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

User:   lacmarco@node046.cluster
Date:   Mon Mar 27 14:12:54 2023
Arch:   x86_64
Pid:    89389
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: 253.45 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     Au     Pd               
                 Au     Au    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Pd    APd    AAu    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    APd    APd    Au                
                                                            
                Pd    PPd    PAu    PPd    Pd               
           Pd    APd    PPd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 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 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 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 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 14:19:24  -239.276520
iter:   2 14:21:47  -223.286036  -1.32  -1.20
iter:   3 14:24:11  -236.487975  -1.29  -1.26
iter:   4 14:26:36  -212.751101  -1.06  -1.25
iter:   5 14:28:59  -201.799605  -0.80  -1.40
iter:   6 14:31:23  -192.100130  -1.90  -1.73
iter:   7 14:33:49  -187.688048  -2.02  -1.80
iter:   8 14:36:13  -186.476742  -2.40  -1.85
iter:   9 14:38:37  -185.650723  -2.08  -1.93
iter:  10 14:41:02  -185.921834  -2.57  -2.09
iter:  11 14:43:28  -185.365201  -3.12  -2.11
iter:  12 14:45:45  -185.001484  -3.18  -2.17
iter:  13 14:47:47  -184.859555  -3.09  -2.24
iter:  14 14:49:49  -184.849317c -3.17  -2.36
iter:  15 14:51:52  -184.709847c -3.55  -2.40
iter:  16 14:54:38  -184.796097c -3.68  -2.54
iter:  17 14:57:34  -184.870445c -3.58  -2.54
iter:  18 15:00:33  -184.628146c -3.77  -2.53
iter:  19 15:03:31  -184.614029c -3.89  -2.87
iter:  20 15:06:15  -184.608942c -4.63  -3.04
iter:  21 15:08:44  -184.603949c -4.77  -3.09
iter:  22 15:11:12  -184.600605c -4.69  -3.20
iter:  23 15:13:40  -184.613148c -4.74  -3.29
iter:  24 15:16:08  -184.598244c -5.24  -3.18
iter:  25 15:18:36  -184.598395c -5.66  -3.45
iter:  26 15:21:02  -184.598377c -5.41  -3.53
iter:  27 15:23:41  -184.598695c -6.04  -3.64
iter:  28 15:26:11  -184.598412c -6.36  -3.65
iter:  29 15:28:46  -184.599317c -6.34  -3.74
iter:  30 15:31:22  -184.598498c -6.17  -3.73
iter:  31 15:33:58  -184.598864c -6.40  -3.83
iter:  32 15:36:34  -184.598789c -6.31  -4.01c
iter:  33 15:39:08  -184.598798c -6.39  -4.18c
iter:  34 15:41:40  -184.598598c -6.79  -4.23c
iter:  35 15:44:11  -184.598589c -7.23  -4.35c
iter:  36 15:46:44  -184.598425c -7.45c -4.57c

Converged after 36 iterations.

Dipole moment: (-30.854383, -0.203614, -0.025243) |e|*Ang

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

Kinetic:       -301.333297
Potential:      +30.578232
External:        +0.000000
XC:             +92.391735
Entropy (-ST):   -3.512673
Local:           -4.478759
--------------------------
Free energy:   -186.354761
Extrapolated:  -184.598425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45540    1.47043
  0   478     -0.44033    1.40973
  0   479     -0.41862    1.31560
  0   480     -0.40207    1.23927

  1   477     -0.38443    1.15454
  1   478     -0.37141    1.09046
  1   479     -0.36205    1.04388
  1   480     -0.34927    0.98000


