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

User:   lacmarco@node049.cluster
Date:   Mon Mar 27 17:10:22 2023
Arch:   x86_64
Pid:    8933
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 ...

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

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

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: 251.39 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     Au    PPd    PPd    Au     Pd       
                                                            
            Pd     Au    PPd    AAu    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Pd    PAu    PAu    PPd    Pd               
           Au    APd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Au     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 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    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 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 Au    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 Au     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 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 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 17:19:06  -241.282442
iter:   2 17:22:09  -224.180752  -1.32  -1.20
iter:   3 17:25:08  -208.428462  -1.31  -1.27
iter:   4 17:27:51  -196.790633  -0.64  -1.36
iter:   5 17:30:43  -200.917576  -1.63  -1.72
iter:   6 17:33:25  -189.142489  -2.04  -1.70
iter:   7 17:36:03  -187.678138  -2.34  -1.85
iter:   8 17:38:55  -187.300166  -2.44  -1.95
iter:   9 17:41:46  -186.829087  -2.49  -2.03
iter:  10 17:44:38  -186.534655  -2.88  -2.11
iter:  11 17:47:26  -186.592022c -3.23  -2.19
iter:  12 17:50:14  -186.391639c -3.22  -2.22
iter:  13 17:53:01  -186.043630  -3.12  -2.27
iter:  14 17:55:45  -185.976000c -3.27  -2.41
iter:  15 17:58:32  -185.872641c -3.60  -2.55
iter:  16 18:01:26  -185.805557c -3.87  -2.56
iter:  17 18:04:19  -185.805833c -3.93  -2.68
iter:  18 18:07:10  -185.759251c -4.31  -2.73
iter:  19 18:10:00  -185.739223c -4.28  -2.84
iter:  20 18:12:51  -185.733312c -4.11  -2.95
iter:  21 18:15:42  -185.735866c -4.80  -3.07
iter:  22 18:18:33  -185.726768c -4.72  -3.05
iter:  23 18:21:22  -185.727588c -4.89  -3.15
iter:  24 18:24:13  -185.731052c -4.97  -3.19
iter:  25 18:27:04  -185.723690c -5.27  -3.19
iter:  26 18:29:54  -185.723378c -5.52  -3.36
iter:  27 18:32:44  -185.723094c -5.08  -3.53
iter:  28 18:35:32  -185.722654c -5.74  -3.66
iter:  29 18:38:23  -185.722363c -6.15  -3.74
iter:  30 18:41:15  -185.722171c -6.06  -3.92
iter:  31 18:44:05  -185.722048c -6.44  -4.01c
iter:  32 18:46:55  -185.722023c -6.52  -4.07c
iter:  33 18:49:46  -185.721924c -6.85  -4.26c
iter:  34 18:52:38  -185.721926c -6.84  -4.38c
iter:  35 18:55:28  -185.721882c -7.24  -4.33c
iter:  36 18:58:21  -185.721820c -7.65c -4.51c

Converged after 36 iterations.

Dipole moment: (-30.674696, -0.191555, 0.007870) |e|*Ang

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

Kinetic:       -314.555548
Potential:      +37.583748
External:        +0.000000
XC:             +97.744255
Entropy (-ST):   -3.668163
Local:           -4.660194
--------------------------
Free energy:   -187.555901
Extrapolated:  -185.721820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45934    1.42336
  0   481     -0.44706    1.37171
  0   482     -0.43089    1.30000
  0   483     -0.41438    1.22317

  1   480     -0.38335    1.07169
  1   481     -0.36975    1.00383
  1   482     -0.36401    0.97517
  1   483     -0.35286    0.91956


