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

User:   lacmarco@node051.cluster
Date:   Mon Mar 27 18:25:20 2023
Arch:   x86_64
Pid:    70404
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.93 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Au    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 Au     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 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     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 Au    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 Au     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 18:32:15  -238.522701
iter:   2 18:34:42  -222.384639  -1.33  -1.20
iter:   3 18:37:08  -236.409800  -1.27  -1.27
iter:   4 18:39:36  -212.468804  -1.02  -1.25
iter:   5 18:42:02  -200.885424  -0.87  -1.42
iter:   6 18:44:30  -191.608255  -1.87  -1.72
iter:   7 18:46:55  -187.294788  -2.07  -1.80
iter:   8 18:49:19  -186.272540  -2.46  -1.84
iter:   9 18:51:43  -188.010059  -1.99  -1.91
iter:  10 18:54:13  -185.322439  -2.59  -1.93
iter:  11 18:56:37  -184.567584  -3.01  -2.01
iter:  12 18:59:02  -184.529176  -2.99  -2.11
iter:  13 19:01:29  -184.372398c -2.95  -2.19
iter:  14 19:03:43  -184.365156c -3.29  -2.36
iter:  15 19:05:47  -184.407494c -3.34  -2.44
iter:  16 19:07:51  -184.500692c -3.58  -2.50
iter:  17 19:09:55  -184.212239c -3.75  -2.46
iter:  18 19:11:58  -184.187912c -4.05  -2.74
iter:  19 19:14:01  -184.174045c -4.15  -2.88
iter:  20 19:16:05  -184.166450c -4.48  -2.99
iter:  21 19:18:15  -184.167931c -4.44  -3.08
iter:  22 19:21:09  -184.207876c -4.52  -3.08
iter:  23 19:24:03  -184.158806c -4.66  -2.91
iter:  24 19:26:55  -184.157467c -5.09  -3.29
iter:  25 19:29:49  -184.157049c -5.48  -3.30
iter:  26 19:32:44  -184.156696c -5.70  -3.35
iter:  27 19:35:37  -184.156853c -5.76  -3.42
iter:  28 19:38:23  -184.164768c -5.24  -3.49
iter:  29 19:41:02  -184.157168c -5.55  -3.32
iter:  30 19:43:26  -184.156846c -6.05  -3.72
iter:  31 19:45:50  -184.157074c -6.17  -3.78
iter:  32 19:48:16  -184.157216c -6.35  -3.94
iter:  33 19:50:40  -184.157035c -6.57  -3.98
iter:  34 19:53:05  -184.157037c -6.55  -4.13c
iter:  35 19:55:30  -184.156627c -6.72  -4.11c
iter:  36 19:58:33  -184.156376c -6.67  -4.33c
iter:  37 20:00:58  -184.156402c -7.62c -4.59c

Converged after 37 iterations.

Dipole moment: (-26.533200, 0.343512, 0.000419) |e|*Ang

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

Kinetic:       -294.561068
Potential:      +24.932291
External:        +0.000000
XC:             +91.722972
Entropy (-ST):   -3.503924
Local:           -4.498635
--------------------------
Free energy:   -185.908364
Extrapolated:  -184.156402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44932    1.44991
  0   478     -0.43710    1.39987
  0   479     -0.42584    1.35154
  0   480     -0.41452    1.30098

  1   477     -0.39446    1.20726
  1   478     -0.35210    0.99847
  1   479     -0.34597    0.96786
  1   480     -0.33494    0.91293