Fermi level: -0.35327

No gap

Forces in eV/Ang:
  0 Pd    0.00763    0.00922    0.13238
  1 Pd    0.06539   -0.12841    0.08698
  2 Pd    0.00971   -0.01649    0.11266
  3 Pd   -0.07456   -0.07476   -0.03573
  4 Au    0.00176   -0.56154   -0.42869
  5 Pd   -0.10566   -0.15901    0.05277
  6 Pd   -0.22890   -0.25164   -0.25728
  7 Pd    0.08593   -0.06612   -0.11161
  8 Pd    0.13671   -0.34769   -0.10388
  9 Au    0.01070   -0.16038    0.20015
 10 Pd    0.00976   -0.29571   -0.06046
 11 Au    0.37252   -0.11084    0.42333
 12 Pd    0.03250   -0.05988    0.05897
 13 Pd    0.09679    0.01344    0.04509
 14 Pd    0.05787   -0.01227    0.19727
 15 Pd   -0.01378   -0.12690    0.09659
 16 Pd    0.02458   -0.04073   -0.05915
 17 Pd   -0.02973    0.11330   -0.03716
 18 Pd    0.00669    0.00173   -0.29541
 19 Pd    0.01112    0.12344   -0.05264
 20 Pd   -0.00172    0.33141    0.06251
 21 Au    0.14151    0.33683   -0.22698
 22 Pd   -0.01067    0.29863    0.05082
 23 Au   -0.35669    0.35749   -0.24783
 24 Pd   -0.08461    0.38733    0.11032
 25 Pd    0.07824   -0.01265   -0.21513
 26 Pd    0.16486    0.19601    0.07781
 27 Pd   -0.08754   -0.02907   -0.25088
 28 Au   -0.00929   -0.00602    0.41389
 29 Pd    0.01328    0.00145   -0.03940
 30 Pd   -0.03531    0.12015   -0.05865
 31 Au   -0.00617    0.02448    0.41259
 32 Pd   -0.00075   -0.04360    0.11436
 33 Pd    0.10552   -0.06411   -0.03732
 34 Pd   -0.01146   -0.01391    0.10884
 35 Pd   -0.08315   -0.15911    0.06775
 36 Pd    0.01865   -0.23982   -0.10899
 37 Pd   -0.08623   -0.04328   -0.07727
 38 Pd    0.20858   -0.35986   -0.11460
 39 Pd    0.10387   -0.15884    0.03632
 40 Pd   -0.04018   -0.15307   -0.08128
 41 Pd   -0.20028    0.00099   -0.04678
 42 Au   -0.11935   -0.24210   -0.01226
 43 Au   -0.12295    0.00318   -0.43340
 44 Au    0.20397    0.15664    0.82097
 45 Pd    0.07076   -0.30881    0.22059
 46 Au   -0.33790    0.09685    0.64507
 47 Pd   -0.14765   -0.11448    0.07264
 48 Pd   -0.12098   -0.09285   -0.21105
 49 Pd   -0.05014    0.24038   -0.07587
 50 Au    0.12721   -0.06224   -0.60985
 51 Pd    0.07046    0.17622    0.04762
 52 Pd   -0.07693    0.15874    0.04396
 53 Pd    0.10003    0.14948    0.04420
 54 Pd    0.08898    0.18877    0.08815
 55 Au    0.07758    0.10099    0.19349
 56 Pd   -0.04415    0.32403   -0.12085
 57 Pd    0.11181   -0.07726   -0.25227
 58 Pd   -0.05523    0.50095   -0.07428
 59 Pd   -0.09817   -0.11926   -0.08486
 60 Pd   -0.07423    0.02809    0.02243
 61 Pd   -0.09551    0.14846   -0.04681
 62 Pd    0.11747   -0.01944   -0.08550
 63 Pd    0.06644    0.14385   -0.00782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703035    0.000922   10.013238    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127576    2.444531   10.008698    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540772   -0.001649   10.011266    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951109    2.449896    9.996427    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377505    3.220342   12.273963    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947999    0.803223   12.322110    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.516911    3.251332   12.291104    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129629    0.812512   12.305671    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553471    1.603480   14.623277    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.959635    4.079583   14.653681    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378305    1.608677   14.627619    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.833346    4.084536   14.675999    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218108    4.908756   16.956395    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805773    2.458716   16.955006    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383117    4.913518   16.970224    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957187    2.444682   16.960157    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542259    4.910671    9.994085    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955592    7.383446    9.996284    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377998    4.914917    9.970459    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797206    7.384460    9.994736    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214686    8.224381   12.323084    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.810245    5.767551   12.294134    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376263    8.221103   12.321915    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.922896    5.769617   12.292049    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368869    6.591726   14.644697    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803918    9.009099   14.612152    