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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 18:45:26 2023
Arch:   x86_64
Pid:    89289
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: -13335619.218556

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.55 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 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 Au     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 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 Au    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 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 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 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 Au     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 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 18:52:56  -239.616634
iter:   2 18:55:29  -222.794725  -1.33  -1.20
iter:   3 18:58:04  -214.994888  -1.25  -1.27
iter:   4 19:00:39  -234.658259  -0.80  -1.34
iter:   5 19:03:13  -200.696222  -1.07  -1.40
iter:   6 19:05:47  -190.669231  -1.92  -1.75
iter:   7 19:08:20  -187.459600  -2.19  -1.82
iter:   8 19:10:54  -187.142335  -2.31  -1.87
iter:   9 19:13:34  -187.825327  -2.28  -1.93
iter:  10 19:16:15  -185.345014  -2.57  -1.93
iter:  11 19:18:42  -185.283123  -3.01  -2.09
iter:  12 19:21:39  -185.147710c -3.01  -2.15
iter:  13 19:24:20  -185.041851c -3.12  -2.26
iter:  14 19:26:50  -185.031796c -3.43  -2.36
iter:  15 19:29:27  -184.959504c -3.27  -2.52
iter:  16 19:32:15  -184.880544c -3.63  -2.61
iter:  17 19:34:53  -184.847254c -3.72  -2.82
iter:  18 19:37:49  -184.837336c -4.45  -3.04
iter:  19 19:40:16  -184.835312c -4.69  -3.18
iter:  20 19:42:38  -184.836771c -4.77  -3.27
iter:  21 19:45:08  -184.836443c -5.44  -3.35
iter:  22 19:47:43  -184.837227c -5.52  -3.37
iter:  23 19:50:23  -184.836426c -5.79  -3.42
iter:  24 19:53:03  -184.836660c -5.58  -3.56
iter:  25 19:55:41  -184.836762c -5.87  -3.67
iter:  26 19:58:21  -184.836786c -6.19  -3.80
iter:  27 20:01:04  -184.836948c -6.17  -3.87
iter:  28 20:03:45  -184.836989c -6.53  -3.80
iter:  29 20:06:28  -184.836830c -6.53  -3.94
iter:  30 20:09:11  -184.836781c -6.66  -4.06c
iter:  31 20:11:56  -184.836808c -7.02  -4.17c
iter:  32 20:14:36  -184.836713c -7.00  -4.19c
iter:  33 20:17:20  -184.836598c -7.08  -4.27c
iter:  34 20:19:52  -184.836959c -6.97  -4.26c
iter:  35 20:22:28  -184.836571c -7.18  -4.12c
iter:  36 20:25:12  -184.836493c -7.55c -4.42c

Converged after 36 iterations.

Dipole moment: (-28.950870, -0.141028, 0.024437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -297.362099
Potential:      +23.046201
External:        +0.000000
XC:             +96.020368
Entropy (-ST):   -3.605350
Local:           -4.738288
--------------------------
Free energy:   -186.639168
Extrapolated:  -184.836493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45013    1.41872
  0   481     -0.44235    1.38611
  0   482     -0.43024    1.33341
  0   483     -0.41587    1.26811

  1   480     -0.38788    1.13405
  1   481     -0.37997    1.09500
  1   482     -0.36272    1.00909
  1   483     -0.35248    0.95788