Fermi level: -0.36898

No gap

Forces in eV/Ang:
  0 Au    0.12849   -0.04986   -0.58552
  1 Pd    0.06936   -0.02804   -0.07655
  2 Pd    0.16746   -0.02877    0.08046
  3 Pd   -0.15179   -0.09197   -0.19185
  4 Au    0.08116    0.06467    0.20284
  5 Pd   -0.02144   -0.23363   -0.09867
  6 Au   -0.19640   -0.01627    0.00988
  7 Pd    0.26761   -0.12164    0.04341
  8 Pd    0.17786   -0.03991   -0.05605
  9 Pd    0.02621   -0.09132    0.05270
 10 Pd   -0.00365   -0.01140   -0.04234
 11 Pd    0.16718    0.02941   -0.05942
 12 Pd    0.12177    0.12155   -0.07259
 13 Au   -0.01604    0.01139    0.40279
 14 Pd    0.07974    0.02681    0.06094
 15 Pd    0.07347   -0.08130   -0.01636
 16 Pd    0.10914    0.10308   -0.06356
 17 Pd   -0.08036   -0.16285    0.08479
 18 Pd   -0.04416    0.24565   -0.05972
 19 Pd    0.06060   -0.14412    0.09408
 20 Pd   -0.03490   -0.03662   -0.08354
 21 Pd    0.16128    0.13313   -0.07615
 22 Pd    0.09707   -0.20519    0.06057
 23 Pd   -0.07710    0.28734   -0.06667
 24 Au    0.02479    0.04032    0.00067
 25 Pd    0.02485   -0.04831   -0.06227
 26 Pd    0.08683   -0.15044   -0.06803
 27 Au   -0.00636    0.00169   -0.01038
 28 Pd    0.01101   -0.09069    0.02717
 29 Pd   -0.00736   -0.10859    0.00786
 30 Pd    0.01029   -0.10188    0.05511
 31 Pd    0.05864    0.02963    0.03123
 32 Pd   -0.08073   -0.15055    0.08432
 33 Au    0.10793   -0.05519   -0.60885
 34 Pd   -0.15445   -0.16192   -0.06717
 35 Pd   -0.00322    0.09929   -0.11579
 36 Pd   -0.07080    0.14395    0.06865
 37 Au   -0.24998    0.01289    0.03197
 38 Pd    0.15617    0.21546    0.23285
 39 Pd   -0.05501   -0.28900    0.20504
 40 Pd   -0.14179   -0.03976   -0.04346
 41 Pd   -0.10296    0.21090   -0.07720
 42 Au   -0.04809   -0.03306   -0.00972
 43 Pd   -0.09627    0.26231   -0.21159
 44 Au    0.06960    0.15906    0.45083
 45 Au    0.02732   -0.10504    0.61320
 46 Pd   -0.23925    0.15812   -0.06376
 47 Pd   -0.08379    0.05413    0.06728
 48 Pd   -0.03910    0.11750    0.04488
 49 Pd   -0.06506    0.13010    0.12530
 50 Au   -0.02394   -0.00298   -0.44411
 51 Pd    0.09914    0.12659    0.08850
 52 Pd   -0.13597   -0.14404    0.05452
 53 Pd    0.02477    0.22571    0.20509
 54 Pd    0.07909   -0.00169   -0.04959
 55 Pd   -0.11744    0.03356    0.22913
 56 Pd    0.05687   -0.13845   -0.09003
 57 Pd    0.15896   -0.03713   -0.06255
 58 Pd   -0.16608    0.16054   -0.18314
 59 Pd   -0.19725   -0.11171    0.07963
 60 Pd   -0.06738   -0.18764    0.05788
 61 Pd   -0.01441    0.13658    0.04038
 62 Pd    0.04253   -0.15065   -0.08060
 63 Pd   -0.04590    0.11043   -0.08451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715121   -0.004986    9.941448    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127972    2.454568    9.992345    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556547   -0.002877   10.008046    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943386    2.448175    9.980815    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.385445    3.282963   12.337117    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956421    0.795761   12.306965    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.520161    3.274869   12.317821    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.147798    0.806960   12.321174    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557587    1.634257   14.628060    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961186    4.086488   14.638935    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376964    1.637108   14.629431    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.812812    4.098561   14.627724    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227035    4.926900   16.943239    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.794489    2.458511   16.990777    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385303    4.917425   16.956591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965912    2.449242   16.948861    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550714    4.925052    9.993644    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950529    7.355831   10.008479    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372914    4.939309    9.994028    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802153    7.357704   10.009408    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211369    8.187578   12.308479    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812222    5.747182   12.309217    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387036    8.170721   12.322889    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950855    5.762603   12.310165    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.379809    6.557024   14.633732    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.798579    9.005533   14.627438    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223542    6.537948   14.626863    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.632987    9.010534   14.632627    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378430   -0.009069   16.953215    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632887    7.361257   16.951284    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540829   -0.010188   16.956009    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801957    7.375080   16.953621    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369257   -0.015055   10.008432    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.806887    2.451853    9.939115    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849298   -0.016192    9.993283    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283186    2.467301    9.988421    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695192    3.290892   12.323698    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.258509    0.820413   12.320029    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230475    3.298042   12.340117    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790592    0.790224   12.337337    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200679    1.634272   14.629319    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623327    4.116710   14.625945    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.697463    1.634942   14.632693    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111409    4.121851   14.612507    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.546761    4.930650   16.995581    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.123768    2.446868   17.011818    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678347    4.930557   16.944122    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275128    2.462785   16.957226    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210949    4.926495   10.004488    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627117    7.385127   10.012530    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.699878    4.914446    9.955589    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130950    7.384775   10.008850    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526203    8.176836   12.322285    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123514    5.756439   12.337342    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060296    8.191071   12.311873    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621878    5.737224   12.339745    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058074    6.539147   14.624662    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487047    9.006651   14.627411    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.523192    6.569046   14.615351    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.938840    8.999193   14.641628    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695534   -0.018764   16.956286    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957124    7.385774   16.954536    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868996   -0.015065   16.942438    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.116446    7.383159   16.942047    ( 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 19:02:39  -191.015955  -1.72
iter:   2 19:05:28  -187.733962  -1.89  -1.99
iter:   3 19:08:20  -186.220505  -2.89  -2.29
iter:   4 19:11:11  -186.085650  -3.36  -2.59
iter:   5 19:14:03  -186.396083c -3.32  -2.67
iter:   6 19:16:53  -186.009234c -3.57  -2.43
iter:   7 19:19:45  -185.967710c -4.10  -2.81
iter:   8 19:22:36  -185.956810c -4.03  -2.96
iter:   9 19:25:27  -185.953584c -4.43  -3.09
iter:  10 19:28:18  -185.951937c -5.01  -3.18
iter:  11 19:31:10  -185.957319c -5.01  -3.24
iter:  12 19:34:04  -185.953985c -5.01  -3.18
iter:  13 19:36:57  -185.947442c -4.90  -3.25
iter:  14 19:39:50  -185.947375c -5.58  -3.48
iter:  15 19:42:43  -185.946852c -5.78  -3.55
iter:  16 19:45:36  -185.946826c -5.82  -3.62
iter:  17 19:48:28  -185.947538c -5.84  -3.70
iter:  18 19:51:16  -185.946644c -5.99  -3.62
iter:  19 19:54:04  -185.946153c -6.17  -3.74
iter:  20 19:56:54  -185.946308c -6.01  -3.91
iter:  21 19:59:44  -185.946097c -6.36  -4.02c
iter:  22 20:02:34  -185.946176c -6.53  -4.10c
iter:  23 20:05:24  -185.946202c -6.87  -4.18c
iter:  24 20:08:13  -185.946204c -7.16  -4.19c
iter:  25 20:11:03  -185.946204c -7.26  -4.21c
iter:  26 20:13:53  -185.946262c -7.10  -4.32c
iter:  27 20:16:33  -185.946254c -7.41c -4.40c

Converged after 27 iterations.