Fermi level: -0.35240

No gap

Forces in eV/Ang:
  0 Pd   -0.15473   -0.06449   -0.23462
  1 Au    0.11686    0.07426   -0.80537
  2 Pd    0.18066   -0.06504   -0.19124
  3 Pd    0.17523    0.01257    0.08501
  4 Pd   -0.18785   -0.02551    0.08491
  5 Pd    0.29450    0.13810    0.07014
  6 Pd    0.38760    0.22149    0.20498
  7 Au    0.25871   -0.03593   -0.00224
  8 Pd    0.40499   -0.00791   -0.04193
  9 Pd    0.02503    0.02993   -0.08541
 10 Pd   -0.01564   -0.01168   -0.07233
 11 Pd   -0.22431   -0.03896   -0.05051
 12 Au   -0.00180   -0.01831    0.40983
 13 Pd   -0.07606   -0.13624   -0.08925
 14 Pd   -0.17521   -0.01077   -0.08323
 15 Pd    0.16380    0.01778   -0.08504
 16 Pd    0.08579    0.11288    0.06133
 17 Pd    0.00125   -0.11377   -0.16035
 18 Pd   -0.16772   -0.01636    0.05446
 19 Pd   -0.08146    0.00635   -0.21876
 20 Au    0.25130    0.01309    0.00594
 21 Pd   -0.38769   -0.07880    0.21851
 22 Au   -0.00903   -0.29901   -0.22326
 23 Pd    0.00525   -0.32359    0.06789
 24 Pd    0.06780   -0.25678    0.12683
 25 Pd    0.26578   -0.17665    0.42089
 26 Pd   -0.06964    0.09427    0.13493
 27 Pd    0.10067    0.06502    0.11763
 28 Pd    0.00043    0.02584   -0.10431
 29 Pd    0.07974    0.12738   -0.11289
 30 Pd    0.09969   -0.13491   -0.07287
 31 Pd   -0.07329    0.11081   -0.07177
 32 Pd   -0.01123    0.02790    0.10146
 33 Pd   -0.16051   -0.16452   -0.05403
 34 Pd   -0.01865    0.08985   -0.05691
 35 Pd   -0.08372   -0.21342   -0.26472
 36 Au    0.10121    0.21790    0.02270
 37 Pd   -0.27232    0.03849   -0.24059
 38 Au   -0.38241   -0.39468    0.21190
 39 Pd   -0.20378    0.02522    0.06074
 40 Pd   -0.30509    0.06226    0.11325
 41 Pd   -0.01460    0.10524    0.25019
 42 Au   -0.14025    0.04487    0.21569
 43 Pd    0.20329    0.34420   -0.03543
 44 Pd    0.09339    0.11012   -0.07271
 45 Au    0.12261    0.07042    0.61235
 46 Pd    0.08236    0.14991   -0.04616
 47 Pd   -0.16200   -0.05797    0.09233
 48 Au   -0.13933    0.07233   -0.83921
 49 Pd    0.15642    0.15985   -0.20250
 50 Pd    0.17152    0.18586   -0.24001
 51 Pd   -0.07267   -0.05325   -0.02905
 52 Au   -0.35583   -0.06271   -0.20931
 53 Pd    0.17700    0.03453    0.06820
 54 Pd    0.08655    0.14492    0.06325
 55 Au    0.27918    0.32487    0.22650
 56 Pd    0.09780    0.04932    0.12494
 57 Pd   -0.26290    0.04769    0.09996
 58 Pd   -0.10190   -0.25071    0.10787
 59 Au   -0.12834   -0.08650    0.42662
 60 Pd    0.00858   -0.16981    0.17534
 61 Pd    0.00205   -0.10838    0.01830
 62 Pd   -0.11144    0.03219    0.04223
 63 Pd   -0.00617   -0.00899   -0.10572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686799   -0.006449    9.976538    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.132722    2.464798    9.919463    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.557866   -0.006504    9.980876    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976088    2.458629   10.008501    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.358545    3.273945   12.325323    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.988015    0.832934   12.323846    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.578560    3.298646   12.337330    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.146907    0.815531   12.316608    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.580300    1.637457   14.629472    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961068    4.098613   14.625124    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375765    1.637080   14.626432    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773663    4.091724   14.628614    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214678    4.912913   16.991481    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788487    2.443748   16.941573    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.359809    4.913667   16.942175    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974945    2.459150   16.941994    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548380    4.926032   10.006133    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958690    7.360739    9.983965    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360557    4.913108   10.005446    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787948    7.372752    9.978124    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.239989    8.192549   12.317426    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.757325    5.725988   12.338684    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.376426    8.161339   12.294506    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959090    5.701509   12.323621    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.384109    6.527314   14.646348    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.822672    8.992699   14.675754    