Fermi level: -0.36091

No gap

Forces in eV/Ang:
  0 Pd   -0.23049   -0.05098   -0.03850
  1 Pd   -0.22814    0.20194   -0.06445
  2 Au   -0.07244   -0.07363   -0.63906
  3 Au    0.12541    0.19166   -0.44105
  4 Pd    0.00308   -0.19023   -0.10463
  5 Pd    0.39070   -0.00883    0.06376
  6 Pd   -0.02260    0.23692   -0.25239
  7 Au   -0.31772   -0.00214    0.01463
  8 Au   -0.01325   -0.15789    0.20251
  9 Au    0.23662    0.00112    0.02256
 10 Pd    0.27841   -0.15941   -0.04111
 11 Au    0.23028   -0.12450    0.20441
 12 Pd    0.08629    0.05112    0.02416
 13 Pd    0.00557   -0.11522    0.05490
 14 Pd    0.01374    0.09410    0.19855
 15 Pd    0.09056   -0.04244    0.22118
 16 Pd   -0.07302    0.14139    0.11277
 17 Pd   -0.01595    0.03441    0.10534
 18 Pd   -0.14289    0.04682   -0.06757
 19 Pd   -0.27632    0.08146   -0.11499
 20 Pd   -0.02561   -0.10312    0.23024
 21 Au   -0.17335    0.22793    0.03151
 22 Pd   -0.18759    0.01049    0.08155
 23 Pd   -0.10478    0.08286   -0.25674
 24 Pd    0.11030    0.35151    0.10277
 25 Pd   -0.26201   -0.20815    0.12797
 26 Pd    0.07495    0.04881    0.11853
 27 Au    0.13896   -0.21141    0.01835
 28 Pd    0.10915    0.04470    0.05691
 29 Pd    0.01827   -0.10056    0.03159
 30 Pd   -0.09663   -0.04820    0.17007
 31 Pd   -0.04051   -0.00236   -0.06930
 32 Pd    0.28560   -0.00861    0.03407
 33 Pd    0.09411   -0.14395    0.04624
 34 Pd   -0.00441    0.02084    0.11524
 35 Pd    0.04679   -0.11799    0.05946
 36 Pd   -0.16249    0.11666   -0.07649
 37 Pd   -0.18375   -0.00656    0.08097
 38 Pd    0.18710   -0.35166    0.07440
 39 Pd    0.04219   -0.02322    0.07377
 40 Pd    0.08388   -0.15848   -0.04483
 41 Pd    0.02402   -0.00382   -0.02197
 42 Pd   -0.33508   -0.10706    0.10070
 43 Au   -0.47223    0.01822    0.01738
 44 Pd    0.00108    0.01440    0.33235
 45 Pd   -0.10654   -0.05915    0.20057
 46 Pd   -0.10343    0.03825    0.05921
 47 Pd   -0.01138   -0.01712   -0.06982
 48 Au    0.01836   -0.25318   -0.62599
 49 Au    0.21544    0.01899   -0.46983
 50 Pd    0.19967   -0.12844    0.07439
 51 Pd    0.16105    0.00825    0.10346
 52 Pd    0.00400    0.08963   -0.07424
 53 Pd   -0.07679    0.04173   -0.24140
 54 Pd    0.20439    0.01208    0.07696
 55 Pd    0.30743   -0.07563    0.33424
 56 Pd   -0.19472    0.00148   -0.04817
 57 Pd    0.08747    0.15035   -0.06202
 58 Au    0.00293    0.41180   -0.00261
 59 Pd    0.06411    0.12471   -0.04407
 60 Pd   -0.01413   -0.00663   -0.10061
 61 Pd    0.07290    0.06311    0.06160
 62 Pd   -0.01330    0.02430   -0.09568
 63 Pd   -0.06470    0.05807    0.06215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679223   -0.005098    9.996150    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098222    2.477566    9.993555    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532557   -0.007363    9.936094    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.971106    2.476538    9.955895    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377637    3.257473   12.306370    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.997635    0.818241   12.323209    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537541    3.300188   12.291593    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.089264    0.818910   12.318296    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.538476    1.622460   14.653916    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.982227    4.095732   14.635922    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.405170    1.622307   14.629554    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.819122    4.083170   14.654107    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223487    4.919856   16.952914    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796651    2.445850   16.955987    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378704    4.924154   16.970353    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967621    2.453128   16.972615    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532499    4.928883   10.011277    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956969    7.375557   10.010534    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.363041    4.919426    9.993243    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.768462    7.380262    9.988501    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212297    8.180928   12.339857    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.778759    5.756661   12.319983    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.358571    8.192289   12.324988    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948087    5.742154   12.291159    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388359    6.588144   14.643942    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.769892    8.989549   