Dipole moment: (-29.520062, 3.453306, 0.009595) |e|*Ang

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

Kinetic:       -325.775746
Potential:      +46.946109
External:        +0.000000
XC:             +99.399612
Entropy (-ST):   -3.665541
Local:           -4.683458
--------------------------
Free energy:   -187.779025
Extrapolated:  -185.946254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46520    1.42504
  0   481     -0.45094    1.36486
  0   482     -0.43439    1.29108
  0   483     -0.41636    1.20659

  1   480     -0.38881    1.07175
  1   481     -0.37572    1.00640
  1   482     -0.36700    0.96280
  1   483     -0.36005    0.92819


Fermi level: -0.37444

No gap

Forces in eV/Ang:
  0 Au    0.01371   -0.03967   -0.20179
  1 Pd    0.00487   -0.01654   -0.02676
  2 Pd    0.05173   -0.03213   -0.01100
  3 Pd    0.00766   -0.00153   -0.01800
  4 Au    0.04342   -0.00832   -0.17950
  5 Pd    0.05688   -0.02736   -0.06199
  6 Au    0.03116    0.04805   -0.06241
  7 Pd   -0.06623   -0.10029   -0.05439
  8 Pd   -0.02495    0.04579    0.08556
  9 Pd   -0.05107    0.06565    0.08648
 10 Pd    0.05683   -0.02350    0.06093
 11 Pd    0.03787    0.00046    0.09258
 12 Pd    0.01129    0.05068   -0.02042
 13 Au    0.01033   -0.00038    0.20570
 14 Pd    0.06983    0.03294    0.00438
 15 Pd    0.01942   -0.04251   -0.00753
 16 Pd    0.00864    0.03138    0.00622
 17 Pd   -0.01477    0.00912    0.02790
 18 Pd   -0.01130    0.02748    0.02357
 19 Pd    0.01405   -0.02566    0.01136
 20 Pd    0.02434   -0.04277    0.01466
 21 Pd    0.01845    0.01791   -0.01061
 22 Pd   -0.01341    0.09276   -0.06276
 23 Pd   -0.01071    0.01128    0.02470
 24 Au   -0.01767   -0.05970    0.05920
 25 Pd    0.00194   -0.02730   -0.00636
 26 Pd    0.01434    0.03459   -0.00138
 27 Au    0.05889   -0.10084    0.00549
 28 Pd    0.01681   -0.05155   -0.01479
 29 Pd   -0.00138   -0.02268   -0.02474
 30 Pd   -0.00204   -0.06774    0.01977
 31 Pd    0.04609    0.00242   -0.00446
 32 Pd   -0.00748   -0.03278    0.03048
 33 Au   -0.02382   -0.00422   -0.17302
 34 Pd   -0.02946   -0.07589   -0.00445
 35 Pd    0.00626    0.01122   -0.01108
 36 Pd   -0.04528    0.06584   -0.07273
 37 Au    0.05795   -0.09389   -0.17643
 38 Pd   -0.02673    0.02441   -0.04316
 39 Pd   -0.07146   -0.00686   -0.04231
 40 Pd   -0.09065    0.03644    0.10134
 41 Pd    0.00429   -0.01295    0.04531
 42 Au    0.04885    0.03970    0.10865
 43 Pd    0.01048    0.01722    0.15982
 44 Au   -0.02628    0.05560    0.16894
 45 Au   -0.00373    0.01216    0.22100
 46 Pd   -0.04003    0.02908   -0.06595
 47 Pd   -0.02898    0.01554   -0.02283
 48 Pd    0.00054    0.03769    0.04631
 49 Pd   -0.00071    0.00955    0.09587
 50 Au    0.02560    0.07592   -0.16199
 51 Pd    0.01608   -0.00289    0.03939
 52 Pd    0.01438    0.01372   -0.01554
 53 Pd   -0.08056    0.04902   -0.11210
 54 Pd   -0.02889   -0.06121    0.03656
 55 Pd    0.06393    0.06883   -0.04412
 56 Pd   -0.02075    0.06514   -0.01814
 57 Pd   -0.04392   -0.02726    0.01094
 58 Pd    0.00455   -0.02436    0.07051
 59 Pd   -0.02847   -0.03001   -0.03042
 60 Pd   -0.01747   -0.06731    0.00392
 61 Pd   -0.00771    0.01790    0.01355
 62 Pd   -0.00252   -0.02822   -0.03116
 63 Pd   -0.03825    0.04227   -0.07940