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231344    6.572593   14.641446    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624869    9.007457   14.608578    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.376400   -0.000602   16.991887    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634950    7.372262   16.946558    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.536269    0.012015   16.944633    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.795477    7.374565   16.991756    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377255   -0.004360   10.011436    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.806646    2.450961    9.996268    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863597   -0.001391   10.010884    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275192    2.441461   10.006775    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704137    3.252514   12.305933    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274884    0.814796   12.309106    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235716    3.240510   12.305373    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806481    0.803240   12.320465    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210840    1.622941   14.625537    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.613595    4.095719   14.628987    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.690337    1.614038   14.632439    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.108741    4.095938   14.590325    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.560198    4.930408   17.032594    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128112    2.426491   16.972557    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.668482    4.924429   17.015005    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268742    2.445924   16.957762    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202760    4.905459    9.978895    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628609    7.396154    9.992413    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.714993    4.908520    9.939015    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.128083    7.389738   10.004762    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532108    8.207114   12.321228    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131039    5.748816   12.321253    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061285    8.210117   12.325647    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.641381    5.743967   12.336182    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047972    6.585395   14.621580    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482332    9.002638   14.608439    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534278    6.603087   14.626237    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948748    8.998438   14.625180    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694848    0.002809   16.952741    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949014    7.386962   16.945816    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876490   -0.001944   16.941948    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127680    7.386501   16.949716    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:50:30  -200.951580  -1.36
iter:   2 15:52:40  -228.895690  -1.20  -1.73
iter:   3 15:54:49  -188.416601  -1.78  -1.53
iter:   4 15:57:10  -185.997885  -2.62  -2.10
iter:   5 16:00:24  -185.773489  -2.80  -2.31
iter:   6 16:03:23  -185.122993  -3.17  -2.30
iter:   7 16:06:01  -185.014332  -3.48  -2.57
iter:   8 16:08:39  -184.969629c -3.58  -2.70
iter:   9 16:11:12  -184.954345c -3.90  -2.83
iter:  10 16:13:47  -184.949120c -4.35  -2.93
iter:  11 16:16:24  -184.958681c -4.65  -3.00
iter:  12 16:18:59  -184.938089c -4.80  -2.96
iter:  13 16:21:35  -184.935971c -4.83  -3.10
iter:  14 16:24:12  -184.934051c -4.83  -3.22
iter:  15 16:26:48  -184.932692c -5.28  -3.27
iter:  16 16:29:24  -184.933497c -5.34  -3.33
iter:  17 16:32:02  -184.938205c -5.24  -3.31
iter:  18 16:34:38  -184.932407c -5.33  -3.30
iter:  19 16:37:14  -184.930967c -5.45  -3.40
iter:  20 16:39:50  -184.930610c -5.72  -3.58
iter:  21 16:42:25  -184.930248c -5.90  -3.62
iter:  22 16:45:01  -184.930027c -6.11  -3.75
iter:  23 16:47:38  -184.932332c -5.62  -3.78
iter:  24 16:50:13  -184.929964c -6.10  -3.64
iter:  25 16:52:53  -184.930050c -6.54  -3.93
iter:  26 16:55:27  -184.930102c -6.72  -4.03c
iter:  27 16:58:05  -184.930298c -6.94  -4.07c
iter:  28 17:00:44  -184.930230c -6.96  -4.09c
iter:  29 17:03:22  -184.930585c -7.05  -4.16c
iter:  30 17:05:57  -184.930305c -6.89  -4.14c
iter:  31 17:08:08  -184.930468c -7.03  -4.13c
iter:  32 17:10:23  -184.930528c -7.28  -4.37c
iter:  33 17:12:38  -184.930612c -7.47c -4.46c