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207894    6.562419   14.647158    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643690    9.016866   14.645428    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377372    0.002584   16.940067    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641597    7.384854   16.939209    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549770   -0.013491   16.943211    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788765    7.383197   16.943321    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376206    0.002790   10.010146    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780043    2.440920    9.994597    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862878    0.008985    9.994309    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275135    2.436030    9.973528    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.712393    3.298286   12.319102    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.256275    0.822973   12.292773    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.176617    3.237028   12.338023    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.775716    0.821646   12.322907    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.184349    1.644474   14.644990    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632163    4.106144   14.658685    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.688246    1.642735   14.655234    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141365    4.130040   14.630122    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.549140    4.925756   16.943227    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.133298    2.464415   17.011733    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710508    4.929736   16.945882    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267308    2.451575   16.959730    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.200925    4.921977    9.916079    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.649264    7.388102    9.979750    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.719423    4.933330    9.975999    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113770    7.366791    9.997095    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.504218    8.184970   12.295902    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.138736    5.737322   12.323653    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061042    8.205732   12.323158    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.661541    5.766355   12.339483    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062167    6.557925   14.646159    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.444861    9.015133   14.643661    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529610    6.527921   14.644452    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.945731    9.001714   14.676327    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703130   -0.016981   16.968032    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958770    7.361278   16.952327    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853599    0.003219   16.954721    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120420    7.371217   16.939926    ( 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 20:04:58  -200.443670  -1.32
iter:   2 20:07:28  -231.672735  -1.23  -1.74
iter:   3 20:09:57  -188.064028  -1.76  -1.51
iter:   4 20:12:26  -185.728691  -2.51  -2.08
iter:   5 20:14:57  -185.363845  -2.77  -2.25
iter:   6 20:17:25  -184.744119  -3.11  -2.29
iter:   7 20:19:56  -184.590343  -3.45  -2.53
iter:   8 20:22:34  -184.545857c -3.61  -2.69
iter:   9 20:25:00  -184.525459c -3.95  -2.81
iter:  10 20:27:30  -184.522355c -4.25  -2.92
iter:  11 20:29:59  -184.540777c -4.55  -3.00
iter:  12 20:32:28  -184.514721c -4.75  -2.93
iter:  13 20:34:34  -184.512296c -4.84  -3.10
iter:  14 20:36:40  -184.509556c -4.93  -3.21
iter:  15 20:38:45  -184.508406c -5.07  -3.29
iter:  16 20:40:50  -184.508196c -5.40  -3.35
iter:  17 20:42:55  -184.512234c -5.47  -3.38
iter:  18 20:45:23  -184.507938c -5.49  -3.30
iter:  19 20:47:59  -184.506430c -5.49  -3.42
iter:  20 20:51:00  -184.506003c -5.66  -3.60
iter:  21 20:53:57  -184.505702c -5.93  -3.68
iter:  22 20:56:59  -184.505572c -6.16  -3.73
iter:  23 21:00:03  -184.507871c -5.81  -3.78
iter:  24 21:03:05  -184.505582c -6.08  -3.59
iter:  25 21:06:08  -184.505625c -6.44  -3.87
iter:  26 21:09:11  -184.505688c -6.61  -3.96
iter:  27 21:12:03  -184.505782c -6.92  -4.01c
iter:  28 21:14:36  -184.505828c -6.81  -4.05c
iter:  29 21:17:11  -184.506399c -6.80  -4.12c
iter:  30 21:19:47  -184.505966c -6.78  -3.96
iter:  31 21:22:22  -184.506035c -7.32  -4.11c
iter:  32 21:24:54  -184.506109c -7.43c -4.27c

Converged after 32 iterations.

