276    0.06932
 46 Pd   -0.02158   -0.08129    0.01516
 47 Pd   -0.09017    0.16452   -0.08538
 48 Pd   -0.00135    0.00253    0.04536
 49 Pd   -0.01105   -0.01641    0.10689
 50 Pd   -0.02082    0.10615   -0.05048
 51 Pd    0.00275   -0.02203    0.10683
 52 Pd    0.00446   -0.06575   -0.29255
 53 Pd    0.08232    0.25471   -0.11577
 54 Pd    0.00298   -0.00524   -0.41944
 55 Pd   -0.14799    0.08608   -0.10266
 56 Au    0.00181   -0.42816   -0.00106
 57 Au    0.28204    0.12586   -0.23119
 58 Pd   -0.00191   -0.29968   -0.06612
 59 Au   -0.05353    0.11033   -0.21155
 60 Au   -0.08798    0.06989    0.65090
 61 Pd   -0.14296   -0.19054    0.21731
 62 Pd   -0.00428    0.09236    0.22668
 63 Pd    0.15620   -0.19585    0.23431

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693253   -0.004909    9.996125    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121241    2.458108    9.968324    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548923   -0.006436    9.995399    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960482    2.450469    9.980158    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.401690    3.273891   12.313688    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.981478    0.794218   12.290301    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.552986    3.310445   12.294810    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110321    0.772860   12.294185    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539176    1.670949   14.650395    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960007    4.105699   14.658566    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.399325    1.673068   14.625562    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.811495    4.085703   14.641440    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214452    4.914483   16.942720    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802707    2.472135   16.943208    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379305    4.906255   16.952430    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967692    2.488846   16.959433    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539739    4.924670    9.991645    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960531    7.370442   10.009937    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379769    4.925999    9.994718    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795645    7.366576   10.008090    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216096    8.173278   12.300052    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.811851    5.746022   12.307891    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375527    8.180276   12.288835    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950143    5.759220   12.305941    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.389334    6.531649   14.633239    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795985    8.988621   14.612750    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205486    6.534122   14.624303    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.610182    8.990174   14.588565    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.398934    0.014643   17.036486    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.623076    7.342902   16.975192    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.526708   -0.009918   17.035185    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.804416    7.348867   16.962744    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377894   -0.001092   10.008955    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805047    2.455218    9.995702    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865757    0.001113   10.011718    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.272795    2.456041    9.993728    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.665652    3.295228   12.313352    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.257324    0.813150   12.306104    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214422    3.275083   12.324552    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805805    0.815276   12.304785    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214884    1.666386   14.626748    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.618514    4.085466   14.641778    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.681514    1.662169   14.641997    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119441    4.108171   14.660596    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539815    4.915800   16.944521    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.112557    2.486648   16.957429    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700114    4.906615   16.952014    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274491    2.473824   16.941959    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214723    4.914997   10.004536    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632518    7.370475   10.010689    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700190    4.925359    9.994952    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121311    7.369913   10.010683    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540246    8.184665   12.287577    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129268    5.759339   12.305256    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052685    8.190716   12.274889    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.618823    5.742476   12.306567    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052568    6.510176   14.633559    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.499356    9.022950   14.610546    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539610    6.523024   14.627053    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.953212    9.021398   14.612510    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.693473    0.006989   17.015587    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944269    7.353062   16.972229    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864315    0.009236   16.973166    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136656    7.352532   16.973929    ( 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 17:53:34  -203.697681  -1.32
iter:   2 17:56:00  -261.702028  -1.06  -1.69
iter:   3 17:58:18  -190.260283  -1.70  -1.39
iter:   4 18:00:21  -185.621846  -2.14  -2.03
iter:   5 18:02:26  -184.959820  -2.90  -2.23
iter:   6 18:04:31  -184.862609  -2.87  -2.32
iter:   7 18:06:43  -184.320362  -3.43  -2.31
iter:   8 18:09:57  -184.203239  -3.36  -2.59
iter:   9 18:13:04  -184.179876c -3.77  -2.79
iter:  10 18:16:08  -184.173257c -4.28  -2.93
iter:  11 18:19:13  -184.166129c -4.76  -3.00
iter:  12 18:22:08  -184.172408c -4.71  -3.07
iter:  13 18:24:25  -184.165112c -4.63  -3.07
iter:  14 18:26:47  -184.159435c -4.99  -3.15
iter:  15 18:29:13  -184.158282c -5.20  -3.35
iter:  16 18:31:40  -184.157475c -5.39  -3.42
iter:  17 18:33:59  -184.157492c -5.48  -3.51
iter:  18 18:37:33  -184.156777c -5.47  -3.52
iter:  19 18:40:57  -184.156583c -5.81  -3.67
iter:  20 18:44:28  -184.156040c -5.94  -3.63
iter:  21 18:48:01  -184.155975c -6.30  -3.86
iter:  22 18:51:17  -184.156195c -6.10  -3.94
iter:  23 18:54:36  -184.156081c -6.61  -4.03c
iter:  24 18:58:10  -184.156323c -6.78  -4.11c
iter:  25 19:01:25  -184.156214c -7.02  -4.13c
iter:  26 19:03:58  -184.156405c -7.15  -4.17c
iter:  27 19:06:24  -184.156468c -7.15  -4.20c
iter:  28 19:08:50  -184.156617c -7.15  -4.33c
iter:  29 19:11:17  -184.156570c -7.32  -4.39c
iter:  30 19:13:39  -184.156689c -7.63c -4.47c