Converged after 33 iterations.

Dipole moment: (-30.034572, -1.704888, -0.035587) |e|*Ang

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

Kinetic:       -317.673555
Potential:      +44.516465
External:        +0.000000
XC:             +94.446761
Entropy (-ST):   -3.521327
Local:           -4.459619
--------------------------
Free energy:   -186.691275
Extrapolated:  -184.930612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45769    1.45821
  0   478     -0.44146    1.39178
  0   479     -0.42389    1.31497
  0   480     -0.40801    1.24174

  1   477     -0.38948    1.15277
  1   478     -0.37448    1.07880
  1   479     -0.36624    1.03778
  1   480     -0.35529    0.98304


Fermi level: -0.35868

No gap

Forces in eV/Ang:
  0 Pd   -0.00042    0.01001    0.04124
  1 Pd   -0.00864   -0.08702   -0.05473
  2 Pd    0.01280    0.00514    0.00202
  3 Pd   -0.05702   -0.07898   -0.13389
  4 Au    0.02356    0.14309    0.05762
  5 Pd   -0.01688   -0.07582   -0.03139
  6 Pd    0.03921   -0.04470   -0.05369
  7 Pd   -0.03313   -0.00352   -0.02992
  8 Pd   -0.01809   -0.05031   -0.03897
  9 Au    0.02803    0.06465   -0.06940
 10 Pd    0.04953   -0.13190    0.01262
 11 Au   -0.13381    0.06507   -0.19646
 12 Pd    0.01710    0.03281    0.15054
 13 Pd    0.00697   -0.09176    0.07834
 14 Pd    0.02498    0.02065    0.10571
 15 Pd    0.00386   -0.04786    0.05621
 16 Pd    0.00020   -0.02747   -0.09422
 17 Pd    0.01134    0.10832   -0.06852
 18 Pd   -0.01138    0.00933   -0.09790
 19 Pd   -0.00415    0.10098   -0.06608
 20 Pd    0.03060    0.07599   -0.04195
 21 Au   -0.12591   -0.10400    0.05866
 22 Pd   -0.03545    0.11825   -0.00825
 23 Au    0.13138   -0.11395    0.03638
 24 Pd    0.02955   -0.01028   -0.00916
 25 Pd    0.00047   -0.04885    0.02502
 26 Pd   -0.05540    0.09403    0.08212
 27 Pd    0.06634   -0.00020    0.03630
 28 Au    0.02283   -0.03060    0.15869
 29 Pd   -0.00033    0.07560   -0.02241
 30 Pd   -0.01350   -0.02206   -0.06437
 31 Au    0.00439    0.04193    0.22651
 32 Pd    0.00187    0.01585    0.07660
 33 Pd    0.07733   -0.07407   -0.12674
 34 Pd   -0.00903   -0.01057    0.02779
 35 Pd    0.00369   -0.06400   -0.03847
 36 Pd   -0.05504   -0.04099   -0.16354
 37 Pd    0.00380   -0.06622   -0.01568
 38 Pd   -0.00867   -0.01043   -0.02317
 39 Pd    0.04534   -0.09267   -0.01401
 40 Pd   -0.02126   -0.13535   -0.03406
 41 Pd    0.11833   -0.01149    0.04696
 42 Au   -0.00513   -0.03969    0.02649
 43 Au   -0.02024    0.07843    0.22199
 44 Au   -0.09663    0.01555    0.27958
 45 Pd    0.01128    0.02188   -0.02286
 46 Au    0.06522   -0.04332    0.19590
 47 Pd   -0.03566   -0.04162    0.00487
 48 Pd    0.02736   -0.03298   -0.07025
 49 Pd   -0.00732    0.04279    0.03554
 50 Au   -0.01540    0.02123   -0.23725
 51 Pd    0.00944    0.05941    0.04325
 52 Pd   -0.01631    0.14461   -0.07280
 53 Pd   -0.11466    0.05248   -0.13018
 54 Pd    0.00990    0.05828   -0.04878
 55 Au    0.11313   -0.02540   -0.18838
 56 Pd    0.04867    0.04478    0.10162
 57 Pd   -0.05361    0.06525    0.03800
 58 Pd   -0.02958   -0.04126    0.09616
 59 Pd   -0.00865    0.04109   -0.04521
 60 Pd   -0.01900   -0.03690   -0.01813
 61 Pd   -0.02364    0.07717    0.01618
 62 Pd    0.00996   -0.00228   -0.08503
 63 Pd   -0.00226    0.03385   -0.02203