Dipole moment: (-23.474858, 1.770462, 0.009980) |e|*Ang

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

Kinetic:       -315.203378
Potential:      +42.853886
External:        +0.000000
XC:             +94.026417
Entropy (-ST):   -3.514781
Local:           -4.425644
--------------------------
Free energy:   -186.263499
Extrapolated:  -184.506109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45407    1.44964
  0   478     -0.44221    1.40108
  0   479     -0.43017    1.34937
  0   480     -0.42018    1.30477

  1   477     -0.39943    1.20794
  1   478     -0.35876    1.00766
  1   479     -0.35435    0.98566
  1   480     -0.34127    0.92038


Fermi level: -0.35722

No gap

Forces in eV/Ang:
  0 Pd   -0.01181   -0.01017   -0.09704
  1 Au    0.05462    0.01409   -0.30776
  2 Pd    0.06442    0.00062   -0.08596
  3 Pd    0.03748    0.00858    0.04939
  4 Pd   -0.03456   -0.03393    0.01002
  5 Pd    0.07878    0.02585   -0.00302
  6 Pd   -0.00772   -0.03417   -0.03787
  7 Au    0.00298    0.08006   -0.05605
  8 Pd    0.02978    0.05659    0.06937
  9 Pd    0.03725   -0.01238    0.05855
 10 Pd    0.00228    0.03122   -0.00782
 11 Pd   -0.05457    0.00252    0.11397
 12 Au   -0.07400    0.01249    0.23275
 13 Pd   -0.06659   -0.02700   -0.02887
 14 Pd   -0.05085   -0.03587   -0.01860
 15 Pd    0.07343    0.01464   -0.05639
 16 Pd    0.02636    0.02920    0.02937
 17 Pd   -0.04852   -0.06400   -0.09324
 18 Pd   -0.04805   -0.02506    0.03334
 19 Pd    0.02164   -0.00994   -0.11320
 20 Au    0.02105    0.01852   -0.04528
 21 Pd    0.08910   -0.13147   -0.03906
 22 Au   -0.09988    0.04064    0.08008
 23 Pd   -0.04827    0.00625    0.06272
 24 Pd   -0.05829   -0.02244    0.05163
 25 Pd    0.00677   -0.00299    0.02578
 26 Pd   -0.00409   -0.05846    0.09741
 27 Pd    0.06550    0.01349    0.00047
 28 Pd   -0.00053    0.03533   -0.01792
 29 Pd    0.03120    0.04372   -0.04788
 30 Pd    0.07097    0.01083    0.02553
 31 Pd   -0.03680   -0.03230    0.06411
 32 Pd    0.01405   -0.00560    0.03858
 33 Pd   -0.06347   -0.03372   -0.02334
 34 Pd   -0.06698    0.00143   -0.08396
 35 Pd   -0.03028    0.03043   -0.09842
 36 Au    0.04736   -0.02419   -0.13877
 37 Pd    0.02794   -0.10070    0.01026
 38 Au    0.00489    0.20318   -0.13330
 39 Pd   -0.11593   -0.05966    0.03384
 40 Pd   -0.11294   -0.04514    0.09603
 41 Pd   -0.07015    0.07747    0.10143
 42 Au    0.08836    0.02269    0.06008
 43 Pd    0.05605   -0.05083    0.08094
 44 Pd    0.05559    0.01366    0.00801
 45 Au    0.06336    0.01622    0.23958
 46 Pd    0.05981    0.04820   -0.00097
 47 Pd   -0.05794   -0.04331    0.10156
 48 Au    0.00767   -0.00457   -0.20079
 49 Pd    0.06115    0.03152   -0.11569
 50 Pd    0.01008    0.06163   -0.09168
 51 Pd   -0.04469   -0.01297   -0.08374
 52 Au    0.06566   -0.00451    0.06303
 53 Pd    0.08009    0.01584   -0.01474
 54 Pd    0.01485    0.08927    0.03855
 55 Au   -0.10546   -0.10456   -0.11090
 56 Pd    0.03169    0.07460    0.06532
 57 Pd   -0.04345   -0.00215    0.01775
 58 Pd    0.04834    0.03691   -0.01954
 59 Au   -0.04332   -0.10088   -0.10041
 60 Pd    0.02003   -0.02036    0.18032
 61 Pd   -0.01419   -0.08744    0.07433
 62 Pd   -0.09330    0.00677    0.09431
 63 Pd    0.02885    0.02904   -0.03154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682906   -0.008683    9.961404    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.140992    2.467650    9.870471    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568318   -0.007489    9.967740    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983308    2.459834   10.015644    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.351459    3.269573   12.327873    ( 0.0000,  0.0000,  0.0000)
   5 Pd     8.001992    0.838195   12.324635    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.583961    3.298261   12.336245    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.151461    0.824285   12.310034    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.590358    1.643929   14.636882    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965820    4.097656   14.630566    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375777    1.640531   14.624344    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.763650    4.091384   14.641087    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.206017    4.914073   17.025294    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779484    2.438384   16.936754    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.351029    4.909308   16.938652    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.986173    2.461148   16.934034    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552849    4.931273   10.010555    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953051    7.351424    9.970482    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.352225    4.909919   10.010220    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789147    7.371696    9.961363    