Converged after 30 iterations.

Dipole moment: (-30.831386, 0.122383, -0.035776) |e|*Ang

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

Kinetic:       -309.930878
Potential:      +38.871411
External:        +0.000000
XC:             +93.163758
Entropy (-ST):   -3.508747
Local:           -4.506607
--------------------------
Free energy:   -185.911062
Extrapolated:  -184.156689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45387    1.46798
  0   478     -0.43732    1.40090
  0   479     -0.43018    1.37053
  0   480     -0.40836    1.27287

  1   477     -0.39335    1.20205
  1   478     -0.38623    1.16770
  1   479     -0.34360    0.95616
  1   480     -0.33337    0.90525


Fermi level: -0.35237

No gap

Forces in eV/Ang:
  0 Pd   -0.07211   -0.00400   -0.11830
  1 Pd   -0.02552    0.00458   -0.07633
  2 Pd    0.04099   -0.03504   -0.11007
  3 Pd    0.03141   -0.01427   -0.10983
  4 Au    0.00652    0.09458   -0.07165
  5 Pd   -0.00403    0.05500   -0.04833
  6 Au   -0.07003   -0.05105   -0.04639
  7 Au    0.01185    0.14805    0.00568
  8 Au   -0.01072   -0.08475    0.00604
  9 Pd    0.05894    0.04453   -0.02493
 10 Pd   -0.00616   -0.07457    0.07413
 11 Pd    0.04379    0.03522   -0.00887
 12 Pd   -0.00592   -0.00032   -0.00534
 13 Pd    0.04023    0.06908    0.00176
 14 Pd    0.04487   -0.01545    0.06156
 15 Pd    0.04220    0.04527    0.09103
 16 Pd    0.00025    0.05585   -0.13814
 17 Pd    0.00897   -0.00526   -0.05859
 18 Pd    0.00525    0.02535   -0.00417
 19 Pd    0.01227   -0.02014   -0.03428
 20 Pd   -0.00748   -0.12468   -0.14994
 21 Pd    0.00148   -0.02056   -0.04022
 22 Pd   -0.06612   -0.11669   -0.07374
 23 Pd    0.07768    0.05879   -0.02307
 24 Au   -0.03154   -0.00221    0.01145
 25 Pd   -0.05879    0.02518    0.12565
 26 Pd    0.01353   -0.10857   -0.01098
 27 Au    0.10744    0.04454    0.19834
 28 Au   -0.04037   -0.03498    0.20499
 29 Pd    0.01957   -0.02804    0.02034
 30 Au    0.05689   -0.02881    0.28610
 31 Pd   -0.01605   -0.07315    0.03929
 32 Pd    0.04904    0.01472   -0.08234
 33 Pd    0.03996    0.00237   -0.05293
 34 Pd   -0.00921   -0.00129   -0.02915
 35 Pd   -0.03808   -0.00071   -0.06046
 36 Au    0.10381   -0.00986   -0.04259
 37 Pd   -0.05198    0.01189   -0.05738
 38 Pd   -0.04297    0.03024   -0.01757
 39 Pd    0.03722   -0.01162   -0.06644
 40 Pd    0.00509    0.04853   -0.00757
 41 Pd   -0.07343    0.01041    0.01204
 42 Pd    0.01065   -0.00928    0.01731
 43 Pd   -0.01894   -0.03924   -0.05230
 44 Pd    0.00203    0.01683    0.06186
 45 Pd   -0.03969    0.07412    0.09872
 46 Pd   -0.04859   -0.02963    0.09799
 47 Pd   -0.05337    0.06280    0.00813
 48 Pd   -0.00166   -0.03194    0.00638
 49 Pd   -0.02191   -0.02485   -0.03731
 50 Pd   -0.00047    0.04325   -0.04007
 51 Pd    0.00861   -0.00532   -0.06629
 52 Pd    0.00270   -0.02467   -0.09776
 53 Pd   -0.04296    0.05654   -0.04584
 54 Pd    0.05655   -0.07036   -0.06079
 55 Pd   -0.03078    0.04293   -0.02705
 56 Au   -0.02813    0.09750    0.00596
 57 Au   -0.19790   -0.03170    0.09011
 58 Pd    0.03782    0.00385   -0.02843
 59 Au    0.15130   -0.02519    0.08178
 60 Au   -0.04236   -0.02654    0.23016
 61 Pd   -0.01998   -0.03978    0.00737
 62 Pd    0.02694    0.03215    0.05553
 63 Pd    0.01197   -0.02750    0.01273