14.646462    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222353    6.557874   14.645518    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.647519    8.989223   14.635500    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.388245    0.004470   16.956188    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635450    7.362060   16.953657    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530138   -0.004820   16.967505    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792043    7.371880   16.943568    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.405890   -0.000861   10.003407    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805504    2.442977   10.004624    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864302    0.002084   10.011524    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.288186    2.445573   10.005946    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686023    3.288162   12.309184    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.265133    0.818468   12.324930    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233568    3.241330   12.324272    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800313    0.816802   12.324209    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223246    1.622400   14.629182    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636025    4.095238   14.631468    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.668764    1.627542   14.643735    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.073814    4.097442   14.635403    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539909    4.916184   16.983733    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110382    2.451457   16.970554    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691929    4.918569   16.956418    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282370    2.455660   16.943516    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216694    4.889426    9.937401    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.655167    7.374015    9.953017    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.722238    4.901900   10.007439    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.137141    7.372941   10.010346    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540200    8.200204   12.309409    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113357    5.738041   12.292692    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.072826    8.192448   12.324529    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.664366    5.726305   12.350256    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.032916    6.553140   14.628848    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479898    9.025399   14.627463    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.540093    6.594172   14.633404    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964976    9.022835   14.629259    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700859   -0.000663   16.940436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.965855    7.378427   16.956657    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863413    0.002430   16.940930    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114566    7.377923   16.956713    ( 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 20:29:34  -194.600966  -1.47
iter:   2 20:32:09  -192.586809  -1.65  -1.87
iter:   3 20:34:48  -194.522444  -2.01  -1.93
iter:   4 20:37:27  -186.175817  -2.45  -1.85
iter:   5 20:40:07  -185.458925  -3.06  -2.30
iter:   6 20:42:44  -185.309132  -3.29  -2.48
iter:   7 20:45:21  -185.180816c -3.52  -2.56
iter:   8 20:47:58  -185.132197c -3.84  -2.74
iter:   9 20:50:39  -185.118787c -3.81  -2.88
iter:  10 20:53:20  -185.112491c -4.45  -3.01
iter:  11 20:55:56  -185.110383c -4.89  -3.09
iter:  12 20:58:30  -185.117683c -5.02  -3.16
iter:  13 21:00:59  -185.106626c -4.68  -3.07
iter:  14 21:03:37  -185.104985c -5.01  -3.30
iter:  15 21:06:15  -185.104549c -5.33  -3.40
iter:  16 21:08:54  -185.104444c -5.67  -3.48
iter:  17 21:11:33  -185.103839c -5.60  -3.51
iter:  18 21:14:11  -185.108851c -5.44  -3.56
iter:  19 21:16:48  -185.102904c -5.58  -3.33
iter:  20 21:19:27  -185.102444c -6.09  -3.73
iter:  21 21:22:05  -185.102433c -6.21  -3.80
iter:  22 21:24:41  -185.102611c -5.96  -3.87
iter:  23 21:27:18  -185.102389c -6.30  -3.94
iter:  24 21:29:55  -185.102794c -6.32  -4.04c
iter:  25 21:32:34  -185.102458c -6.73  -3.84
iter:  26 21:35:11  -185.102436c -7.22  -4.15c
iter:  27 21:37:49  -185.102575c -7.12  -4.19c
iter:  28 21:40:28  -185.102736c -6.99  -4.24c
iter:  29 21:43:08  -185.102684c -7.33  -4.34c
iter:  30 21:45:48  -185.102821c -7.15  -4.40c
iter:  31 21:48:28  -185.102811c -7.24  -4.18c
iter:  32 21:51:10  -185.102745c -7.55c -4.39c

Converged after 32 iterations.