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.246529    8.194921   12.312241    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.761415    5.709371   12.337680    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.364629    8.161218   12.300217    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953545    5.696977   12.332041    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378413    6.520522   14.654433    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.827783    8.989479   14.685604    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206285    6.557133   14.660714    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652966    9.019497   14.647395    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377317    0.007125   16.936281    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646532    7.392024   16.931789    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.559668   -0.014422   16.945005    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783281    7.381231   16.949632    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377663    0.002590   10.016296    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770030    2.434313    9.990996    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854762    0.010613    9.983591    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270242    2.436110    9.957744    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.719563    3.299007   12.303284    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.255107    0.811852   12.290058    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.170970    3.254311   12.325920    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.758880    0.815096   12.327842    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.166215    1.640221   14.658033    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.623743    4.116891   14.674583    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.696273    1.646111   14.665749    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.151208    4.129707   14.638988    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.557142    4.929139   16.942979    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.142682    2.467452   17.049635    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.718823    4.937795   16.945019    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.257915    2.445581   16.973078    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.199554    4.922620    9.879013    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.658940    7.394377    9.962963    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.723388    4.943541    9.961403    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107376    7.364412    9.986855    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.506091    8.183424   12.299850    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.150956    5.739730   12.323043    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.064180    8.218502   12.328683    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.653778    5.759440   12.330230    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067454    6.567428   14.655810    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.435519    9.015657   14.647356    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533592    6.528151   14.643927    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.938591    8.988541   14.671551    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.705606   -0.022116   16.991917    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957148    7.349316   16.961295    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.840904    0.004531   16.966408    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.123684    7.374458   16.934528    ( 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 21:28:32  -188.802016  -1.99
iter:   2 21:31:02  -202.043763  -1.75  -2.02
iter:   3 21:33:31  -186.110001  -2.21  -1.74
iter:   4 21:36:02  -184.899897  -3.05  -2.27
iter:   5 21:38:30  -184.672715  -3.45  -2.55
iter:   6 21:41:02  -184.608184c -3.89  -2.74
iter:   7 21:43:33  -184.589132c -4.25  -2.91
iter:   8 21:46:04  -184.580080c -4.17  -3.02
iter:   9 21:48:34  -184.574183c -4.66  -3.14
iter:  10 21:51:02  -184.573605c -5.10  -3.28
iter:  11 21:53:33  -184.573289c -5.30  -3.34
iter:  12 21:56:04  -184.573781c -5.27  -3.42
iter:  13 21:58:36  -184.570272c -5.33  -3.40
iter:  14 22:01:09  -184.570414c -5.88  -3.66
iter:  15 22:03:40  -184.569900c -6.01  -3.72
iter:  16 22:06:01  -184.569578c -6.26  -3.74
iter:  17 22:08:08  -184.569408c -6.24  -3.85
iter:  18 22:10:12  -184.569278c -6.40  -3.92
iter:  19 22:12:20  -184.569098c -6.43  -3.84
iter:  20 22:14:27  -184.569125c -6.46  -4.08c
iter:  21 22:16:34  -184.569087c -6.70  -4.16c
iter:  22 22:19:17  -184.569179c -6.71  -4.22c
iter:  23 22:22:19  -184.569205c -7.21  -4.33c
iter:  24 22:25:22  -184.569164c -7.51c -4.39c