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703126    0.002161   10.020016    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127805    2.432902   10.004356    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542320   -0.001389   10.013479    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943659    2.440081    9.981401    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.380069    3.225779   12.272565    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944313    0.792256   12.319669    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517071    3.242070   12.280775    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127589    0.810963   12.300478    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553948    1.591913   14.617248    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.962839    4.083691   14.649765    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383802    1.589259   14.627905    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.825559    4.089568   14.662377    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220523    4.911222   16.973623    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808237    2.449090   16.964227    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.386827    4.915520   16.985083    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957358    2.437289   16.967910    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542716    4.906996    9.982909    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956283    7.397098    9.988259    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376893    4.915951    9.954702    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796957    7.397502    9.986700    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217945    8.238421   12.319681    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.799216    5.762337   12.296420    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372263    8.239105   12.321928    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.930701    5.763699   12.291570    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370547    6.597481   14.645667    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.805354    9.003624   14.611031    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228308    6.586174   14.651652    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630450    9.006920   14.608036    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.378689   -0.003998   17.016278    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635150    7.380415   16.943451    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534193    0.011772   16.936674    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.795840    7.379506   17.023414    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377443   -0.003429   10.021696    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.816828    2.441863    9.981982    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862423   -0.002774   10.015799    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274116    2.431763   10.003839    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698551    3.243860   12.286421    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.273766    0.806910   12.306052    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238479    3.233015   12.300852    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.813194    0.790463   12.319602    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207842    1.605679   14.620435    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.622768    4.094502   14.633206    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.687672    1.605483   14.635070    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.104388    4.104426   14.606513    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.553423    4.934854   17.077191    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130578    2.423373   16.974007    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.669508    4.921488   17.047491    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.262293    2.439421   16.959572    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203559    4.900269    9.967606    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626934    7.405012    9.994890    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.715590    4.909700    9.902707    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130345    7.399246   10.010255    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528992    8.225472   12.314180    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120484    5.757105   12.308041    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063925    8.219726   12.321964    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.654917    5.743025   12.319358    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052422    6.595949   14.630364    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478549    9.008284   14.608056    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530120    6.607525   14.635258    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946079    9.000743   14.618816    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.691491   -0.000660   16.951189    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944781    7.397888   16.946726    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.879642   -0.002533   16.931292    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128614    7.392688   16.947209    ( 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 17:16:43  -187.829190  -2.08
iter:   2 17:19:54  -192.193975  -2.03  -2.11
iter:   3 17:23:10  -186.982622  -2.38  -1.93
iter:   4 17:26:26  -185.195126  -3.24  -2.18
iter:   5 17:29:38  -185.050433  -3.80  -2.66
iter:   6 17:32:15  -185.019870c -4.01  -2.86
iter:   7 17:34:55  -185.007876c -4.39  -2.98
iter:   8 17:37:34  -185.000921c -4.34  -3.11
iter:   9 17:40:13  -184.999627c -4.89  -3.26
iter:  10 17:42:55  -184.999714c -5.18  -3.33
iter:  11 17:45:35  -184.999333c -5.42  -3.37
iter:  12 17:48:14  -184.997173c -5.48  -3.42
iter:  13 17:50:54  -184.996897c -5.55  -3.59
iter:  14 17:53:34  -184.996926c -5.92  -3.71
iter:  15 17:56:10  -184.996801c -6.23  -3.72
iter:  16 17:58:46  -184.996590c -6.28  -3.81
iter:  17 18:01:22  -184.997097c -6.16  -3.74
iter:  18 18:03:58  -184.996197c -6.29  -3.83
iter:  19 18:06:36  -184.996053c -6.62  -3.97
iter:  20 18:09:17  -184.996034c -6.76  -4.07c
iter:  21 18:11:58  -184.996106c -6.74  -4.10c
iter:  22 18:14:39  -184.995971c -6.77  -4.21c
iter:  23 18:17:20  -184.996187c -6.77  -4.17c
iter:  24 18:19:54  -184.996048c -7.43c -4.29c

Converged after 24 iterations.