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.719116   -0.010535    9.907023    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129834    2.452119    9.987801    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.565696   -0.007155   10.008268    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.941444    2.446281    9.975137    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.392016    3.283202   12.320006    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962642    0.788214   12.297906    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.520123    3.280160   12.310739    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.145083    0.793013   12.315652    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558003    1.638843   14.636974    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955730    4.092427   14.649987    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383512    1.634159   14.635735    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.820342    4.099163   14.637393    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230623    4.935069   16.939507    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795393    2.458679   17.022245    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.394922    4.921760   16.958239    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969544    2.442775   16.947679    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553757    4.930629    9.993182    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947309    7.353852   10.013310    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370773    4.947094    9.995657    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804920    7.352026   10.012487    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213551    8.181915   12.308626    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.817381    5.751752   12.306561    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387288    8.177691   12.316713    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948169    5.769280   12.311797    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.378214    6.550826   14.640637    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799269    9.001452   14.625535    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226832    6.539166   14.625432    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.639724    8.998826   14.633072    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380593   -0.016764   16.952001    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632589    7.356589   16.948550    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540784   -0.019976   16.959339    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808418    7.375915   16.953685    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366878   -0.021682   10.013555    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.806128    2.450331    9.907605    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.842985   -0.028049    9.991511    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283855    2.470461    9.984971    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.688598    3.301244   12.316511    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.260589    0.809723   12.300086    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.230279    3.304906   12.339439    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.781246    0.784031   12.336239    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.187479    1.637773   14.640306    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621904    4.119139   14.629779    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702252    1.638947   14.645161    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110831    4.128752   14.627163    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.545000    4.940092   17.023666    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.123844    2.446323   17.048995    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.669220    4.936895   16.935253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270190    2.465605   16.955823    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210282    4.933076   10.010717    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625820    7.388668   10.026030    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702411    4.923229    9.928439    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134673    7.386801   10.015087    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525339    8.175744   12.321493    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114597    5.766360   12.328120    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058409    8.183913   12.315204    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627129    5.745864   12.338886    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056720    6.544147   14.620869    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.484901    9.002784   14.627517    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.520621    6.569207   14.620142    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.931843    8.993614   14.639573    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692242   -0.030104   16.957822    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955958    7.390408   16.956867    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869497   -0.021163   16.937306    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111136    7.390141   16.931225    ( 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 20:20:31  -188.061221  -2.25
iter:   2 20:23:16  -186.606549  -2.30  -2.19
iter:   3 20:25:57  -186.085437  -3.45  -2.55
iter:   4 20:28:37  -186.097204  -3.97  -2.78
iter:   5 20:31:19  -186.021429c -4.24  -2.75
iter:   6 20:34:02  -186.003265c -4.16  -2.99
iter:   7 20:36:43  -185.998052c -4.75  -3.17
iter:   8 20:39:26  -185.995817c -4.62  -3.28
iter:   9 20:42:09  -185.995421c -5.24  -3.43
iter:  10 20:44:40  -185.995782c -5.56  -3.51
iter:  11 20:47:21  -185.996904c -5.56  -3.51
iter:  12 20:50:05  -185.994678c -5.67  -3.46
iter:  13 20:52:50  -185.994161c -5.74  -3.70
iter:  14 20:55:35  -185.994193c -6.04  -3.78
iter:  15 20:58:31  -185.994161c -6.43  -3.87
iter:  16 21:01:24  -185.994168c -6.50  -3.92
iter:  17 21:04:17  -185.994627c -6.19  -3.95
iter:  18 21:07:08  -185.994062c -6.35  -3.81
iter:  19 21:09:57  -185.993930c -6.79  -4.14c
iter:  20 21:12:46  -185.993916c -7.07  -4.26c
iter:  21 21:15:35  -185.993883c -7.18  -4.34c
iter:  22 21:18:15  -185.993897c -7.18  -4.39c
iter:  23 21:21:01  -185.993891c -7.26  -4.40c
iter:  24 21:23:55  -185.993878c -7.70c -4.42c

Converged after 24 iterations.

Dipole moment: (-27.605634, 5.847607, 0.009331) |e|*Ang

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

Kinetic:       -329.505929
Potential:      +49.975772
External:        +0.000000
XC:            +100.082602
Entropy (-ST):   -3.665165
Local:           -4.713740
--------------------------
Free energy:   -187.826461
Extrapolated:  -185.993878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46953    1.42571
  0   481     -0.45555    1.36680
  0   482     -0.43621    1.28033
  0   483     -0.41837    1.19624

  1   480     -0.39322    1.07298
  1   481     -0.38001    1.00706
  1   482     -0.36895    0.95179
  1   483     -0.36452    0.92969