Dipole moment: (-26.874575, -0.027251, 0.033238) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -315.985014
Potential:      +39.464875
External:        +0.000000
XC:             +97.920271
Entropy (-ST):   -3.615354
Local:           -4.695200
--------------------------
Free energy:   -186.910423
Extrapolated:  -185.102745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45023    1.40160
  0   481     -0.44332    1.37224
  0   482     -0.43354    1.32938
  0   483     -0.41780    1.25750

  1   480     -0.39411    1.14397
  1   481     -0.38625    1.10530
  1   482     -0.37029    1.02585
  1   483     -0.35734    0.96117


Fermi level: -0.36512

No gap

Forces in eV/Ang:
  0 Pd   -0.11106   -0.01245   -0.01378
  1 Pd   -0.04839    0.00822   -0.03425
  2 Au   -0.01320    0.04484   -0.19170
  3 Au   -0.02742   -0.02562   -0.26009
  4 Pd    0.06666    0.00064   -0.04096
  5 Pd   -0.03973   -0.00952   -0.11467
  6 Pd   -0.01799   -0.01782   -0.00417
  7 Au    0.06534    0.01596   -0.05692
  8 Au   -0.03494   -0.00268    0.00906
  9 Au   -0.06649    0.07882    0.02368
 10 Pd    0.07579   -0.04558    0.04444
 11 Au    0.07755    0.02073    0.00748
 12 Pd    0.04019    0.01944    0.06572
 13 Pd    0.01442   -0.05400    0.06527
 14 Pd    0.01140    0.05005    0.10564
 15 Pd    0.04527   -0.01402    0.09446
 16 Pd   -0.02579    0.07592   -0.05278
 17 Pd   -0.02142    0.04821    0.00603
 18 Pd   -0.00550    0.03241   -0.03947
 19 Pd   -0.05512    0.01404   -0.02441
 20 Pd    0.04619    0.05092   -0.09227
 21 Au    0.08322   -0.12297   -0.07211
 22 Pd   -0.11377    0.06081    0.00735
 23 Pd   -0.06383    0.02373    0.02631
 24 Pd   -0.01248   -0.00773    0.05465
 25 Pd   -0.00446    0.02581    0.03640
 26 Pd   -0.02129   -0.05471    0.06804
 27 Au   -0.00701    0.01913    0.09395
 28 Pd    0.01904    0.00176    0.03709
 29 Pd    0.00947   -0.01702    0.08204
 30 Pd   -0.01857   -0.06269    0.09649
 31 Pd    0.01342   -0.01495    0.05045
 32 Pd    0.09070    0.00740    0.03064
 33 Pd    0.06453   -0.06214    0.03469
 34 Pd    0.01346    0.00803    0.05017
 35 Pd    0.02583   -0.08605    0.00654
 36 Pd   -0.03918   -0.02357   -0.00963
 37 Pd   -0.07460   -0.04460    0.00767
 38 Pd   -0.01446    0.02792   -0.02167
 39 Pd    0.06415   -0.02663    0.02032
 40 Pd    0.02462   -0.05334    0.03686
 41 Pd   -0.10007   -0.03771    0.04182
 42 Pd   -0.06929   -0.02590    0.03051
 43 Au    0.11075    0.01702    0.02779
 44 Pd   -0.01550    0.00217    0.03990
 45 Pd   -0.04260   -0.00453    0.10024
 46 Pd   -0.03787    0.02790    0.08317
 47 Pd   -0.03791    0.01371   -0.02195
 48 Au    0.01634   -0.01808   -0.16087
 49 Au    0.02527   -0.06875   -0.12991
 50 Pd    0.00890   -0.01235    0.00543
 51 Pd    0.09543    0.02638    0.01790
 52 Pd    0.00152    0.05506   -0.01825
 53 Pd    0.02686    0.05476    0.03242
 54 Pd    0.05875   -0.02019   -0.04784
 55 Pd   -0.06794   -0.00379   -0.08512
 56 Pd    0.04839    0.01782    0.04425
 57 Pd    0.04565    0.04317    0.00690
 58 Au   -0.02551   -0.05594    0.00938
 59 Pd   -0.01717    0.06334   -0.00665
 60 Pd   -0.02070   -0.00449   -0.00638
 61 Pd    0.01246    0.03750    0.05733
 62 Pd    0.01031   -0.00505   -0.05774
 63 Pd   -0.04602    0.01981    0.00876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.663708   -0.007157    9.994099    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.089835    2.481071    9.988856    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.530139   -0.003224    9.906241    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969599    2.476079    9.920821    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385225    3.255120   12.300398    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.998117    0.817051   12.311036    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535215    3.301189   12.287904    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.092614    0.820690   12.312036    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.534350    1.620143   14.657523    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.977714    4.104672   14.638891    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.417301    1.615114   14.634062    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.830839    4.083930   14.657559    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229138    4.922709   16.960664    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798355    2.438267   16.964078    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.380170    4.931021   16.984846    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.973901    2.451000   16.986131    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528647    4.939282   10.006737    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954341    7.381455   10.012559    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360597    4.923694    9.987912    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.758698    7.382889    9.984271    