Dipole moment: (-30.027118, -1.900608, -0.043220) |e|*Ang

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

Kinetic:       -324.885307
Potential:      +50.570627
External:        +0.000000
XC:             +95.603389
Entropy (-ST):   -3.523279
Local:           -4.523117
--------------------------
Free energy:   -186.757687
Extrapolated:  -184.996048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45874    1.44589
  0   478     -0.44331    1.38197
  0   479     -0.42744    1.31225
  0   480     -0.41226    1.24224

  1   477     -0.39260    1.14776
  1   478     -0.37680    1.06973
  1   479     -0.36886    1.03016
  1   480     -0.36029    0.98731


Fermi level: -0.36283

No gap

Forces in eV/Ang:
  0 Pd    0.00139    0.01451   -0.04263
  1 Pd   -0.02543   -0.03329   -0.09638
  2 Pd    0.00743    0.00632   -0.07010
  3 Pd    0.01852   -0.03605   -0.07692
  4 Au    0.00296   -0.01394   -0.03829
  5 Pd    0.05107    0.06639   -0.01994
  6 Pd    0.01179    0.03330    0.03042
  7 Pd   -0.04083    0.03558    0.02948
  8 Pd   -0.02094    0.06980   -0.02547
  9 Au   -0.07324    0.01263    0.07604
 10 Pd    0.00493    0.00259    0.03459
 11 Au   -0.00480   -0.00824   -0.00160
 12 Pd   -0.01812    0.00163    0.04301
 13 Pd   -0.00662   -0.01602   -0.00711
 14 Pd   -0.00943   -0.00099    0.02613
 15 Pd    0.00718    0.01739   -0.01386
 16 Pd    0.00701   -0.00216   -0.04785
 17 Pd    0.01531    0.02812   -0.02222
 18 Pd   -0.00282    0.00320   -0.05275
 19 Pd   -0.00236    0.02382   -0.00015
 20 Pd   -0.01501   -0.11223   -0.01425
 21 Au    0.05171    0.02118   -0.03285
 22 Pd   -0.00426   -0.04709   -0.01232
 23 Au   -0.01780    0.00028   -0.01154
 24 Pd    0.02082   -0.00715    0.05420
 25 Pd   -0.01573   -0.04737    0.06345
 26 Pd   -0.02528   -0.01992    0.00249
 27 Pd    0.06081   -0.00090    0.07297
 28 Au    0.00793   -0.00955    0.10687
 29 Pd    0.00617    0.03434    0.02379
 30 Pd   -0.00848   -0.02293   -0.02723
 31 Au   -0.01685    0.01016    0.13567
 32 Pd   -0.00018    0.04239    0.00051
 33 Pd   -0.00161   -0.03569   -0.06563
 34 Pd   -0.00230    0.00812   -0.07398
 35 Pd    0.02090   -0.02773   -0.08012
 36 Pd    0.01843    0.02535   -0.05012
 37 Pd    0.02940    0.02418    0.01330
 38 Pd   -0.02553    0.03740   -0.00081
 39 Pd   -0.03996    0.08272   -0.02983
 40 Pd   -0.01926    0.03531   -0.01708
 41 Pd    0.03482    0.02824    0.04235
 42 Au    0.04060    0.06441   -0.01801
 43 Au    0.04122    0.02502    0.10954
 44 Au   -0.00940   -0.02378    0.12137
 45 Pd   -0.00247    0.03058   -0.03352
 46 Au    0.03949   -0.02397    0.11582
 47 Pd   -0.00941   -0.01032   -0.00294
 48 Pd    0.01076    0.00547   -0.01258
 49 Pd   -0.00344    0.00034    0.00223
 50 Au   -0.00843    0.00837   -0.16198
 51 Pd   -0.00232    0.00771   -0.01341
 52 Pd    0.04091   -0.08186   -0.00330
 53 Pd    0.00312   -0.02424   -0.06940
 54 Pd   -0.02149   -0.03087   -0.00068
 55 Au   -0.04847   -0.01371   -0.06782
 56 Pd   -0.00277   -0.04280    0.05226
 57 Pd   -0.05374    0.00296    0.07882
 58 Pd    0.00334   -0.10314    0.02614
 59 Pd    0.01000   -0.01878   -0.02467
 60 Pd    0.00557   -0.02184    0.00916
 61 Pd    0.00447    0.01342    0.02489
 62 Pd   -0.01076   -0.00337   -0.01853
 63 Pd   -0.01582    0.01001    0.02908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703360    0.004405   10.017628    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125039    2.424325    9.991409    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543798   -0.000595   10.006086    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943105    2.432011    9.966716    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.381303    3.223430   12.265500    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948897    0.796043   12.316624    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517574    3.241948   12.279916    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122252    0.814533   12.301870    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552130    1.595090   14.611627    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.954945    4.085927   14.658689    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386303    1.581746   14.631996    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.823980    4.089761   14.659452    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219247    4.911990   16.984977    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808676    2.443936   16.966652    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.387169    4.916019   16.994167    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958239    2.436385   16.969237    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543840    4.905315    9.972995    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958271    7.405653    9.982659    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376203    4.916701    9.941608    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796631    7.405366    9.983746    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.217186    8.230781   12.317055    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.802491    5.764667   12.292150    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.370345    8.240676   12.320639    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.929573    5.763309   12.288902    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373304    6.600236   14.653151    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804244    8.995893   14.617523    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224897    6.589152   14.655734    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639432    9.006501   14.615739    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.380396   -0.006343   17.039462    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636035    7.387393   16.945162    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.532295    0.009394   16.930385    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.793861    7.382528   17.052585    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377481    0.001913   10.025714    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.820520    2.434124    9.968928    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861695   -0.002300   10.008821    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.275962    2.424386    9.993283    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699022    3.243016   12.273205    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276631    0.807043   12.306323    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237180    3.233519   12.298728    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.810989    0.795652   12.315799    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204285    1.603545   14.616258    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629265    4.097573   14.639636    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.691251    1.609472   14.633684    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.107459    4.110377   14.623550    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.550879    4.934110   17.110748    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131414    2.424734   16.971335    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.673235    4.917971   17.075515    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.258315    2.435460   16.960138    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204622    4.898788    9.961331    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625727    7.409089    9.995667    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.715311    4.910854    9.867867    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.131131    7.404169   10.010661    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532644    8.222268   12.311594    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117755    5.757567   12.295244    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062557    8.219987   12.321028    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.653845    5.741463   12.306192    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053385    6.595652   14.639225    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471149    9.010210   14.616526    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528890    6.598516   14.641187    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945981    8.998683   14.613264    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690722   -0.004394   16.951893    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943488    7.403869   16.949892    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.879893   -0.003231   16.925048    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127272    7.396634   16.949911    ( 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 18:23:06  -185.996580  -2.51
iter:   2 18:25:19  -187.145483  -2.49  -2.30
iter:   3 18:27:57  -186.214059  -2.78  -2.18
iter:   4 18:31:06  -185.049432  -3.66  -2.28
iter:   5 18:34:11  -185.037457  -4.36  -3.05
iter:   6 18:37:23  -185.030908c -4.49  -3.12
iter:   7 18:40:32  -185.026730c -4.95  -3.21
iter:   8 18:43:39  -185.024090c -4.87  -3.35
iter:   9 18:46:15  -185.023507c -5.44  -3.49
iter:  10 18:48:50  -185.023045c -5.70  -3.56
iter:  11 18:51:28  -185.023393c -5.67  -3.67
iter:  12 18:54:05  -185.024792c -5.83  -3.76
iter:  13 18:56:42  -185.022978c -5.96  -3.68
iter:  14 18:59:19  -185.022728c -6.48  -3.79
iter:  15 19:01:56  -185.022602c -6.79  -4.02c
iter:  16 19:04:33  -185.022432c -6.65  -4.05c
iter:  17 19:07:11  -185.022292c -6.60  -4.16c
iter:  18 19:09:48  -185.022440c -6.93  -4.21c
iter:  19 19:12:24  -185.022260c -7.28  -4.25c
iter:  20 19:14:58  -185.022321c -7.30  -4.32c
iter:  21 19:17:34  -185.022273c -7.35  -4.43c
iter:  22 19:20:11  -185.022295c -7.39  -4.53c
iter:  23 19:22:44  -185.022297c -7.88c -4.61c