Converged after 24 iterations.

Dipole moment: (-22.721370, 1.626400, 0.015002) |e|*Ang

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

Kinetic:       -321.936052
Potential:      +48.414711
External:        +0.000000
XC:             +95.260485
Entropy (-ST):   -3.513707
Local:           -4.551454
--------------------------
Free energy:   -186.326017
Extrapolated:  -184.569164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45898    1.44829
  0   478     -0.44783    1.40263
  0   479     -0.43489    1.34708
  0   480     -0.42382    1.29748

  1   477     -0.40451    1.20714
  1   478     -0.36567    1.01598
  1   479     -0.36036    0.98943
  1   480     -0.34668    0.92121


Fermi level: -0.36247

No gap

Forces in eV/Ang:
  0 Pd    0.01897   -0.00465   -0.02520
  1 Au    0.01238   -0.00663   -0.14655
  2 Pd    0.00631    0.02089   -0.03472
  3 Pd   -0.02699   -0.00544   -0.01764
  4 Pd    0.04974    0.01500    0.01266
  5 Pd   -0.11206   -0.02179   -0.00523
  6 Pd   -0.10950   -0.07867   -0.07130
  7 Au   -0.00926    0.03099   -0.08301
  8 Pd   -0.08328    0.01217    0.05295
  9 Pd   -0.01211   -0.01435    0.02107
 10 Pd   -0.00972    0.01907   -0.00146
 11 Pd    0.06029    0.00728    0.06975
 12 Au   -0.02644    0.00074    0.15889
 13 Pd   -0.02429    0.02201    0.06330
 14 Pd    0.00798   -0.02309    0.07681
 15 Pd    0.00723    0.00165    0.02830
 16 Pd   -0.01484   -0.01310   -0.01665
 17 Pd   -0.02234   -0.00027   -0.03377
 18 Pd    0.01394   -0.00591    0.01387
 19 Pd    0.00644    0.00510    0.00318
 20 Au   -0.08167   -0.00955   -0.03736
 21 Pd    0.06102    0.03945   -0.07423
 22 Au    0.09122   -0.00519   -0.02187
 23 Pd    0.03441    0.06265    0.03063
 24 Pd    0.00287    0.04044   -0.01417
 25 Pd   -0.03718    0.04436   -0.05526
 26 Pd   -0.00451   -0.04666    0.01730
 27 Pd   -0.04376    0.01258   -0.05253
 28 Pd   -0.00675    0.01983    0.05641
 29 Pd   -0.00168   -0.00076    0.02629
 30 Pd    0.02235    0.03275    0.04190
 31 Pd   -0.01753   -0.03120    0.08240
 32 Pd    0.00755   -0.01967   -0.04031
 33 Pd    0.00019    0.00918   -0.02268
 34 Pd   -0.03791   -0.02550   -0.03363
 35 Pd   -0.00244    0.04168   -0.02745
 36 Au   -0.00415   -0.05299   -0.08095
 37 Pd    0.00896    0.05786    0.03531
 38 Au    0.08852   -0.00090   -0.06111
 39 Pd    0.11061    0.03868    0.01183
 40 Pd    0.06718   -0.00844   -0.04669
 41 Pd   -0.03083   -0.01447    0.01862
 42 Au    0.02053    0.00835    0.05300
 43 Pd   -0.03496   -0.10229    0.04253
 44 Pd    0.00815   -0.01458    0.05552
 45 Au    0.00506   -0.00857    0.12021
 46 Pd    0.01247   -0.00774    0.02798
 47 Pd    0.00407   -0.01659    0.05579
 48 Au    0.00965   -0.00208   -0.11175
 49 Pd    0.00816   -0.00640   -0.05083
 50 Pd   -0.01401   -0.00106   -0.04740
 51 Pd    0.00412    0.02225   -0.04080
 52 Au    0.01930    0.01789   -0.04792
 53 Pd   -0.07943    0.00040   -0.00973
 54 Pd   -0.02771   -0.09479   -0.01242
 55 Au   -0.01059   -0.03304   -0.08797
 56 Pd   -0.01080   -0.02078   -0.08468
 57 Pd    0.06132   -0.00187    0.00572
 58 Pd    0.01959    0.03684   -0.00892
 59 Au    0.02580    0.06572    0.06013
 60 Pd   -0.02080    0.00614    0.05827
 61 Pd   -0.01417    0.01051    0.07549
 62 Pd   -0.00110   -0.03917    0.05871
 63 Pd    0.04834    0.03188    0.03551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.683131   -0.010254    9.952360    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.145726    2.468161    9.833448    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573356   -0.005674    9.958451    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983363    2.459664   10.016373    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.354037    3.269728   12.330568    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.994961    0.838033   12.324593    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.574727    3.289942   12.328474    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.153032    0.830690   12.298162    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.585818    1.647496   14.645357    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966127    4.095794   14.634486    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374585    1.643863   14.623160    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.766309    4.091949   14.653188    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.200011    4.914473   17.056928    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.773294    2.438545   16.942094    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.348238    4.905107   16.946027    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.991509    2.462091   16.934266    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553003    4.932006   10.010379    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948556    7.347758    9.961317    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.350311    4.908085   10.013677    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789953    7.371959    9.955132    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.240330    8.194670   12.306174    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.768226    5.708000   12.329654    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.371197    8.159297   12.298653    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955689    5.701337   12.338734    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377111    6.521825   14.656062    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.826328    8.992786   14.684316    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204920    6.550331   14.667882    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.651450    9.022125   14.642462    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376517    0.011073   16.941107    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.648346    7.394904   16.931852    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.566036   -0.011510   16.950166    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779078    7.377416   16.961028    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378984    0.000356   10.014128    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.765981    2.432442    9.986915    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.847536    0.008586    9.975818    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.267947    2.440064    9.948089    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.721937    3.294029   12.288634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.254589    0.814977   12.292213    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.177706    3.258360   12.315637    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.765165    0.817483   12.331143    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.166583    1.638069   14.657504    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.617255    4.119293   14.683189    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.700771    1.648414   14.676380    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.151344    4.119187   14.646772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.561193    4.929061   16.949032    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.146966    2.467785   17.079024    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723434    4.940262   16.947779    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.254521    2.441381   16.984463    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.199616    4.922905    9.849919    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.663827    7.396439    9.950520    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.723835    4.947664    9.949939    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.105382    7.365965    9.978532    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.507444    8.184711   12.294725    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.146618    5.740739   12.321998    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062393    8.212428   12.329378    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.651118    5.754656   12.317854    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068405    6.568437   14.649771    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.438359    9.015821   14.649697    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536777    6.531435   14.643174    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.938625    8.991351   14.678745    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.704064   -0.023864   17.007506    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954963    7.346030   16.973172    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.836009    0.000564   16.977357    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.130375    7.379218   16.936375    ( 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 22:29:50  -185.662892  -2.51
iter:   2 22:32:51  -186.972480  -2.43  -2.29
iter:   3 22:35:54  -186.045068  -2.74  -2.16
iter:   4 22:38:55  -184.632463  -3.57  -2.26
iter:   5 22:41:55  -184.617595  -4.33  -3.03
iter:   6 22:44:40  -184.612476c -4.41  -3.12
iter:   7 22:47:15  -184.607383c -4.95  -3.21
iter:   8 22:49:45  -184.605205c -4.88  -3.33
iter:   9 22:52:16  -184.604559c -5.44  -3.48
iter:  10 22:54:48  -184.604501c -5.69  -3.56
iter:  11 22:57:19  -184.606392c -5.51  -3.64
iter:  12 22:59:52  -184.604473c -5.71  -3.49
iter:  13 23:02:22  -184.603160c -5.96  -3.75
iter:  14 23:04:52  -184.603158c -6.42  -3.99
iter:  15 23:07:23  -184.602903c -6.68  -4.09c
iter:  16 23:09:50  -184.602754c -6.54  -4.13c
iter:  17 23:12:23  -184.602636c -6.69  -4.26c
iter:  18 23:14:56  -184.602732c -6.95  -4.18c
iter:  19 23:17:21  -184.602653c -7.42c -4.36c

Converged after 19 iterations.