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217202    8.185379   12.332343    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.785973    5.745641   12.312219    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.343297    8.199309   12.326860    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.939523    5.745897   12.290865    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388352    6.591749   14.651440    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.766047    8.989819   14.652214    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220898    6.552301   14.654733    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.648496    8.988695   14.646373    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391793    0.005239   16.961113    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636755    7.358850   16.963350    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.526803   -0.012534   16.980599    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793046    7.370158   16.948398    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.419801   -0.000134   10.007312    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.814011    2.434106   10.009142    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865770    0.003259   10.018674    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291707    2.434324   10.007444    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.679515    3.286980   12.307119    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254343    0.813334   12.326831    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.234316    3.240010   12.322766    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808115    0.813490   12.327451    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.227103    1.614340   14.632785    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624999    4.090919   14.635924    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.656647    1.623245   14.648473    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.080336    4.099601   14.638771    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538167    4.916613   16.992487    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104200    2.450190   16.984462    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686322    4.922216   16.966591    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277932    2.456994   16.940140    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.218779    4.884151    9.911205    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.660775    7.366471    9.932318    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.725792    4.898864   10.009002    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.150001    7.376033   10.013691    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540424    8.207581   12.306395    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115420    5.744774   12.293287    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.082085    8.190315   12.320093    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.660591    5.724912   12.344877    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.035914    6.555177   14.633246    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.486182    9.032204   14.627454    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.537242    6.593086   14.634433    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963849    9.031597   14.627944    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698334   -0.001256   16.938432    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.968196    7.383478   16.963935    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864411    0.002167   16.933171    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108530    7.380906   16.958497    ( 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 21:54:59  -187.281085  -2.25
iter:   2 21:57:33  -185.915402  -2.28  -2.17
iter:   3 22:00:07  -185.764386  -3.13  -2.47
iter:   4 22:02:41  -185.285624  -3.56  -2.39
iter:   5 22:05:16  -185.170507  -4.22  -2.69
iter:   6 22:07:52  -185.155505c -4.15  -3.00
iter:   7 22:10:29  -185.149943c -4.77  -3.12
iter:   8 22:13:05  -185.146288c -4.69  -3.23
iter:   9 22:15:41  -185.145691c -5.07  -3.36
iter:  10 22:18:16  -185.146083c -5.34  -3.43
iter:  11 22:20:52  -185.144613c -5.70  -3.43
iter:  12 22:23:28  -185.144310c -5.96  -3.53
iter:  13 22:26:04  -185.143728c -5.71  -3.59
iter:  14 22:28:42  -185.143758c -5.69  -3.71
iter:  15 22:31:21  -185.143857c -6.31  -3.81
iter:  16 22:33:57  -185.143669c -6.42  -3.86
iter:  17 22:36:37  -185.143927c -6.29  -3.87
iter:  18 22:39:14  -185.143600c -6.32  -3.83
iter:  19 22:41:51  -185.143321c -6.64  -4.09c
iter:  20 22:44:30  -185.143276c -6.84  -4.19c
iter:  21 22:47:08  -185.143403c -6.73  -4.27c
iter:  22 22:49:47  -185.143258c -7.00  -4.35c
iter:  23 22:52:24  -185.143292c -7.28  -4.34c
iter:  24 22:54:46  -185.143327c -7.41c -4.45c