Converged after 23 iterations.

Dipole moment: (-29.741912, -1.822957, -0.045929) |e|*Ang

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

Kinetic:       -330.767647
Potential:      +55.406591
External:        +0.000000
XC:             +96.660778
Entropy (-ST):   -3.520848
Local:           -4.561595
--------------------------
Free energy:   -186.782721
Extrapolated:  -185.022297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46075    1.43824
  0   478     -0.44655    1.37916
  0   479     -0.43209    1.31562
  0   480     -0.41639    1.24326

  1   477     -0.39602    1.14537
  1   478     -0.37941    1.06330
  1   479     -0.37146    1.02363
  1   480     -0.36391    0.98585


Fermi level: -0.36674

No gap

Forces in eV/Ang:
  0 Pd    0.00262    0.00496   -0.04660
  1 Pd    0.00005    0.02282   -0.06841
  2 Pd   -0.00590    0.00524   -0.02937
  3 Pd    0.02243    0.02107   -0.03472
  4 Au   -0.02310    0.04225   -0.03433
  5 Pd   -0.01314    0.02827    0.00152
  6 Pd   -0.00310    0.05785    0.00375
  7 Pd    0.02543   -0.01094    0.00434
  8 Pd    0.00162    0.04199   -0.01079
  9 Au    0.00618    0.00505    0.04700
 10 Pd   -0.03301    0.08322    0.03956
 11 Au   -0.00232   -0.00545    0.04088
 12 Pd   -0.01359    0.00151   -0.01153
 13 Pd   -0.01527    0.02318   -0.02790
 14 Pd   -0.01520   -0.00427   -0.00298
 15 Pd    0.00380    0.01701   -0.01785
 16 Pd    0.00545   -0.00851   -0.02386
 17 Pd    0.01077   -0.02331   -0.00961
 18 Pd    0.00340   -0.00251   -0.00469
 19 Pd   -0.00502   -0.01757   -0.00081
 20 Pd   -0.00585   -0.01893    0.02506
 21 Au   -0.00892   -0.00932   -0.03017
 22 Pd    0.02429   -0.08147   -0.00783
 23 Au    0.01059   -0.02169   -0.01285
 24 Pd    0.00885   -0.05017    0.05025
 25 Pd    0.00486    0.00071    0.03318
 26 Pd    0.00173   -0.06182    0.01642
 27 Pd   -0.00947    0.01181    0.02112
 28 Au   -0.00901    0.02955    0.06685
 29 Pd   -0.01012   -0.03132    0.04491
 30 Pd    0.00534    0.00263   -0.00931
 31 Au   -0.00238   -0.02813    0.06354
 32 Pd    0.00260    0.01634   -0.03322
 33 Pd   -0.01883    0.02032   -0.03830
 34 Pd    0.00746    0.00727   -0.04993
 35 Pd    0.00621    0.01562   -0.06041
 36 Pd    0.03558    0.09137   -0.00025
 37 Pd   -0.01118    0.03964   -0.00967
 38 Pd   -0.00122    0.04384   -0.01844
 39 Pd    0.00155    0.03031   -0.01565
 40 Pd    0.02367    0.07314   -0.01179
 41 Pd   -0.00323    0.04811    0.01844
 42 Au    0.00644    0.04771   -0.00876
 43 Au   -0.00418    0.02353    0.00130
 44 Au    0.02608   -0.00369    0.06203
 45 Pd   -0.00519    0.01321   -0.01160
 46 Au   -0.00684    0.00257    0.05841
 47 Pd    0.01326    0.01359   -0.01752
 48 Pd   -0.00062   -0.00138   -0.01563
 49 Pd    0.00872   -0.01627   -0.02895
 50 Au   -0.00280   -0.00529   -0.07548
 51 Pd   -0.00788   -0.01291   -0.03516
 52 Pd   -0.00867   -0.05831    0.03071
 53 Pd   -0.00212   -0.07403   -0.00580
 54 Pd   -0.00675   -0.04370    0.03701
 55 Au    0.00201   -0.04091    0.01232
 56 Pd   -0.02705   -0.09008   -0.01035
 57 Pd    0.00919   -0.04280    0.01636
 58 Pd    0.00690   -0.05292    0.01026
 59 Pd   -0.00658   -0.01275   -0.00056
 60 Pd    0.00657    0.01185   -0.00981
 61 Pd    0.00338   -0.03950    0.01945
 62 Pd   -0.01344    0.00213    0.00226
 63 Pd   -0.00164   -0.03345    0.04775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703817    0.006131   10.011323    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123974    2.422413    9.976361    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543796    0.000476    9.999509    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944837    2.430302    9.954011    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.379025    3.229528   12.258174    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948359    0.799746   12.315244    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.517524    3.248518   12.278656    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123297    0.814213   12.302259    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.551634    1.600465   14.607122    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.953252    4.088227   14.667780    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383611    1.587378   14.639052    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.821585    4.089955   14.661487    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217258    4.912918   16.990420    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807081    2.443603   16.965189    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385767    4.915949   16.999441    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959132    2.437287   16.968459    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545070    4.902961    9.964222    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960632    7.407816    9.977966    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376223    4.916807    9.933675    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795775    7.407946    9.981279    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216608    8.227237   12.318893    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.800707    5.763244   12.286905    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.372304    8.232777   12.319044    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.932049    5.759029   12.286216    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375891    6.595085   14.662958    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804653    8.992173   14.624515    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223236    6.583852   14.661088    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642521    9.007887   14.621665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.380186   -0.003738   17.061025    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635017    7.387075   16.951488    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531993    0.008720   16.925494    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.792837    7.380606   17.077134    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377880    0.006370   10.024251    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.820890    2.432544    9.956477    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862257   -0.001332   10.000023    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.277407    2.422276    9.980480    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703172    3.253970   12.265115    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276089    0.811299   12.304681    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.236806    3.238767   12.294766    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.811334    0.799888   12.312042    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205708    1.610109   14.612302    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632892    4.105128   14.645315    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.693168    1.616341   14.632377    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.107469    4.117201   14.633098    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.552263    4.933909   17.138522    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131364    2.426782   16.968803    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.674122    4.916445   17.098895    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.257688    2.434854   16.958198    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205153    4.897282    9.955164    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626226    7.409658    9.992453    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.714829    4.910802    9.838919    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130664    7.405666   10.006847    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.532426    8.215847   12.313659    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114696    5.748837   12.287440    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061464    8.215500   12.325083    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.655775    5.735063   12.300052    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050791    6.584676   14.642673    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468893    9.006045   14.622121    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528746    6.588188   14.646327    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.944694    8.996593   14.610117    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690847   -0.004773   16.950566    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942855    7.402384   16.953937    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.878569   -0.003287   16.921348    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.126634    7.394454   16.957078    ( 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 19:26:29  -185.862045  -2.62
iter:   2 19:29:08  -185.999931  -2.60  -2.34
iter:   3 19:31:30  -186.062474c -3.03  -2.42
iter:   4 19:33:42  -185.059865  -3.63  -2.29
iter:   5 19:35:54  -185.048025  -4.66  -3.03
iter:   6 19:38:07  -185.042689c -4.46  -3.15
iter:   7 19:40:25  -185.039574c -5.07  -3.26
iter:   8 19:43:34  -185.037659c -5.02  -3.40
iter:   9 19:46:41  -185.037318c -5.74  -3.56
iter:  10 19:49:50  -185.037243c -5.84  -3.60
iter:  11 19:52:49  -185.038124c -5.71  -3.71
iter:  12 19:55:23  -185.038511c -5.71  -3.73
iter:  13 19:58:00  -185.037059c -6.01  -3.55
iter:  14 20:00:36  -185.036816c -6.62  -3.97
iter:  15 20:03:11  -185.036793c -6.74  -4.02c
iter:  16 20:05:47  -185.036654c -6.69  -4.11c
iter:  17 20:08:23  -185.036601c -6.65  -4.19c
iter:  18 20:11:00  -185.036460c -6.91  -4.25c
iter:  19 20:13:39  -185.036501c -7.13  -4.12c
iter:  20 20:16:14  -185.036466c -7.44c -4.40c