Fermi level: -0.37860

No gap

Forces in eV/Ang:
  0 Au    0.00280   -0.01494   -0.12349
  1 Pd   -0.01918   -0.00790   -0.00605
  2 Pd   -0.01296   -0.01525   -0.03792
  3 Pd    0.02858    0.01603   -0.01672
  4 Au    0.00554   -0.00802   -0.04447
  5 Pd   -0.00696    0.05287    0.04608
  6 Au    0.01059   -0.00145    0.03629
  7 Pd   -0.06751    0.01771   -0.03324
  8 Pd   -0.03390    0.01633    0.03532
  9 Pd   -0.01964    0.01455    0.02184
 10 Pd    0.00275    0.03886    0.02494
 11 Pd   -0.05119   -0.03557    0.04023
 12 Pd   -0.01943    0.00927    0.03376
 13 Au   -0.00242   -0.00143    0.13262
 14 Pd    0.01961    0.00274    0.03488
 15 Pd   -0.00331   -0.00254    0.01599
 16 Pd   -0.01241   -0.00577   -0.00725
 17 Pd    0.01716    0.04299   -0.01170
 18 Pd   -0.00180   -0.02147    0.00294
 19 Pd   -0.00717    0.02414   -0.02371
 20 Pd    0.00178    0.00357    0.04937
 21 Pd   -0.04188   -0.01367    0.06276
 22 Pd   -0.01368    0.05125   -0.03860
 23 Pd    0.01362   -0.04509    0.06801
 24 Au    0.00334   -0.00906   -0.01219
 25 Pd   -0.00480    0.00179   -0.00094
 26 Pd   -0.02785    0.02604   -0.00871
 27 Au   -0.01971    0.04129   -0.00458
 28 Pd    0.00279   -0.01006    0.01041
 29 Pd    0.00219    0.00986    0.02108
 30 Pd   -0.00163   -0.02110   -0.00294
 31 Pd    0.01885   -0.00409    0.00597
 32 Pd    0.02864    0.00016   -0.02226
 33 Au   -0.00687   -0.00686   -0.07424
 34 Pd   -0.00014    0.00184   -0.03102
 35 Pd    0.00029   -0.00403   -0.01144
 36 Pd    0.00904    0.00093   -0.03547
 37 Au    0.04812    0.03556   -0.01940
 38 Pd   -0.03163   -0.07014   -0.06163
 39 Pd    0.01694    0.06447   -0.06203
 40 Pd    0.02171    0.00230    0.00032
 41 Pd    0.03557   -0.04587   -0.01045
 42 Au    0.00205    0.01293   -0.00520
 43 Pd    0.03360   -0.03369    0.10877
 44 Au   -0.01583    0.00013    0.10108
 45 Au   -0.00652    0.01323    0.11417
 46 Pd    0.03079   -0.01230   -0.01063
 47 Pd    0.00424   -0.00357    0.00364
 48 Pd    0.02118   -0.01510    0.01190
 49 Pd    0.02139   -0.02283    0.01496
 50 Au    0.01462    0.02679   -0.09256
 51 Pd   -0.01850   -0.01974   -0.01993
 52 Pd    0.01343    0.03039    0.01598
 53 Pd   -0.03619   -0.06296   -0.06471
 54 Pd   -0.00762   -0.00962    0.03172
 55 Pd    0.06041   -0.01152   -0.06093
 56 Pd    0.00104    0.00679   -0.01180
 57 Pd   -0.02936    0.00655   -0.02254
 58 Pd    0.01105   -0.06889    0.06493
 59 Pd    0.03104    0.04804   -0.07402
 60 Pd    0.00716    0.00039   -0.00624
 61 Pd    0.00189   -0.02681    0.02837
 62 Pd   -0.01028    0.01927    0.00410
 63 Pd   -0.02403   -0.00710   -0.01763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.721695   -0.014579    9.875731    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128407    2.450116    9.985028    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568063   -0.010690   10.003955    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943448    2.447107    9.969718    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.395372    3.282718   12.310514    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963446    0.791086   12.300470    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.519985    3.281448   12.313455    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137426    0.790170   12.309925    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555035    1.642081   14.643907    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951684    4.095441   14.656634    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385835    1.638303   14.640611    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.817170    4.094881   14.645176    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230093    4.939717   16.942265    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795223    2.458630   17.052427    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.401049    4.923646   16.963815    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970781    2.439845   16.949304    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553890    4.932362    9.991591    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947972    7.357662   10.013891    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369543    4.948531    9.996076    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805284    7.352369   10.011023    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214178    8.180382   12.314537    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.814671    5.752369   12.313446    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386312    8.184978   12.310214    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948553    5.767587   12.320750    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.378363    6.548061   14.641129    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.799037    9.000074   14.624349    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224830    6.541805   14.623321    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.639119    9.000732   14.632522    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381702   -0.021132   16.953216    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632731    7.355631   16.950563    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540634   -0.026523   16.960390    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.813323    7.375858   16.954734    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369310   -0.024841   10.012827    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805828    2.448535    9.883516    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.839851   -0.032663    9.986359    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284071    2.471659    9.981515    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687239    3.305627   12.310181    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.265631    0.811269   12.291718    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.227257    3.299407   12.332907    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780217    0.788415   12.329310    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.185235    1.638830   14.643347    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625367    4.115460   14.628965    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.703604    1.641612   14.648185    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114342    4.128437   14.644326    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.542917    4.944210   17.049032    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.123219    2.447089   17.080109    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.668656    4.938423   16.930663    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268600    2.466410   16.956400    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212571    4.933994   10.014528    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627744    7.387739   10.033076    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.704924    4.929408    9.904534    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134131    7.385794   10.015038    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525793    8.178305   12.323785    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.107306    5.762815   12.318371    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057443    8.180457   12.320016    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635784    5.747228   12.332361    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056888    6.545486   14.617462    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481608    9.002185   14.624089    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.520010    6.561410   14.628744    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.932284    8.997392   14.629798    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.691665   -0.034951   16.957915    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955741    7.389337   16.961633    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868621   -0.021641   16.935664    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105996    7.392181   16.924956    ( 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 21:28:10  -186.383049  -2.76
iter:   2 21:31:05  -186.264944  -2.98  -2.52
iter:   3 21:33:56  -186.413767c -3.52  -2.69
iter:   4 21:36:44  -186.027020c -4.02  -2.50
iter:   5 21:39:32  -186.020958c -4.77  -3.16
iter:   6 21:42:26  -186.017717c -4.76  -3.30
iter:   7 21:45:24  -186.016854c -5.19  -3.47
iter:   8 21:48:22  -186.016347c -5.50  -3.57
iter:   9 21:51:20  -186.016892c -5.87  -3.65
iter:  10 21:54:16  -186.018295c -5.76  -3.67
iter:  11 21:57:18  -186.015997c -5.80  -3.56
iter:  12 22:00:17  -186.016022c -6.18  -3.87
iter:  13 22:03:18  -186.015907c -6.58  -4.03c
iter:  14 22:06:16  -186.015805c -6.87  -4.09c
iter:  15 22:09:15  -186.015904c -6.76  -4.15c
iter:  16 22:12:13  -186.015915c -6.72  -4.13c
iter:  17 22:15:09  -186.015654c -6.92  -4.09c
iter:  18 22:18:06  -186.015683c -7.21  -4.37c
iter:  19 22:21:02  -186.015651c -7.53c -4.45c

Converged after 19 iterations.