Dipole moment: (-22.319083, 2.167971, 0.014916) |e|*Ang

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

Kinetic:       -329.310103
Potential:      +54.540965
External:        +0.000000
XC:             +96.506051
Entropy (-ST):   -3.506969
Local:           -4.586082
--------------------------
Free energy:   -186.356138
Extrapolated:  -184.602653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46201    1.44258
  0   478     -0.45321    1.40650
  0   479     -0.43944    1.34747
  0   480     -0.42773    1.29497

  1   477     -0.40725    1.19891
  1   478     -0.37018    1.01623
  1   479     -0.36467    0.98869
  1   480     -0.35058    0.91845


Fermi level: -0.36693

No gap

Forces in eV/Ang:
  0 Pd    0.00206    0.00707    0.01740
  1 Au   -0.02809   -0.01055   -0.06884
  2 Pd   -0.02089    0.00643   -0.02034
  3 Pd   -0.02671   -0.00487   -0.01863
  4 Pd    0.03976    0.02419    0.02313
  5 Pd   -0.05099   -0.03698   -0.00429
  6 Pd   -0.05015    0.01267   -0.03721
  7 Au   -0.06060   -0.00810   -0.05440
  8 Pd   -0.09207   -0.01576    0.02512
  9 Pd   -0.03443    0.00735   -0.02881
 10 Pd   -0.00103   -0.01704   -0.00707
 11 Pd    0.08606    0.01508    0.00436
 12 Au    0.03281   -0.00354    0.06568
 13 Pd    0.03574    0.00904    0.05601
 14 Pd    0.02191    0.01412    0.06874
 15 Pd   -0.03554   -0.00648    0.05267
 16 Pd   -0.02176   -0.01646    0.00247
 17 Pd    0.01190    0.02654    0.01235
 18 Pd    0.02571    0.00761    0.01133
 19 Pd    0.00043    0.00354    0.00520
 20 Au   -0.01526   -0.02946   -0.01333
 21 Pd    0.04436    0.03018   -0.03632
 22 Au    0.01857    0.04060   -0.02970
 23 Pd    0.00834    0.01191   -0.00145
 24 Pd    0.03405    0.04576    0.00400
 25 Pd   -0.02857    0.02446   -0.01464
 26 Pd    0.00253   -0.00849   -0.00110
 27 Pd   -0.05304   -0.00930   -0.03222
 28 Pd   -0.00533   -0.01002    0.02987
 29 Pd   -0.00308   -0.02163    0.00696
 30 Pd   -0.02424    0.00260    0.01670
 31 Pd    0.00259    0.00623    0.02185
 32 Pd    0.00231   -0.00643   -0.00886
 33 Pd    0.02292    0.02209   -0.00530
 34 Pd    0.01428   -0.00480    0.00263
 35 Pd    0.01759    0.00145   -0.01566
 36 Au   -0.00942   -0.02387   -0.01350
 37 Pd    0.05215    0.02447    0.00798
 38 Au    0.04568   -0.00547   -0.00587
 39 Pd    0.05690    0.02277   -0.01316
 40 Pd    0.09228    0.03109   -0.01758
 41 Pd    0.00398   -0.03434   -0.00175
 42 Au   -0.00253    0.01554    0.02831
 43 Pd   -0.05693   -0.03809    0.00203
 44 Pd   -0.02821   -0.01414    0.03252
 45 Au   -0.02608   -0.01489    0.05244
 46 Pd   -0.01917   -0.01166    0.00611
 47 Pd    0.01389    0.00691    0.01486
 48 Au   -0.00138    0.00359   -0.05266
 49 Pd   -0.03218   -0.01458   -0.01042
 50 Pd   -0.00855   -0.03140   -0.03155
 51 Pd    0.02205    0.01463   -0.01150
 52 Au    0.03493    0.01961   -0.03152
 53 Pd   -0.05317   -0.03613    0.00100
 54 Pd   -0.03183   -0.05008   -0.03342
 55 Au   -0.01332   -0.01144   -0.04063
 56 Pd   -0.02476   -0.05925   -0.05273
 57 Pd    0.03928    0.00297   -0.01208
 58 Pd   -0.01506   -0.00449    0.00286
 59 Au    0.05277    0.06056    0.04174
 60 Pd   -0.00423    0.01361    0.00944
 61 Pd    0.00820    0.03414    0.04180
 62 Pd    0.02765   -0.00635    0.03329
 63 Pd    0.00325   -0.00461    0.02323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.682783   -0.010036    9.949756    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.144366    2.467269    9.804621    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.573533   -0.004433    9.950609    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.980784    2.459127   10.015152    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359246    3.272507   12.335134    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.988216    0.833526   12.324091    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565919    3.289536   12.320756    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.145364    0.832810   12.285849    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.572946    1.647322   14.652645    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962035    4.096205   14.632304    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374127    1.642874   14.621430    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777796    4.094251   14.659319    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.201646    4.914276   17.081094    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.775255    2.438928   16.950824    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.349109    4.905272   16.957397    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.989760    2.461756   16.940586    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550672    4.930746   10.011514    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.948078    7.348973    9.958240    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.352050    4.908130   10.017128    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790459    7.372349    9.951165    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.237666    8.190720   12.301665    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.777323    5.708981   12.322015    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.373436    8.164768   12.294974    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956438    5.703413   12.341832    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380702    6.527646   14.658570    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.822678    8.996659   14.683622    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204642    6.546311   14.672107    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644986    9.021929   14.636798    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.375515    0.011477   16.946058    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649279    7.393803   16.931517    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.565975   -0.010527   16.954307    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777346    7.376957   16.968396    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379941   -0.001211   10.013398    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.766438    2.433983    9.984405    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.846235    0.007645    9.972183    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269026    2.441346    9.940353    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.722500    3.289335   12.279874    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.261925    0.817306   12.293467    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.185160    3.261884   12.309810    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.772039    0.820224   12.330987    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.176880    1.641272   14.657206    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.614576    4.116871   14.688117    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.703086    1.651922   14.685251    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.144834    4.110749   14.650760    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.559590    4.927584   16.955350    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.145991    2.466243   17.101402    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723365    4.940681   16.949240    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.253939    2.440187   16.992097    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.199189    4.923618    9.827767    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.662164    7.395989    9.942631    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.723418    4.946014    9.939615    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.106915    7.368081    9.972762    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.513316    8.187645   12.289519    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.139941    5.736141   12.321751    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057829    8.205857   12.325676    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.646989    5.750400   12.306906    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.065993    6.561768   14.642240    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.443153    9.016393   14.649213    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536151    6.531702   14.643288    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.945066    8.998529   14.685813    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.703503   -0.023262   17.017400    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955295    7.347965   16.984082    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.836434   -0.001162   16.987280    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133208    7.380388   16.939273    ( 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 23:21:03  -185.652225  -2.59
iter:   2 23:23:36  -187.125045  -2.44  -2.30
iter:   3 23:26:10  -185.937334  -2.75  -2.18
iter:   4 23:28:49  -184.652044  -3.53  -2.26
iter:   5 23:31:25  -184.631777  -4.49  -3.00
iter:   6 23:34:01  -184.626964c -4.67  -3.14
iter:   7 23:36:39  -184.623546c -4.79  -3.20
iter:   8 23:38:53  -184.621204c -4.92  -3.37
iter:   9 23:41:06  -184.620461c -5.63  -3.53
iter:  10 23:43:20  -184.620958c -5.90  -3.59
iter:  11 23:45:33  -184.620478c -5.72  -3.63
iter:  12 23:47:46  -184.619776c -6.01  -3.64
iter:  13 23:49:59  -184.619764c -6.03  -3.87
iter:  14 23:52:31  -184.619533c -6.61  -3.87
iter:  15 23:55:40  -184.619338c -6.81  -3.98
iter:  16 23:58:48  -184.619482c -6.70  -4.03c
iter:  17 00:01:51  -184.619098c -6.41  -3.99
iter:  18 00:04:56  -184.619178c -6.61  -4.30c
iter:  19 00:07:59  -184.619109c -7.21  -4.30c
iter:  20 00:11:04  -184.619120c -7.23  -4.50c
iter:  21 00:14:07  -184.619112c -7.65c -4.70c