Converged after 24 iterations.

Dipole moment: (-26.452806, 0.323663, 0.039283) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -321.457445
Potential:      +44.045975
External:        +0.000000
XC:             +98.834354
Entropy (-ST):   -3.615372
Local:           -4.758525
--------------------------
Free energy:   -186.951013
Extrapolated:  -185.143327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45301    1.40088
  0   481     -0.44641    1.37284
  0   482     -0.43774    1.33492
  0   483     -0.42008    1.25435

  1   480     -0.39661    1.14172
  1   481     -0.38869    1.10273
  1   482     -0.37350    1.02714
  1   483     -0.35935    0.95644


Fermi level: -0.36807

No gap

Forces in eV/Ang:
  0 Pd   -0.01958   -0.00176   -0.01555
  1 Pd    0.00247   -0.02014   -0.03528
  2 Au   -0.00591    0.00270   -0.10610
  3 Au   -0.01772    0.00266   -0.12772
  4 Pd   -0.02181   -0.00578   -0.02462
  5 Pd   -0.04598    0.01400   -0.08687
  6 Pd    0.02924   -0.04193   -0.03156
  7 Au    0.03940   -0.00775   -0.05229
  8 Au    0.01289    0.02172    0.03012
  9 Au    0.04373   -0.03378    0.03709
 10 Pd   -0.03972    0.05411    0.01471
 11 Au   -0.09905   -0.01192    0.03291
 12 Pd   -0.00138   -0.00702    0.08794
 13 Pd    0.01173    0.00547    0.04866
 14 Pd    0.01569    0.00156    0.04096
 15 Pd    0.01133   -0.00281    0.01078
 16 Pd    0.00250    0.01430   -0.05577
 17 Pd   -0.00337    0.01762   -0.03102
 18 Pd   -0.00039    0.00172   -0.02332
 19 Pd    0.00128    0.01329    0.01279
 20 Pd    0.02079    0.02608   -0.09804
 21 Au    0.02328   -0.00640   -0.04797
 22 Pd    0.02315   -0.01304    0.01812
 23 Pd    0.02297   -0.00093    0.03509
 24 Pd   -0.01013   -0.04801   -0.00641
 25 Pd    0.04659    0.02981   -0.02285
 26 Pd   -0.00633    0.01355   -0.00690
 27 Au   -0.02340    0.02686    0.01031
 28 Pd   -0.00388   -0.01246    0.04956
 29 Pd    0.00480    0.00819    0.07664
 30 Pd   -0.00328   -0.01992    0.06149
 31 Pd    0.01627   -0.00860    0.06613
 32 Pd    0.01193   -0.01360   -0.00129
 33 Pd    0.02542   -0.01102    0.00358
 34 Pd    0.00333    0.00211   -0.03268
 35 Pd    0.00627   -0.03260   -0.01517
 36 Pd   -0.00213   -0.02458    0.05401
 37 Pd    0.02969    0.01923    0.00913
 38 Pd   -0.01100    0.04360   -0.04253
 39 Pd   -0.01124    0.00758    0.03298
 40 Pd   -0.02165    0.03202    0.01927
 41 Pd    0.04946   -0.00307    0.01517
 42 Pd    0.05507    0.04577   -0.02094
 43 Au    0.00451   -0.03885    0.04160
 44 Pd   -0.01399    0.00389    0.01844
 45 Pd   -0.01461    0.00205    0.03793
 46 Pd    0.00078   -0.00085    0.03901
 47 Pd   -0.02812    0.01710    0.02626
 48 Au    0.00503   -0.00840   -0.09623
 49 Au   -0.00059   -0.00664   -0.06288
 50 Pd   -0.01166    0.00740   -0.01001
 51 Pd    0.02938    0.02138   -0.03195
 52 Pd   -0.01084   -0.00562    0.04752
 53 Pd   -0.00872    0.00688    0.05313
 54 Pd   -0.02887   -0.01195   -0.01866
 55 Pd   -0.05524    0.02023   -0.08455
 56 Pd    0.01224   -0.00862    0.01898
 57 Pd   -0.00038   -0.04083    0.00760
 58 Au    0.00467    0.00896    0.04572
 59 Pd   -0.02298   -0.05121    0.01232
 60 Pd   -0.01080    0.00237    0.03322
 61 Pd   -0.02365    0.02060    0.03030
 62 Pd    0.01058   -0.02329    0.00902
 63 Pd   -0.00893    0.01138    0.00609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.654316   -0.008387    9.991146    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.085979    2.480692    9.982241    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528142   -0.001653    9.878443    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.967308    2.477113    9.889161    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385268    3.252633   12.294503    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.994112    0.818374   12.295525    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538021    3.297211   12.281303    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.097534    0.820346   12.302993    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.534409    1.621371   14.663683    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.982739    4.103666   14.644901    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.417973    1.618691   14.637471    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.823469    4.082114   14.664029    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231469    4.923102   16.975050    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800536    2.435609   16.973652    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.382811    4.934224   16.996475    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.978131    2.449647   16.993592    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527197    4.945670    9.998332    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952847    7.386102   10.009783    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358986    4.925729    9.982592    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.753954    7.385960    9.983819    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221615    8.189957   12.317887    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.790909    5.741705   12.303246    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.339713    8.200305   12.330273    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.938807    5.747555   12.294136    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387536    6.588478   14.653889    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.769448    8.992836   14.651996    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219872    6.552181   14.657833    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.646464    8.991018   14.651869    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393114    0.004118   16.969625    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637949    7.358252   16.977037    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.524692   -0.018222   16.994228    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.795343    7.368389   16.958447    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.427850   -0.001658   10.008764    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.820914    2.428704   10.011509    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866731    0.004067   10.017653    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.294050    2.425357   10.006313    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.676066    3.283884   12.312981    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.253304    0.813863   12.329089    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.234017    3.243567   12.317038    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809779    0.813123   12.333264    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226129    1.614740   14.636425    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627363    4.088885   14.639458    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.657710    1.627066   14.647998    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.081240    4.095471   14.645491    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.535710    4.917342   16.999652    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.099512    2.449713   16.995488    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.683853    4.923647   16.975718    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272580    2.459628   16.941953    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.220293    4.879945    9.886115    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.663773    7.362867    9.914306    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.726518    4.898104   10.008630    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.159350    7.379994   10.011282    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539124    8.210027   12.311073    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114722    5.748378   12.299291    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.082748    8.188024   12.316362    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.653417    5.726664   12.333433    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.037745    6.554834   14.637132    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488886    9.030156   14.628154    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.536789    6.595691   14.640717    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960744    9.028827   14.628846    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695927   -0.001202   16.941522    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966345    7.388322   16.970860    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866094   -0.000833   16.930995    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104820    7.383758   16.960233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:58:00  -186.104437  -2.58
iter:   2 23:00:10  -187.936636  -2.49  -2.32
iter:   3 23:02:19  -186.189749  -2.78  -2.12
iter:   4 23:04:39  -185.191796  -3.72  -2.32
iter:   5 23:07:05  -185.176891  -4.43  -3.05
iter:   6 23:09:32  -185.172902c -4.62  -3.15
iter:   7 23:12:06  -185.168002c -4.95  -3.21
iter:   8 23:14:45  -185.165433c -4.86  -3.37
iter:   9 23:17:25  -185.165247c -5.50  -3.54
iter:  10 23:20:06  -185.166299c -5.74  -3.58
iter:  11 23:22:47  -185.164403c -5.79  -3.53
iter:  12 23:25:26  -185.164376c -5.94  -3.75
iter:  13 23:28:05  -185.163839c -5.99  -3.88
iter:  14 23:30:43  -185.163845c -6.58  -3.97
iter:  15 23:33:24  -185.163559c -6.76  -4.08c
iter:  16 23:36:02  -185.163713c -6.65  -4.12c
iter:  17 23:38:41  -185.163297c -6.67  -3.94
iter:  18 23:41:22  -185.163224c -6.93  -4.27c
iter:  19 23:44:02  -185.163204c -7.24  -4.32c
iter:  20 23:46:41  -185.163343c -6.93  -4.42c
iter:  21 23:49:23  -185.163283c -7.48c -4.64c

Converged after 21 iterations.