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.684186   -0.006007    9.982723    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118490    2.458706    9.955742    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554616   -0.011119    9.982795    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.964161    2.447985    9.965525    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.405684    3.283838   12.305463    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984128    0.796849   12.281462    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.547139    3.309464   12.286790    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110167    0.782742   12.291751    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.537924    1.666130   14.653308    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966619    4.111906   14.659208    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.401620    1.669643   14.632541    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.818339    4.088201   14.641523    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213752    4.914412   16.941090    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807979    2.481647   16.942417    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.384457    4.903429   16.959393    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.973517    2.498017   16.970550    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539758    4.932090    9.975477    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961772    7.369644   10.004898    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380670    4.930276    9.993552    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796921    7.363636   10.005448    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215449    8.157282   12.281465    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.814136    5.745422   12.302306    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368085    8.166092   12.277032    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957466    5.769039   12.301960    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.387518    6.528531   14.634428    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789569    8.988431   14.623612    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205696    6.519757   14.621846    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.618721    8.992302   14.604081    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.397451    0.012808   17.070397    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.623785    7.335910   16.980735    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.531137   -0.014391   17.077752    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803790    7.337768   16.968674    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.383310    0.000363   10.001198    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810605    2.455185    9.989360    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864892    0.001123   10.010124    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.267204    2.455784    9.986299    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.672019    3.296679   12.308245    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.248134    0.813639   12.298411    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.209684    3.278185   12.323680    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.811166    0.813492   12.295927    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.215443    1.675463   14.624992    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.608481    4.085230   14.644182    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.679876    1.664383   14.645004    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117163    4.105591   14.658532    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540038    4.917775   16.950451    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.107093    2.498665   16.969113    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694533    4.902293   16.962888    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267465    2.482880   16.941694    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214524    4.911553   10.005843    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629983    7.367549   10.008068    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699857    4.931499    9.989908    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.122285    7.369037   10.004906    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540601    8.181092   12.272990    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125701    5.768929   12.298704    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058883    8.182985   12.262616    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.613477    5.748312   12.302237    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.049530    6.515020   14.634194    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.481610    9.021196   14.617240    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543701    6.519404   14.623067    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.968964    9.020142   14.618563    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.687675    0.005042   17.049422    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.940167    7.346163   16.975960    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867190    0.013981   16.982268    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.140065    7.346897   16.978473    ( 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 19:17:06  -186.690065  -2.19
iter:   2 19:19:30  -193.833661  -2.06  -2.13
iter:   3 19:22:00  -185.172515  -2.43  -1.87
iter:   4 19:24:22  -184.307118  -3.39  -2.37
iter:   5 19:26:47  -184.257763  -3.77  -2.78
iter:   6 19:29:07  -184.226932c -4.24  -2.87
iter:   7 19:31:31  -184.218071c -4.55  -3.04
iter:   8 19:33:53  -184.214429c -4.51  -3.18
iter:   9 19:36:25  -184.211116c -4.97  -3.27
iter:  10 19:38:56  -184.210679c -5.51  -3.42
iter:  11 19:41:23  -184.210274c -5.34  -3.49
iter:  12 19:43:48  -184.209867c -5.51  -3.65
iter:  13 19:46:18  -184.209610c -5.80  -3.64
iter:  14 19:48:45  -184.209350c -6.23  -3.81
iter:  15 19:51:15  -184.208586c -6.32  -3.90
iter:  16 19:53:48  -184.208723c -6.26  -3.98
iter:  17 19:55:53  -184.208428c -6.46  -4.07c
iter:  18 19:57:59  -184.208311c -6.90  -4.21c
iter:  19 20:00:04  -184.208427c -7.05  -4.27c
iter:  20 20:03:01  -184.208453c -7.08  -4.28c
iter:  21 20:06:08  -184.208371c -7.17  -4.46c
iter:  22 20:09:08  -184.208496c -7.39  -4.56c
iter:  23 20:12:10  -184.208498c -7.83c -4.57c

Converged after 23 iterations.