Dipole moment: (-26.569777, 7.829552, 0.009915) |e|*Ang

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

Kinetic:       -334.639754
Potential:      +54.263186
External:        +0.000000
XC:            +100.924222
Entropy (-ST):   -3.661147
Local:           -4.732731
--------------------------
Free energy:   -187.846224
Extrapolated:  -186.015651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47332    1.42538
  0   481     -0.46051    1.37153
  0   482     -0.43829    1.27210
  0   483     -0.42127    1.19160

  1   480     -0.39718    1.07342
  1   481     -0.38386    1.00695
  1   482     -0.37120    0.94374
  1   483     -0.36759    0.92574


Fermi level: -0.38247

No gap

Forces in eV/Ang:
  0 Au   -0.01274    0.01903   -0.04229
  1 Pd   -0.01032    0.00057    0.01316
  2 Pd   -0.01627    0.00528   -0.00493
  3 Pd    0.00576    0.00344    0.00382
  4 Au   -0.01362   -0.01242    0.01329
  5 Pd   -0.03941    0.05966    0.03513
  6 Au   -0.00180   -0.02499    0.03351
  7 Pd   -0.01893    0.05554   -0.03870
  8 Pd   -0.04834    0.00702    0.02761
  9 Pd   -0.00169   -0.01909    0.02983
 10 Pd   -0.00087    0.05133    0.02050
 11 Pd   -0.02889   -0.05513    0.01978
 12 Pd   -0.00880   -0.02433    0.01953
 13 Au    0.00201   -0.00932    0.03332
 14 Pd   -0.02302   -0.01295    0.02952
 15 Pd   -0.01678    0.01456    0.01621
 16 Pd   -0.00122   -0.01923    0.00716
 17 Pd    0.01191    0.01410   -0.00267
 18 Pd    0.01069   -0.01383    0.00143
 19 Pd    0.00188    0.01192   -0.00730
 20 Pd   -0.01494    0.03242    0.00859
 21 Pd   -0.01595   -0.02951    0.03330
 22 Pd   -0.00827    0.01220   -0.03601
 23 Pd   -0.01030   -0.02886    0.02356
 24 Au   -0.01280    0.03778    0.00843
 25 Pd   -0.02050    0.03140   -0.00008
 26 Pd    0.00252   -0.02886   -0.00337
 27 Au   -0.02255    0.06532    0.01114
 28 Pd   -0.00461    0.02504    0.00811
 29 Pd    0.00313    0.01663    0.01763
 30 Pd   -0.00530    0.02740   -0.00422
 31 Pd   -0.01487   -0.00349    0.00779
 32 Pd    0.00870    0.01572   -0.01715
 33 Au    0.00207    0.00504   -0.02229
 34 Pd    0.02755    0.03398   -0.02249
 35 Pd    0.00706   -0.00805   -0.01998
 36 Pd    0.03362   -0.01005   -0.01983
 37 Au    0.02255    0.04439   -0.02273
 38 Pd   -0.02359   -0.04164   -0.02962
 39 Pd    0.03931    0.05678   -0.04204
 40 Pd    0.02182    0.00556   -0.00973
 41 Pd   -0.01031   -0.01702   -0.04307
 42 Au    0.02431    0.01280   -0.00191
 43 Pd    0.03030   -0.05898    0.04729
 44 Au    0.01334   -0.02840    0.04572
 45 Au   -0.00497   -0.01491    0.02228
 46 Pd    0.02879   -0.02461    0.02052
 47 Pd    0.01223   -0.01006    0.00674
 48 Pd    0.00360   -0.02619    0.00610
 49 Pd    0.00331   -0.00966   -0.02256
 50 Au    0.00214   -0.03324   -0.04776
 51 Pd   -0.00299   -0.00773   -0.02707
 52 Pd   -0.00103   -0.00236    0.01293
 53 Pd    0.03231   -0.07671   -0.00174
 54 Pd    0.01473    0.05140    0.00563
 55 Pd   -0.00989   -0.07379   -0.02495
 56 Pd   -0.01059   -0.02424   -0.01084
 57 Pd    0.00444    0.03162   -0.02870
 58 Pd    0.01409   -0.03057    0.02822
 59 Pd    0.02504    0.01965   -0.02206
 60 Pd    0.00697    0.02613   -0.01901
 61 Pd    0.00685   -0.01400   -0.00443
 62 Pd   -0.00082    0.01810   -0.00449
 63 Pd    0.00571   -0.01970    0.01558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.721379   -0.014100    9.854655    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126844    2.449179    9.985253    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568031   -0.011746   10.001980    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944548    2.447531    9.967655    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.395594    3.280891   12.306636    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959264    0.798987   12.304640    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.519692    3.279256   12.317767    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132004    0.794696   12.301917    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547509    1.644796   14.651308    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949315    4.094702   14.664600    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387496    1.646189   14.645971    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.813424    4.086045   14.651880    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229295    4.939117   16.945207    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.795596    2.457355   17.071445    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.401322    4.923145   16.969877    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969434    2.439902   16.951851    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554256    4.931145    9.992015    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949300    7.360464   10.014486    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370293    