Converged after 21 iterations.

Dipole moment: (-22.571292, 2.490655, 0.014264) |e|*Ang

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

Kinetic:       -333.961536
Potential:      +58.306849
External:        +0.000000
XC:             +97.374388
Entropy (-ST):   -3.502038
Local:           -4.587794
--------------------------
Free energy:   -186.370131
Extrapolated:  -184.619112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46320    1.43626
  0   478     -0.45644    1.40849
  0   479     -0.44232    1.34802
  0   480     -0.43030    1.29411

  1   477     -0.40892    1.19371
  1   478     -0.37281    1.01562
  1   479     -0.36751    0.98915
  1   480     -0.35313    0.91741


Fermi level: -0.36968

No gap

Forces in eV/Ang:
  0 Pd   -0.00508    0.00867   -0.01785
  1 Au   -0.02429   -0.00809   -0.02396
  2 Pd   -0.02144   -0.00010   -0.00870
  3 Pd   -0.01147   -0.00623    0.00111
  4 Pd   -0.00001    0.00065    0.00801
  5 Pd   -0.01849    0.01162   -0.00491
  6 Pd    0.01691   -0.00226    0.00158
  7 Au    0.01199   -0.01374   -0.00960
  8 Pd   -0.02243   -0.00806   -0.01973
  9 Pd    0.00425   -0.00087    0.01437
 10 Pd   -0.00150   -0.00321    0.03160
 11 Pd    0.00735    0.00957    0.00841
 12 Au    0.02276    0.00061    0.01532
 13 Pd    0.02161    0.00268    0.01205
 14 Pd    0.01629    0.00967    0.00862
 15 Pd   -0.02031    0.00372    0.01237
 16 Pd   -0.01422   -0.00256   -0.00321
 17 Pd    0.01893    0.01224    0.01821
 18 Pd    0.01033    0.00660    0.00656
 19 Pd   -0.00345    0.00533   -0.00619
 20 Au   -0.01909    0.00181   -0.00903
 21 Pd   -0.01968    0.03409    0.00683
 22 Au    0.01050   -0.02007   -0.00798
 23 Pd    0.01444    0.00516   -0.01718
 24 Pd    0.01641   -0.00096    0.00705
 25 Pd    0.00097    0.00002    0.00047
 26 Pd    0.00277    0.01361   -0.00825
 27 Pd   -0.00989   -0.01044    0.01549
 28 Pd    0.00114   -0.00954   -0.02186
 29 Pd   -0.00095   -0.01245   -0.00850
 30 Pd   -0.02771   -0.01184    0.00514
 31 Pd    0.01295    0.00754    0.00201
 32 Pd   -0.00172    0.00457    0.00781
 33 Pd    0.01963    0.01832    0.00907
 34 Pd    0.02575    0.01519    0.01021
 35 Pd    0.00723   -0.00819   -0.01923
 36 Au   -0.01800    0.00852   -0.00035
 37 Pd    0.00435    0.02542   -0.00973
 38 Au    0.00936   -0.02937   -0.00107
 39 Pd    0.01036    0.00452   -0.01603
 40 Pd    0.02412    0.01542    0.01013
 41 Pd    0.01575   -0.01337   -0.01382
 42 Au   -0.00090    0.00832    0.00935
 43 Pd   -0.01902    0.00989   -0.00339
 44 Pd   -0.01140   -0.00976   -0.00221
 45 Au   -0.02567   -0.00640    0.02112
 46 Pd   -0.01940   -0.01266    0.01193
 47 Pd    0.01243    0.01077    0.02432
 48 Au    0.00422   -0.00438   -0.02361
 49 Pd   -0.02369   -0.01537   -0.00967
 50 Pd   -0.00770   -0.02074   -0.02651
 51 Pd    0.01000   -0.00433    0.01233
 52 Au   -0.02196   -0.01007    0.01060
 53 Pd   -0.00881    0.00641   -0.01628
 54 Pd    0.02763   -0.00786   -0.03052
 55 Au    0.00771   -0.01399   -0.01981
 56 Pd   -0.01522   -0.01983   -0.00950
 57 Pd    0.00844   -0.00236   -0.00969
 58 Pd   -0.00847    0.00125    0.01945
 59 Au    0.00406    0.00350    0.02972
 60 Pd    0.00407    0.01128    0.01048
 61 Pd    0.00566    0.01941    0.00035
 62 Pd    0.02216    0.00744    0.00080
 63 Pd   -0.01306   -0.01168   -0.01028

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    47.678    47.678   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    241.434   241.434   1.2% |
Hamiltonian:                                25.807     0.120   0.0% |
 Atomic:                                     3.374     1.680   0.0% |
  XC Correction:                             1.693     1.693   0.0% |
 Calculate atomic Hamiltonians:             16.693    16.693   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 5.538     5.538   0.0% |
LCAO initialization:                       252.098     0.399   0.0% |
 LCAO eigensolver:                          10.593     0.004   0.0% |
  Calculate projections:                     0.174     0.174   0.0% |
  DenseAtomicCorrection:                     0.163     0.163   0.0% |
  Distribute overlap matrix:                 0.484     0.484   0.0% |
  Orbital Layouts:                           1.931     1.931   0.0% |
  Potential matrix:                          7.693     7.693   0.0% |
  Sum over cells:                            0.144     0.144   0.0% |
 LCAO to grid:                             238.712   238.712   1.1% |
 Set positions (LCAO WFS):                   2.394     0.618   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.324     1.324   0.0% |
  ST tci:                                    0.364     0.364   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.734     0.734   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                               20323.861   728.527   3.5% ||
 Davidson:                               17579.404  3476.741  16.6% |------|
  Apply H:                                1381.309  1355.953   6.5% |--|
   HMM T:                                   25.356    25.356   0.1% |
  Subspace diag:                          2705.942     0.042   0.0% |
   calc_h_matrix:                         1878.636   543.522   2.6% ||
    Apply H:                              1335.114  1308.751   6.2% |-|
     HMM T:                                 26.363    26.363   0.1% |
   diagonalize:                             55.524    55.524   0.3% |
   rotate_psi:                             771.739   771.739   3.7% ||
  calc. matrices:                         5981.149  3281.226  15.6% |-----|
   Apply H:                               2699.923  2648.393  12.6% |----|
    HMM T:                                  51.530    51.530   0.2% |
  diagonalize:                            2474.544  2474.544  11.8% |----|
  rotate_psi:                             1559.719  1559.719   7.4% |--|
 Density:                                 1317.190     0.009   0.0% |
  Atomic density matrices:                   3.283     3.283   0.0% |
  Mix:                                     516.959   516.959   2.5% ||
  Multipole moments:                         0.178     0.178   0.0% |
  Pseudo density:                          796.761   796.754   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              636.615     3.017   0.0% |
  Atomic:                                   90.454    50.875   0.2% |
   XC Correction:                           39.579    39.579   0.2% |
  Calculate atomic Hamiltonians:           410.221   410.221   2.0% ||
  Communicate:                               0.449     0.449   0.0% |
  Poisson:                                   1.545     1.545   0.0% |
  XC 3D grid:                              130.930   130.930   0.6% |
 Orthonormalize:                            62.125     0.003   0.0% |
  calc_s_matrix:                            10.441    10.441   0.0% |
  inverse-cholesky:                          1.924     1.924   0.0% |
  projections:                              35.483    35.483   0.2% |
  rotate_psi_s:                             14.274    14.274   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      88.154    88.154   0.4% |
-------------------------------------------------------------------
Total:                                             20979.824 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:15:00 2023