Dipole moment: (-28.821985, 0.694895, -0.043508) |e|*Ang

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

Kinetic:       -317.448574
Potential:      +45.159233
External:        +0.000000
XC:             +94.414965
Entropy (-ST):   -3.511443
Local:           -4.578400
--------------------------
Free energy:   -185.964219
Extrapolated:  -184.208498

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45682    1.46416
  0   478     -0.43971    1.39446
  0   479     -0.43433    1.37147
  0   480     -0.41238    1.27326

  1   477     -0.39651    1.19841
  1   478     -0.39052    1.16944
  1   479     -0.34877    0.96237
  1   480     -0.33702    0.90392


Fermi level: -0.35630

No gap

Forces in eV/Ang:
  0 Pd   -0.01123    0.00857   -0.05667
  1 Pd   -0.01613   -0.00209   -0.05557
  2 Pd   -0.00328   -0.00300   -0.06584
  3 Pd    0.01515    0.01424   -0.06204
  4 Au   -0.07066    0.00073   -0.01380
  5 Pd   -0.01584    0.01485    0.01312
  6 Au    0.02736    0.01269   -0.04393
  7 Au   -0.00765   -0.02362   -0.02126
  8 Au    0.02039   -0.08092    0.07908
  9 Pd    0.01119   -0.05132   -0.05234
 10 Pd   -0.03396   -0.04044    0.04363
 11 Pd   -0.05271    0.01128   -0.03355
 12 Pd   -0.00069    0.01753    0.05769
 13 Pd    0.00333    0.00217    0.02800
 14 Pd    0.02346    0.00419    0.06154
 15 Pd   -0.00111   -0.01395    0.04506
 16 Pd    0.00861    0.00921   -0.07419
 17 Pd    0.00202   -0.00356   -0.12138
 18 Pd   -0.00668    0.00232   -0.04188
 19 Pd   -0.00691   -0.00172   -0.09282
 20 Pd   -0.00950    0.07388    0.04270
 21 Pd   -0.02188   -0.02960   -0.00374
 22 Pd    0.02242    0.05271   -0.00227
 23 Pd   -0.00763   -0.06420   -0.02918
 24 Au    0.01882    0.02223    0.02351
 25 Pd    0.06372    0.03192    0.09907
 26 Pd    0.01004    0.05042   -0.00359
 27 Au   -0.06200    0.03799    0.09851
 28 Au   -0.01038   -0.01163    0.13355
 29 Pd    0.01725   -0.00248    0.01897
 30 Au    0.00273    0.01457    0.14538
 31 Pd   -0.01523   -0.01235    0.02503
 32 Pd    0.03350    0.00504   -0.08505
 33 Pd    0.00728    0.01048   -0.05823
 34 Pd   -0.00960   -0.00913   -0.08749
 35 Pd    0.00255    0.01479   -0.03755
 36 Au    0.00679    0.00830   -0.03420
 37 Pd    0.03992    0.00056   -0.00109
 38 Pd    0.02911    0.01872   -0.03580
 39 Pd   -0.02799   -0.00559    0.01227
 40 Pd   -0.00715   -0.10259   -0.00967
 41 Pd    0.05288    0.02920   -0.04558
 42 Pd    0.02178   -0.03562    0.04080
 43 Pd   -0.01297   -0.00713   -0.03948
 44 Pd   -0.00371   -0.00411    0.03954
 45 Pd   -0.00099   -0.01608    0.05845
 46 Pd   -0.02473    0.00883    0.05108
 47 Pd   -0.01008    0.00335    0.03616
 48 Pd    0.00408   -0.03197   -0.03004
 49 Pd    0.00746   -0.01576   -0.10034
 50 Pd   -0.00165    0.00902   -0.03605
 51 Pd    0.00369    0.00433   -0.12375
 52 Pd   -0.00241    0.03437    0.05614
 53 Pd   -0.00462   -0.03359   -0.01733
 54 Pd   -0.00965    0.02352    0.02375
 55 Pd    0.03648   -0.04451    0.00214
 56 Au   -0.00110    0.01379    0.02131
 57 Au    0.04063   -0.00038    0.06817
 58 Pd   -0.01637    0.06723   -0.02642
 59 Au   -0.05580    0.01256    0.05048
 60 Au    0.01741    0.00054    0.13570
 61 Pd    0.00276   -0.00884    0.00442
 62 Pd   -0.00694    0.00954   -0.01025
 63 Pd   -0.00997    0.00051   -0.00465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.678144   -0.005636    9.969116    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115170    2.458754    9.941594    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.557243   -0.013955    9.968383    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967879    2.448338    9.950048    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.399619    3.288530   12.299720    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984267    0.799005   12.277918    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.548322    3.311898   12.276632    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.108721    0.782667   12.287058    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539873    1.654931   14.665270    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971206    4.108771   14.653884    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.399276    1.664275   14.641015    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.815535    4.090420   14.637640    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213318    4.916574   16.947277    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811143    2.486981   16.945285    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.389917    4.902295   16.970497    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.976480    2.501803   16.981812    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540847    4.937134    9.958189    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962688    7.368755    9.987633    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380349    4.933021    9.987531    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796637    7.361818    9.992837    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213995    8.158327   12.277409    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.813069    5.741882   12.298854    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.367320    8.165599   12.270095    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959642    5.766577   12.295992    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.389488    6.529036   14.637931    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794548    8.991523   14.640401    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206698    6.518588   14.619874    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.614059    8.997310   14.622071    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.396273    0.011040   17.106513    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.625884    7.331175   16.986687    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.533071   -0.015053   17.119396    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801899    7.330079   16.975092    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390104    0.001643    9.987180    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.814490    2.456405    9.978875    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863314    0.000022    9.998817    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.264474    2.457471    9.977826    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.674477    3.299128   12.301397    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.247808    0.813712   12.294227    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211091    3.281950   12.319062    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.810552    0.811798   12.292823    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214808    1.667928   14.622680    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.609812    4.088402   14.639898    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.681044    1.661867   14.651875    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114395    4.103956   14.653626    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539678    4.918232   16.957995    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104061    2.503443   16.982249    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688704    4.901050   16.974507    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.262532    2.488211   16.945788    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214938    4.905915   10.002856    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629681    7.364121    9.994622    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699413    4.935941    9.982798    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123220    7.369083    9.987023    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540482    8.183474   12.272036    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123749    5.770213   12.292984    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060609    8.182270   12.258195    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.614971    5.745802   12.300067    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.047963    6.517401   14.637170    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.479417    9.020801   14.628090    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543568    6.524999   14.617607    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.969184    9.021552   14.626960    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.686787    0.004458   17.084970    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938028    7.341060   16.979113    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867660    0.017776   16.986148    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.141020    7.343548   16.980935    ( 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 20:16:24  -185.806052  -2.37
iter:   2 20:19:23  -187.528709  -2.27  -2.19
iter:   3 20:22:09  -186.250148  -2.60  -2.08
iter:   4 20:24:31  -184.291942  -3.51  -2.18
iter:   5 20:26:55  -184.264824  -4.13  -2.94
iter:   6 20:29:13  -184.255734c -4.33  -3.04
iter:   7 20:31:38  -184.248824c -4.81  -3.13
iter:   8 20:35:04  -184.245334c -4.71  -3.27
iter:   9 20:38:34  -184.244513c -5.29  -3.41
iter:  10 20:42:08  -184.243805c -5.65  -3.48
iter:  11 20:45:34  -184.244884c -5.52  -3.56
iter:  12 20:48:47  -184.244754c -5.60  -3.61
iter:  13 20:52:12  -184.242803c -5.84  -3.56
iter:  14 20:55:12  -184.242464c -6.37  -3.90
iter:  15 20:58:05  -184.242190c -6.67  -4.00
iter:  16 21:00:55  -184.241859c -6.55  -4.09c
iter:  17 21:03:17  -184.241760c -6.48  -4.14c
iter:  18 21:05:46  -184.241615c -6.96  -4.26c
iter:  19 21:08:17  -184.241634c -7.25  -4.22c
iter:  20 21:10:45  -184.241651c -7.42c -4.36c