4.948326    9.996668    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806104    7.353200   10.010063    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212664    8.183466   12.317571    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812469    5.749225   12.319736    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384907    8.190047   12.302232    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946814    5.764160   12.327031    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.376381    6.551416   14.643568    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796248    9.003323   14.623664    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225095    6.538835   14.621973    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.636914    9.008436   14.633962    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381760   -0.020271   16.954513    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633159    7.356874   16.953174    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539849   -0.026348   16.960671    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.813831    7.375495   16.956144    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370875   -0.024720   10.011066    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805897    2.448431    9.867897    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.841665   -0.031319    9.981378    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285221    2.471430    9.977131    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.690392    3.307272   12.304321    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.270642    0.816136   12.282755    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.223034    3.293073   12.326687    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783809    0.796605   12.321187    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.185412    1.640493   14.644728    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624782    4.112366   14.623391    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.708157    1.644853   14.650881    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119517    4.121314   14.658534    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.543828    4.943091   17.067726    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.122352    2.445180   17.098813    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.670978    4.936523   16.930640    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268996    2.465726   16.957280    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213666    4.931728   10.017558    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628585    7.386693   10.034327    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.706407    4.928151    9.886162    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134155    7.384743   10.012297    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525653    8.178594   12.326147    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108069    5.752739   12.313621    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.058871    8.185325   12.322820    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.637944    5.738864   12.326760    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055256    6.543368   14.614300    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480855    9.005739   14.619087    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521352    6.554808   14.636075    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.934743    9.000366   14.623402    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.691915   -0.034678   16.955567    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956431    7.387824   16.962870    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868319   -0.020278   16.933704    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104337    7.391224   16.923416    ( 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 22:25:18  -186.414251  -2.81
iter:   2 22:28:14  -186.203646  -2.99  -2.53
iter:   3 22:31:10  -186.061749c -3.90  -2.80
iter:   4 22:34:05  -186.049931c -4.50  -2.97
iter:   5 22:37:02  -186.031970c -4.93  -3.04
iter:   6 22:40:00  -186.028452c -4.83  -3.30
iter:   7 22:42:57  -186.027290c -5.19  -3.46
iter:   8 22:45:59  -186.026832c -5.47  -3.59
iter:   9 22:49:02  -186.026868c -6.00  -3.68
iter:  10 22:52:02  -186.028629c -5.73  -3.73
iter:  11 22:55:03  -186.027139c -5.83  -3.57
iter:  12 22:58:03  -186.026472c -6.06  -3.75
iter:  13 23:01:02  -186.026486c -6.58  -4.02c
iter:  14 23:04:03  -186.026406c -6.90  -4.08c
iter:  15 23:07:04  -186.026429c -6.80  -4.14c
iter:  16 23:10:03  -186.026429c -6.81  -4.21c
iter:  17 23:13:03  -186.026355c -7.02  -4.14c
iter:  18 23:16:08  -186.026282c -7.24  -4.27c
iter:  19 23:19:13  -186.026292c -7.46c -4.43c