Dipole moment: (-26.550254, 0.943629, 0.041065) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -327.180386
Potential:      +48.786102
External:        +0.000000
XC:             +99.825222
Entropy (-ST):   -3.609867
Local:           -4.789287
--------------------------
Free energy:   -186.968217
Extrapolated:  -185.163283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45531    1.39843
  0   481     -0.44926    1.37271
  0   482     -0.44218    1.34181
  0   483     -0.42244    1.25189

  1   480     -0.39879    1.13829
  1   481     -0.39083    1.09906
  1   482     -0.37572    1.02382
  1   483     -0.36116    0.95110


Fermi level: -0.37095

No gap

Forces in eV/Ang:
  0 Pd    0.04504   -0.00300   -0.00589
  1 Pd    0.02161   -0.01191   -0.01659
  2 Au    0.00301   -0.01284   -0.05043
  3 Au    0.00472    0.01028   -0.03526
  4 Pd   -0.05627    0.00061   -0.03643
  5 Pd   -0.02828    0.01674   -0.03510
  6 Pd    0.03012   -0.00643   -0.02969
  7 Au    0.02077   -0.01665   -0.02655
  8 Au    0.02293    0.00530    0.01073
  9 Au   -0.02584   -0.02470    0.01697
 10 Pd   -0.07186    0.00197    0.00023
 11 Au    0.00075    0.02120    0.01429
 12 Pd   -0.02151   -0.00958    0.02963
 13 Pd    0.00057    0.02041    0.03365
 14 Pd   -0.00178   -0.00671    0.02228
 15 Pd   -0.01188    0.00088   -0.00256
 16 Pd    0.01023   -0.02108   -0.00477
 17 Pd    0.01127   -0.01244   -0.00667
 18 Pd    0.00110   -0.01358   -0.00469
 19 Pd    0.02901    0.00478    0.00962
 20 Pd    0.00987    0.00759   -0.05029
 21 Au   -0.00485    0.01991    0.00055
 22 Pd    0.07397   -0.02963    0.01430
 23 Pd    0.03252   -0.02494    0.01332
 24 Pd    0.02489   -0.01976   -0.00254
 25 Pd    0.02806    0.00421   -0.02028
 26 Pd    0.00034    0.01148   -0.02562
 27 Au   -0.00232    0.01428   -0.02988
 28 Pd   -0.01449   -0.00618    0.02082
 29 Pd   -0.00437    0.01226    0.02590
 30 Pd   -0.00009    0.01399    0.01886
 31 Pd    0.00041    0.00157    0.02249
 32 Pd   -0.04029   -0.00607   -0.01449
 33 Pd   -0.02407    0.01911   -0.01056
 34 Pd   -0.00249   -0.00727   -0.02451
 35 Pd    0.00490    0.02672   -0.01040
 36 Pd    0.03671    0.01027    0.01860
 37 Pd    0.05413    0.02433    0.01996
 38 Pd   -0.01486    0.04829   -0.00006
 39 Pd   -0.04095    0.01675    0.02510
 40 Pd   -0.01817    0.05860    0.00329
 41 Pd   -0.00170    0.04913    0.00178
 42 Pd    0.06312   -0.00692   -0.00699
 43 Au    0.03156   -0.00179    0.02217
 44 Pd    0.00004   -0.00069    0.00166
 45 Pd    0.00463   -0.00380    0.01363
 46 Pd    0.01572   -0.00810    0.01540
 47 Pd   -0.00157    0.00174    0.03094
 48 Au   -0.00594    0.00308   -0.04389
 49 Au   -0.00791    0.02190   -0.02368
 50 Pd   -0.00514    0.00395    0.01322
 51 Pd   -0.02302   -0.00462   -0.01668
 52 Pd   -0.00406   -0.02846    0.02536
 53 Pd   -0.01097   -0.04750    0.02671
 54 Pd   -0.07009   -0.00027    0.00573
 55 Pd   -0.01362    0.01577   -0.03363
 56 Pd   -0.04335   -0.01630    0.00034
 57 Pd   -0.06896   -0.01811    0.01660
 58 Au    0.01679   -0.05472    0.04196
 59 Pd    0.03428   -0.02492    0.02211
 60 Pd    0.00480    0.00797    0.01095
 61 Pd   -0.00960   -0.01112    0.01658
 62 Pd    0.00135   -0.00828    0.03252
 63 Pd    0.00425   -0.00447    0.02130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.655047   -0.009425    9.989224    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.086406    2.479537    9.977484    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.527591   -0.002214    9.859514    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.966990    2.478640    9.870231    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379204    3.251655   12.287261    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.989329    0.820732   12.284661    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542365    3.295313   12.275053    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.102175    0.818379   12.296007    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.536756    1.622104   14.667382    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.980276    4.101501   14.649283    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.410726    1.619006   14.639171    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.823003    4.084394   14.668252    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230227    4.922402   16.984235    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801505    2.436341   16.981953    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383582    4.935299   17.004840    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.978771    2.449055   16.997405    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527523    4.946369    9.994542    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953460    7.386749   10.008379    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358314    4.925214    9.979649    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.754867    7.387854    9.984318    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224898    8.192946   12.306049    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.792826    5.741452   12.299512    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.345894    8.197834   12.333373    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.941521    5.745400   12.296803    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390444    6.585452   14.655358    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773523    8.994343   14.650155    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219390    6.552802   14.656803    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.645681    8.993485   14.651265    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392157    0.003100   16.975522    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637935    7.359187   16.985817    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523584   -0.019242   17.002562    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796232    7.367813   16.965020    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.427085   -0.002781   10.007909    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.821122    2.428269   10.011514    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866912    0.003549   10.015235    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.295873    2.424478   10.004856    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.678796    3.284079   12.316819    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.258364    0.816384   12.332567    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.232117    3.250638   12.315089    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806177    0.814673   12.338654    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224065    1.621187   14.638457    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626274    4.093911   14.641383    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.664374    1.626730   14.647630    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.086526    4.094313   14.650805    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.534729    4.917532   17.003217    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.097826    2.448914   17.002488    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.684327    4.923561   16.981860    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270144    2.460832   16.945961    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.220286    4.878357    9.869350    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.664438    7.363493    9.902998    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.726562    4.897963   10.010414    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.161038    7.381033   10.008902    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538250    8.208180   12.315280    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113422    5.744369   12.304608    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.075323    8.186997   12.315328    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648953    5.729006   12.324910    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.033232    6.552949   14.638976    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481805    9.028191   14.630484    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.538382    6.589294   14.648088    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964007    9.026063   14.631748    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695458   -0.000256   16.943567    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.964893    7.389071   16.976077    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866914   -0.002826   16.933384    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103395    7.384462   16.963711    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:53:14  -185.607722  -2.85
iter:   2 23:55:53  -185.379938  -2.90  -2.49
iter:   3 23:58:24  -185.202037c -3.86  -2.75
iter:   4 00:01:03  -185.199928c -4.50  -2.99
iter:   5 00:03:43  -185.182211c -4.84  -3.04
iter:   6 00:06:26  -185.176682c -4.94  -3.24
iter:   7 00:09:08  -185.175566c -5.11  -3.45
iter:   8 00:11:50  -185.174950c -5.52  -3.59
iter:   9 00:14:33  -185.174773c -6.05  -3.69
iter:  10 00:17:14  -185.175923c -5.73  -3.75
iter:  11 00:19:56  -185.175487c -5.89  -3.66
iter:  12 00:22:37  -185.174457c -6.24  -3.77
iter:  13 00:25:19  -185.174572c -6.69  -4.04c
iter:  14 00:28:00  -185.174381c -6.91  -4.11c
iter:  15 00:30:42  -185.174289c -6.90  -4.15c
iter:  16 00:33:24  -185.174254c -6.96  -4.31c
iter:  17 00:36:06  -185.174284c -6.98  -4.26c
iter:  18 00:38:47  -185.174120c -7.23  -4.20c
iter:  19 00:41:09  -185.174168c -7.52c -4.47c