Converged after 20 iterations.

Dipole moment: (-28.894301, 0.912110, -0.047939) |e|*Ang

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

Kinetic:       -327.634997
Potential:      +53.739013
External:        +0.000000
XC:             +96.019257
Entropy (-ST):   -3.504957
Local:           -4.612447
--------------------------
Free energy:   -185.994130
Extrapolated:  -184.241651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46143    1.46406
  0   478     -0.44309    1.38914
  0   479     -0.43962    1.37432
  0   480     -0.41650    1.27088

  1   477     -0.39891    1.18761
  1   478     -0.39543    1.17077
  1   479     -0.35339    0.96230
  1   480     -0.34127    0.90197


Fermi level: -0.36093

No gap

Forces in eV/Ang:
  0 Pd    0.02168    0.01218   -0.01619
  1 Pd    0.00350   -0.00625   -0.02595
  2 Pd   -0.01026    0.01176   -0.01072
  3 Pd   -0.00259    0.00471   -0.02943
  4 Au   -0.00655   -0.09229   -0.00575
  5 Pd   -0.02368   -0.01935    0.01139
  6 Au   -0.00463   -0.03548   -0.01220
  7 Au    0.01281   -0.02808   -0.01022
  8 Au   -0.01729    0.02611    0.05327
  9 Pd   -0.05558   -0.04789    0.00685
 10 Pd   -0.01116   -0.02255    0.02877
 11 Pd   -0.02945   -0.03712   -0.01365
 12 Pd    0.00422    0.00725    0.03368
 13 Pd   -0.01684   -0.03522    0.01104
 14 Pd   -0.01689    0.00201    0.02271
 15 Pd   -0.01723   -0.02415    0.01351
 16 Pd   -0.00056   -0.01913   -0.03480
 17 Pd   -0.00766    0.00894   -0.06401
 18 Pd   -0.00332   -0.01193   -0.05777
 19 Pd    0.00531    0.01148   -0.05194
 20 Pd    0.01290    0.08502    0.05883
 21 Pd   -0.01165    0.02813   -0.00333
 22 Pd    0.03329    0.06431    0.03194
 23 Pd   -0.04027   -0.00826   -0.02792
 24 Au   -0.00279    0.04045   -0.00665
 25 Pd    0.00921    0.02661    0.08451
 26 Pd    0.00372    0.08026   -0.00019
 27 Au   -0.01500   -0.00281    0.03602
 28 Au    0.01243    0.00371    0.05111
 29 Pd    0.00057    0.02487    0.02614
 30 Au   -0.02226    0.01264    0.06418
 31 Pd    0.00045    0.04473    0.01910
 32 Pd   -0.00498    0.00173   -0.03152
 33 Pd   -0.02203    0.00562   -0.02308
 34 Pd   -0.00008   -0.00812   -0.05354
 35 Pd    0.02656    0.00380   -0.02654
 36 Au    0.00560   -0.04448   -0.01673
 37 Pd    0.05216   -0.00184    0.00862
 38 Pd    0.00417   -0.03785   -0.00678
 39 Pd   -0.04786    0.01700    0.02179
 40 Pd   -0.00885   -0.03134   -0.01340
 41 Pd    0.04281   -0.01690   -0.01746
 42 Pd    0.02660   -0.03683    0.04725
 43 Pd    0.03860   -0.01427    0.00838
 44 Pd   -0.00467   -0.01879   -0.02587
 45 Pd    0.01504   -0.03491    0.01037
 46 Pd    0.01199    0.01199    0.00136
 47 Pd    0.01440   -0.02636    0.01057
 48 Pd    0.00208    0.00165   -0.04312
 49 Pd    0.00431    0.00659   -0.04805
 50 Pd    0.00766   -0.01048   -0.03925
 51 Pd    0.00246    0.01106   -0.06191
 52 Pd    0.00370    0.02188    0.02342
 53 Pd    0.02342   -0.01835   -0.02538
 54 Pd   -0.04946    0.05196    0.03743
 55 Pd    0.02971    0.01065   -0.00951
 56 Au    0.01341    0.00537    0.00444
 57 Au   -0.00044    0.01456    0.03420
 58 Pd   -0.00954    0.00158   -0.00954
 59 Au    0.00610    0.01148    0.03038
 60 Au    0.02365    0.00329    0.02671
 61 Pd    0.00904    0.01086    0.00461
 62 Pd   -0.01584   -0.00129    0.00431
 63 Pd   -0.01098    0.00895    0.00656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.677147   -0.004038    9.959263    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113949    2.458020    9.930421    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.557970   -0.014297    9.959246    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969573    2.448537    9.937443    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.397672    3.279266   12.295102    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.981536    0.797607   12.276334    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.546615    3.307327   12.269768    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110066    0.781089   12.283560    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.537731    1.653873   14.677345    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966332    4.102422   14.653278    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.397455    1.658473   14.649502    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.812063    4.086453   14.634465    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213615    4.918279   16.953667    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811006    2.485921   16.947593    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.390483    4.901556   16.978939    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.976353    2.501718   16.989979    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541119    4.937781    9.943855    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962183    7.369557    9.971786    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379986    4.933204    9.977110    