Converged after 19 iterations.

Dipole moment: (-25.802513, 8.478285, 0.010805) |e|*Ang

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

Kinetic:       -337.904427
Potential:      +56.948965
External:        +0.000000
XC:            +101.496876
Entropy (-ST):   -3.657821
Local:           -4.738795
--------------------------
Free energy:   -187.855203
Extrapolated:  -186.026292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47597    1.42633
  0   481     -0.46405    1.37634
  0   482     -0.43952    1.26657
  0   483     -0.42341    1.19025

  1   480     -0.39966    1.07371
  1   481     -0.38606    1.00584
  1   482     -0.37285    0.93988
  1   483     -0.36864    0.91891


Fermi level: -0.38489

No gap

Forces in eV/Ang:
  0 Au   -0.00663    0.00935   -0.00973
  1 Pd    0.00986    0.00699   -0.00896
  2 Pd   -0.01066    0.00550    0.00803
  3 Pd   -0.00149   -0.00118    0.00685
  4 Au   -0.02545    0.00720    0.03232
  5 Pd   -0.01547    0.01490    0.01489
  6 Au    0.01119   -0.00875    0.02453
  7 Pd    0.00094    0.02674   -0.01576
  8 Pd   -0.01106   -0.00552    0.01312
  9 Pd    0.01876   -0.00712    0.01611
 10 Pd   -0.00916    0.01282    0.00495
 11 Pd   -0.01854   -0.00038    0.00979
 12 Pd    0.00262   -0.02631   -0.00400
 13 Au    0.00579   -0.00772   -0.00870
 14 Pd   -0.02060   -0.01022    0.02033
 15 Pd   -0.00966    0.01241    0.03941
 16 Pd    0.00749   -0.01378    0.01217
 17 Pd    0.00078   -0.00730    0.00441
 18 Pd    0.00970   -0.00349    0.00757
 19 Pd    0.00525    0.00453    0.01040
 20 Pd    0.00293    0.00776   -0.00476
 21 Pd   -0.01045   -0.00588    0.01369
 22 Pd    0.00083   -0.01847   -0.01353
 23 Pd   -0.00041   -0.00666   -0.00161
 24 Au    0.01648    0.01237   -0.00622
 25 Pd   -0.00764    0.00829   -0.01921
 26 Pd    0.00919   -0.01368    0.00829
 27 Au   -0.00452    0.01272    0.00581
 28 Pd    0.00345    0.02198   -0.00197
 29 Pd    0.00025    0.00906   -0.02020
 30 Pd   -0.00603    0.02241    0.01037
 31 Pd   -0.01064   -0.00617   -0.00439
 32 Pd   -0.00299    0.01397    0.00248
 33 Au   -0.00535    0.00787   -0.00117
 34 Pd    0.02124    0.02017   -0.01824
 35 Pd    0.00067   -0.00250   -0.04722
 36 Pd    0.01715   -0.00733    0.00423
 37 Au    0.00045    0.01225    0.01902
 38 Pd   -0.00802   -0.01422   -0.00481
 39 Pd    0.02435    0.01327   -0.01290
 40 Pd    0.03753   -0.01224   -0.02072
 41 Pd   -0.00874   -0.00298   -0.02251
 42 Au   -0.02506    0.00528   -0.02772
 43 Pd   -0.00034   -0.00953    0.00433
 44 Au    0.00720   -0.01984    0.01856
 45 Au   -0.00875   -0.01057    0.00319
 46 Pd    0.01260   -0.01522    0.01671
 47 Pd    0.00979   -0.00189    0.00574
 48 Pd   -0.00616   -0.01208   -0.00562
 49 Pd    0.01152   -0.00859   -0.00306
 50 Au   -0.00120   -0.01731   -0.00795
 51 Pd   -0.00359   -0.00330    0.00322
 52 Pd   -0.01509   -0.01451   -0.00773
 53 Pd    0.02237   -0.01122    0.03097
 54 Pd    0.00419    0.02653   -0.01475
 55 Pd   -0.01695   -0.02017   -0.01626
 56 Pd   -0.00332   -0.01338   -0.01716
 57 Pd    0.00868    0.01470   -0.00911
 58 Pd   -0.02166    0.00594    0.00273
 59 Pd   -0.00223    0.01955   -0.00732
 60 Pd   -0.00178    0.01941   -0.01004
 61 Pd   -0.00468    0.00202   -0.00913
 62 Pd   -0.00218   -0.00042   -0.01589
 63 Pd    0.01519   -0.01790    0.00288

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.150    50.150   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    244.186   244.186   1.1% |
Hamiltonian:                                29.187     0.141   0.0% |
 Atomic:                                     6.031     4.356   0.0% |
  XC Correction:                             1.675     1.675   0.0% |
 Calculate atomic Hamiltonians:             16.217    16.217   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.095     0.095   0.0% |
 XC 3D grid:                                 6.691     6.691   0.0% |
LCAO initialization:                       309.973     0.510   0.0% |
 LCAO eigensolver:                          14.749     0.007   0.0% |
  Calculate projections:                     0.177     0.177   0.0% |
  DenseAtomicCorrection:                     0.166     0.166   0.0% |
  Distribute overlap matrix:                 0.035     0.035   0.0% |
  Orbital Layouts:                           2.217     2.217   0.0% |
  Potential matrix:                         12.007    12.007   0.1% |
  Sum over cells:                            0.141     0.141   0.0% |
 LCAO to grid:                             290.818   290.818   1.3% ||
 Set positions (LCAO WFS):                   3.896     0.863   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     2.444     2.444   0.0% |
  ST tci:                                    0.504     0.504   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                1.117     1.117   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                               21444.934  1735.900   7.8% |--|
 Davidson:                               17576.716  3682.335  16.6% |------|
  Apply H:                                1554.646  1528.557   6.9% |--|
   HMM T:                                   26.089    26.089   0.1% |
  Subspace diag:                          2798.489     0.039   0.0% |
   calc_h_matrix:                         1964.675   528.154   2.4% ||
    Apply H:                              1436.521  1405.125   6.3% |--|
     HMM T:                                 31.396    31.396   0.1% |
   diagonalize:                             89.208    89.208   0.4% |
   rotate_psi:                             744.568   744.568   3.4% ||
  calc. matrices:                         6269.606  3336.395  15.0% |-----|
   Apply H:                               2933.211  2876.576  13.0% |----|
    HMM T:                                  56.635    56.635   0.3% |
  diagonalize:                            1919.065  1919.065   8.7% |--|
  rotate_psi:                             1352.575  1352.575   6.1% |-|
 Density:                                 1342.272     0.008   0.0% |
  Atomic density matrices:                   3.575     3.575   0.0% |
  Mix:                                     516.020   516.020   2.3% ||
  Multipole moments:                         0.169     0.169   0.0% |
  Pseudo density:                          822.500   822.494   3.7% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              729.596     2.911   0.0% |
  Atomic:                                  178.750   142.217   0.6% |
   XC Correction:                           36.533    36.533   0.2% |
  Calculate atomic Hamiltonians:           410.010   410.010   1.8% ||
  Communicate:                               0.103     0.103   0.0% |
  Poisson:                                   1.801     1.801   0.0% |
  XC 3D grid:                              136.020   136.020   0.6% |
 Orthonormalize:                            60.449     0.003   0.0% |
  calc_s_matrix:                            10.097    10.097   0.0% |
  inverse-cholesky:                          2.364     2.364   0.0% |
  projections:                              33.894    33.894   0.2% |
  rotate_psi_s:                             14.092    14.092   0.1% |
Set symmetry:                                0.015     0.015   0.0% |
Other:                                      97.099    97.099   0.4% |
-------------------------------------------------------------------
Total:                                             22176.719 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 23:19:59 2023