Converged after 19 iterations.

Dipole moment: (-25.584872, 1.370911, 0.043129) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -331.898860
Potential:      +52.757643
External:        +0.000000
XC:            +100.564232
Entropy (-ST):   -3.605062
Local:           -4.794652
--------------------------
Free energy:   -186.976700
Extrapolated:  -185.174168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45750    1.39770
  0   481     -0.45172    1.37309
  0   482     -0.44552    1.34611
  0   483     -0.42427    1.24941

  1   480     -0.40032    1.13421
  1   481     -0.39269    1.09655
  1   482     -0.37772    1.02200
  1   483     -0.36294    0.94819


Fermi level: -0.37332

No gap

Forces in eV/Ang:
  0 Pd    0.03155   -0.00165   -0.00213
  1 Pd    0.02023   -0.00145   -0.01220
  2 Au    0.01044    0.00071   -0.02499
  3 Au    0.00588   -0.00292    0.00073
  4 Pd   -0.03304    0.00513   -0.00353
  5 Pd   -0.01325    0.01823   -0.02475
  6 Pd    0.01270   -0.00004   -0.02360
  7 Au    0.01222    0.00227   -0.00629
  8 Au   -0.00267   -0.01312   -0.01167
  9 Au    0.02795   -0.01912   -0.00315
 10 Pd   -0.02078    0.01528   -0.00228
 11 Au   -0.02507   -0.00427   -0.00278
 12 Pd   -0.01194    0.00033    0.00600
 13 Pd   -0.00989    0.00715    0.00598
 14 Pd   -0.01377   -0.01123    0.00434
 15 Pd   -0.01059    0.00215    0.00996
 16 Pd    0.00509   -0.01296    0.01547
 17 Pd    0.00621   -0.01370    0.01729
 18 Pd    0.00647   -0.00430   -0.00612
 19 Pd    0.02382   -0.01112   -0.01248
 20 Pd    0.00756   -0.00162   -0.01949
 21 Au   -0.01181    0.00287    0.00352
 22 Pd    0.03125   -0.01627    0.00119
 23 Pd    0.01214   -0.00841    0.00074
 24 Pd    0.01866   -0.00688    0.01426
 25 Pd    0.02310   -0.01222   -0.00044
 26 Pd    0.00560    0.03185   -0.00936
 27 Au   -0.01777   -0.01067   -0.01590
 28 Pd   -0.00874    0.00358    0.00612
 29 Pd   -0.01129    0.00904   -0.01154
 30 Pd    0.00184    0.01734   -0.00460
 31 Pd   -0.00543    0.01045   -0.00630
 32 Pd   -0.02803    0.00593   -0.01205
 33 Pd   -0.02076    0.00928   -0.00636
 34 Pd   -0.00176   -0.00179    0.01834
 35 Pd   -0.00675    0.02961    0.00827
 36 Pd    0.03064    0.01107    0.00995
 37 Pd    0.00605    0.01051    0.01136
 38 Pd   -0.00787    0.01006   -0.00105
 39 Pd   -0.00646    0.00704    0.00394
 40 Pd   -0.00644    0.01194   -0.00203
 41 Pd    0.02440    0.02629    0.00145
 42 Pd    0.02392    0.00065    0.00449
 43 Au   -0.02700   -0.00849    0.00538
 44 Pd    0.00722   -0.00642    0.03187
 45 Pd    0.00654   -0.00444    0.00497
 46 Pd    0.00888   -0.00895   -0.00076
 47 Pd    0.01186   -0.00983    0.00837
 48 Au   -0.00818    0.00751   -0.00847
 49 Au   -0.00112    0.00999   -0.01125
 50 Pd    0.00063    0.00491    0.01186
 51 Pd   -0.02767   -0.01410    0.01376
 52 Pd   -0.00471   -0.01867    0.02597
 53 Pd    0.00250   -0.02014    0.00410
 54 Pd   -0.02394   -0.00323   -0.00594
 55 Pd    0.00942    0.00307   -0.01987
 56 Pd   -0.02857   -0.01415    0.00002
 57 Pd   -0.01139   -0.01447    0.00943
 58 Au    0.00148    0.01721    0.00042
 59 Pd   -0.00502   -0.00531    0.00838
 60 Pd    0.00489    0.00466    0.00106
 61 Pd    0.00370   -0.01357    0.00861
 62 Pd   -0.00777    0.00710    0.01129
 63 Pd    0.00593   -0.00498    0.01784

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    48.559    48.558   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    216.932   216.932   1.0% |
Hamiltonian:                                29.078     0.114   0.0% |
 Atomic:                                     6.939     5.554   0.0% |
  XC Correction:                             1.386     1.386   0.0% |
 Calculate atomic Hamiltonians:             16.188    16.188   0.1% |
 Communicate:                                0.013     0.013   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 5.748     5.748   0.0% |
LCAO initialization:                       279.385     0.367   0.0% |
 LCAO eigensolver:                          11.878     0.007   0.0% |
  Calculate projections:                     0.198     0.198   0.0% |
  DenseAtomicCorrection:                     0.112     0.112   0.0% |
  Distribute overlap matrix:                 1.850     1.850   0.0% |
  Orbital Layouts:                           1.974     1.974   0.0% |
  Potential matrix:                          7.596     7.596   0.0% |
  Sum over cells:                            0.141     0.141   0.0% |
 LCAO to grid:                             264.518   264.518   1.2% |
 Set positions (LCAO WFS):                   2.622     0.931   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.230     1.230   0.0% |
  ST tci:                                    0.369     0.369   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                0.863     0.863   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               20726.170   921.716   4.3% |-|
 Davidson:                               17591.215  3229.397  15.1% |-----|
  Apply H:                                1501.298  1471.836   6.9% |--|
   HMM T:                                   29.463    29.463   0.1% |
  Subspace diag:                          2854.321     0.042   0.0% |
   calc_h_matrix:                         2032.442   527.442   2.5% ||
    Apply H:                              1505.000  1470.599   6.9% |--|
     HMM T:                                 34.401    34.401   0.2% |
   diagonalize:                             73.703    73.703   0.3% |
   rotate_psi:                             748.133   748.133   3.5% ||
  calc. matrices:                         6158.266  3220.897  15.1% |-----|
   Apply H:                               2937.370  2877.632  13.5% |----|
    HMM T:                                  59.738    59.738   0.3% |
  diagonalize:                            2368.573  2368.573  11.1% |---|
  rotate_psi:                             1479.360  1479.360   6.9% |--|
 Density:                                 1427.437     0.008   0.0% |
  Atomic density matrices:                   3.848     3.848   0.0% |
  Mix:                                     530.432   530.432   2.5% ||
  Multipole moments:                         0.172     0.172   0.0% |
  Pseudo density:                          892.977   892.970   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              729.575     3.056   0.0% |
  Atomic:                                  153.152   115.706   0.5% |
   XC Correction:                           37.447    37.447   0.2% |
  Calculate atomic Hamiltonians:           432.638   432.638   2.0% ||
  Communicate:                               0.083     0.083   0.0% |
  Poisson:                                   1.678     1.678   0.0% |
  XC 3D grid:                              138.968   138.968   0.6% |
 Orthonormalize:                            56.226     0.003   0.0% |
  calc_s_matrix:                             9.989     9.989   0.0% |
  inverse-cholesky:                          1.196     1.196   0.0% |
  projections:                              31.923    31.923   0.1% |
  rotate_psi_s:                             13.116    13.116   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      81.042    81.042   0.4% |
-------------------------------------------------------------------
Total:                                             21382.097 100.0%

Memory usage: 2.09 GiB
Date: Tue Mar 28 00:41:48 2023