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797611    7.362177    9.980770    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215213    8.166964   12.280065    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.811591    5.744599   12.295954    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370036    8.171220   12.269649    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956369    5.766931   12.289176    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.389263    6.534246   14.638385    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795907    8.996289   14.660432    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207614    6.526233   14.618644    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.612525    8.999049   14.636733    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.397278    0.010542   17.133302    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626821    7.331580   16.993599    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.531600   -0.014520   17.151887    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801197    7.331377   16.981263    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392858    0.002648    9.976345    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.813908    2.457590    9.970731    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862591   -0.001486    9.987184    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.266064    2.458490    9.969571    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.677646    3.293888   12.295612    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.252974    0.813600   12.292294    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210997    3.278503   12.316403    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.804808    0.813259   12.292832    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213478    1.663195   14.619623    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.613953    4.086965   14.636609    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.684847    1.656311   14.661506    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118469    4.100762   14.652716    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538951    4.916172   16.958146    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.103940    2.502828   16.990705    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687218    4.901338   16.981009    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.261340    2.488301   16.948548    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215318    4.903527    9.996066    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629593    7.363268    9.982844    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700287    4.937319    9.973738    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124103    7.370468    9.971100    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541056    8.186503   12.271615    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125595    5.770268   12.285992    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.055598    8.187590   12.259243    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.618421    5.747906   12.296998    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.048645    6.520158   14.638904    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.474351    9.022309   14.638063    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.543149    6.526187   14.613561    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.973913    9.023317   14.635452    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.688496    0.004262   17.108116    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.937672    7.339357   16.981635    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866244    0.019926   16.990146    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.140553    7.342436   16.983706    ( 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 21:14:13  -185.304751  -2.52
iter:   2 21:16:37  -185.057404  -2.48  -2.28
iter:   3 21:19:04  -185.804317  -2.98  -2.41
iter:   4 21:21:29  -184.281548  -3.55  -2.22
iter:   5 21:23:52  -184.272567  -4.36  -3.04
iter:   6 21:26:24  -184.264218c -4.51  -3.12
iter:   7 21:28:58  -184.261052c -4.82  -3.26
iter:   8 21:31:24  -184.259398c -5.08  -3.38
iter:   9 21:33:51  -184.258540c -5.60  -3.50
iter:  10 21:36:09  -184.261494c -5.63  -3.58
iter:  11 21:38:09  -184.258732c -5.59  -3.48
iter:  12 21:40:17  -184.258079c -6.01  -3.75
iter:  13 21:42:20  -184.257832c -6.32  -3.91
iter:  14 21:45:02  -184.257806c -6.58  -3.99
iter:  15 21:47:21  -184.257415c -6.66  -4.01c
iter:  16 21:49:37  -184.257608c -6.63  -4.12c
iter:  17 21:51:52  -184.257174c -6.80  -4.05c
iter:  18 21:54:10  -184.257171c -7.17  -4.24c
iter:  19 21:56:27  -184.257168c -7.30  -4.33c
iter:  20 21:59:31  -184.257176c -7.05  -4.37c
iter:  21 22:03:10  -184.257165c -7.30  -4.43c
iter:  22 22:06:39  -184.257232c -7.67c -4.58c

Converged after 22 iterations.

Dipole moment: (-29.079367, 0.906919, -0.047500) |e|*Ang

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

Kinetic:       -333.999625
Potential:      +58.958566
External:        +0.000000
XC:             +97.160789
Entropy (-ST):   -3.498204
Local:           -4.627859
--------------------------
Free energy:   -186.006334
Extrapolated:  -184.257232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46497    1.46684
  0   478     -0.44550    1.38735
  0   479     -0.44411    1.38139
  0   480     -0.41922    1.27036

  1   477     -0.40068    1.18248
  1   478     -0.39760    1.16755
  1   479     -0.35582    0.96027
  1   480     -0.34408    0.90187


Fermi level: -0.36377

No gap

Forces in eV/Ang:
  0 Pd    0.02499    0.00114    0.00241
  1 Pd    0.01488   -0.00179   -0.01434
  2 Pd   -0.01086    0.01267    0.00179
  3 Pd   -0.01316    0.00628   -0.00507
  4 Au   -0.01355   -0.01335   -0.00933
  5 Pd   -0.02727   -0.01479    0.02032
  6 Au    0.01666   -0.01420   -0.02862
  7 Au    0.01437   -0.02057    0.01618
  8 Au    0.00146   -0.00164    0.01231
  9 Pd   -0.00298    0.00182    0.00204
 10 Pd   -0.02814   -0.00016    0.01296
 11 Pd   -0.01322    0.00616    0.00997
 12 Pd   -0.00196    0.00158   -0.02908
 13 Pd   -0.01608   -0.02547    0.00331
 14 Pd   -0.01718    0.00840   -0.03985
 15 Pd   -0.01412   -0.03577    0.02104
 16 Pd    0.00005   -0.02655   -0.00275
 17 Pd   -0.00261    0.01336   -0.01161
 18 Pd   -0.00165   -0.01255   -0.02030
 19 Pd    0.00051    0.01164   -0.00344
 20 Pd    0.00145    0.03376    0.02946
 21 Pd   -0.01190    0.00922   -0.02102
 22 Pd    0.01750    0.02921    0.00408
 23 Pd   -0.00561   -0.01905   -0.03870
 24 Au   -0.00209   -0.03305   -0.00795
 25 Pd    0.01470    0.02824    0.02925
 26 Pd   -0.00885    0.01855    0.01684
 27 Au   -0.01934    0.01902    0.02183
 28 Au   -0.00693    0.00419    0.01531
 29 Pd   -0.00732    0.03052    0.02599
 30 Au    0.00581    0.01645    0.03110
 31 Pd    0.00499    0.03168    0.02319
 32 Pd   -0.01540   -0.00575   -0.00255
 33 Pd   -0.01114   -0.00158   -0.00735
 34 Pd    0.00491    0.00334   -0.00865
 35 Pd    0.01374   -0.00329   -0.00947
 36 Au   -0.01638   -0.00919   -0.00625
 37 Pd    0.01149   -0.01424   -0.00462
 38 Pd    0.01368   -0.01334   -0.02638
 39 Pd    0.00121   -0.02129   -0.00427
 40 Pd    0.01033   -0.00670    0.00033
 41 Pd    0.01744   -0.00751    0.00023
 42 Pd    0.00911   -0.00556    0.01623
 43 Pd   -0.00626    0.01322    0.01060
 44 Pd   -0.00247   -0.00872   -0.03852
 45 Pd    0.00836   -0.03203    0.02263
 46 Pd    0.01759    0.00792   -0.04295
 47 Pd    0.01796   -0.02688   -0.00476
 48 Pd    0.00075    0.01583   -0.01540
 49 Pd    0.00920    0.01359   -0.00475
 50 Pd    0.00738   -0.01582   -0.01827
 51 Pd   -0.00359    0.01512   -0.00382
 52 Pd   -0.00786    0.02807   -0.00652
 53 Pd    0.00377   -0.00845   -0.03646
 54 Pd   -0.00954    0.02300   -0.00175
 55 Pd    0.01327   -0.00354   -0.02618
 56 Au    0.01648   -0.03370   -0.00490
 57 Au    0.04566    0.00069   -0.00195
 58 Pd   -0.00457    0.00391    0.00088
 59 Au   -0.04418    0.00943    0.00587
 60 Au   -0.00292    0.00543    0.00779
 61 Pd    0.01053    0.01838   -0.00197
 62 Pd   -0.00009   -0.01185    0.00448
 63 Pd   -0.00815    0.01098    0.00397

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.197    40.197   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    236.640   236.640   1.1% |
Hamiltonian:                                25.845     0.112   0.0% |
 Atomic:                                     2.785     1.361   0.0% |
  XC Correction:                             1.424     1.424   0.0% |
 Calculate atomic Hamiltonians:             16.022    16.022   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.847     6.847   0.0% |
LCAO initialization:                       228.959     0.381   0.0% |
 LCAO eigensolver:                           9.196     0.004   0.0% |
  Calculate projections:                     0.152     0.152   0.0% |
  DenseAtomicCorrection:                     0.105     0.105   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           1.509     1.509   0.0% |
  Potential matrix:                          7.312     7.312   0.0% |
  Sum over cells:                            0.090     0.090   0.0% |
 LCAO to grid:                             217.173   217.173   1.0% |
 Set positions (LCAO WFS):                   2.209     0.609   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.176     1.176   0.0% |
  ST tci:                                    0.343     0.343   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.668     0.668   0.0% |
Redistribute:                                0.074     0.074   0.0% |
SCF-cycle:                               21874.510   881.174   3.9% |-|
 Davidson:                               18766.687  3763.452  16.7% |------|
  Apply H:                                1539.138  1507.367   6.7% |--|
   HMM T:                                   31.771    31.771   0.1% |
  Subspace diag:                          2987.342     0.047   0.0% |
   calc_h_matrix:                         2090.189   600.235   2.7% ||
    Apply H:                              1489.954  1455.681   6.5% |--|
     HMM T:                                 34.274    34.274   0.2% |
   diagonalize:                             67.746    67.746   0.3% |
   rotate_psi:                             829.359   829.359   3.7% ||
  calc. matrices:                         6548.325  3565.014  15.9% |-----|
   Apply H:                               2983.310  2918.940  13.0% |----|
    HMM T:                                  64.370    64.370   0.3% |
  diagonalize:                            2379.833  2379.833  10.6% |---|
  rotate_psi:                             1548.597  1548.597   6.9% |--|
 Density:                                 1444.120     0.010   0.0% |
  Atomic density matrices:                   9.579     9.579   0.0% |
  Mix:                                     563.586   563.586   2.5% ||
  Multipole moments:                         0.191     0.191   0.0% |
  Pseudo density:                          870.753   870.746   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              719.232     3.294   0.0% |
  Atomic:                                  138.978   101.361   0.5% |
   XC Correction:                           37.616    37.616   0.2% |
  Calculate atomic Hamiltonians:           441.083   441.083   2.0% ||
  Communicate:                               0.207     0.207   0.0% |
  Poisson:                                   1.724     1.724   0.0% |
  XC 3D grid:                              133.946   133.946   0.6% |
 Orthonormalize:                            63.298     0.004   0.0% |
  calc_s_matrix:                            11.760    11.760   0.1% |
  inverse-cholesky:                          0.871     0.871   0.0% |
  projections:                              34.268    34.268   0.2% |
  rotate_psi_s:                             16.395    16.395   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      70.425    70.425   0.3% |
-------------------------------------------------------------------
Total:                                             22477.320 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 22:07:41 2023