Converged after 20 iterations.

Dipole moment: (-29.979826, -2.296394, -0.047477) |e|*Ang

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

Kinetic:       -337.190776
Potential:      +60.779485
External:        +0.000000
XC:             +97.709883
Entropy (-ST):   -3.517730
Local:           -4.576193
--------------------------
Free energy:   -186.795331
Extrapolated:  -185.036466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46382    1.43632
  0   478     -0.45001    1.37878
  0   479     -0.43651    1.31954
  0   480     -0.41954    1.24143

  1   477     -0.39916    1.14339
  1   478     -0.38232    1.06009
  1   479     -0.37454    1.02129
  1   480     -0.36704    0.98380


Fermi level: -0.37028

No gap

Forces in eV/Ang:
  0 Pd    0.00216   -0.00375   -0.00728
  1 Pd    0.01436    0.03581   -0.00191
  2 Pd   -0.00511   -0.00375    0.00893
  3 Pd    0.00758    0.03433    0.00612
  4 Au   -0.01113   -0.01717   -0.00723
  5 Pd   -0.00887    0.00785    0.00710
  6 Pd   -0.01267    0.01605   -0.02064
  7 Pd    0.01066   -0.00768   -0.02153
  8 Pd   -0.00075    0.01859   -0.01050
  9 Au   -0.00016    0.00665    0.00552
 10 Pd   -0.01089    0.03533   -0.01110
 11 Au    0.02030   -0.00374    0.01142
 12 Pd   -0.00202   -0.01040   -0.02029
 13 Pd    0.00171    0.02552   -0.01105
 14 Pd   -0.00717   -0.00525    0.01200
 15 Pd   -0.01579    0.00652    0.01144
 16 Pd   -0.00052    0.00427   -0.00308
 17 Pd   -0.00899   -0.03687    0.01146
 18 Pd    0.00550    0.00375   -0.01240
 19 Pd    0.00796   -0.02679   -0.00422
 20 Pd    0.01576    0.00534    0.03526
 21 Au    0.02468   -0.00211    0.00536
 22 Pd    0.00873   -0.02399    0.01531
 23 Au   -0.02669    0.01343    0.00225
 24 Pd    0.00918   -0.01474    0.02666
 25 Pd   -0.00599    0.00437    0.00416
 26 Pd   -0.00138   -0.02323    0.00842
 27 Pd   -0.01076    0.00076    0.00253
 28 Au   -0.00675    0.00830    0.00000
 29 Pd   -0.00484   -0.03212    0.02196
 30 Pd    0.00676    0.00890    0.00706
 31 Au    0.00244   -0.01126   -0.00438
 32 Pd    0.00063   -0.01839   -0.01533
 33 Pd   -0.01717    0.03749   -0.00058
 34 Pd    0.01003   -0.01012   -0.00149
 35 Pd    0.00223    0.03203   -0.00805
 36 Pd    0.02868    0.02534   -0.00747
 37 Pd    0.00737    0.01818   -0.02549
 38 Pd    0.00582    0.01582   -0.02483
 39 Pd   -0.00316   -0.00210    0.01599
 40 Pd    0.01851    0.04050   -0.01844
 41 Pd   -0.03085    0.02021    0.00874
 42 Au   -0.00877    0.00474   -0.04332
 43 Au    0.00425   -0.00825   -0.01423
 44 Au    0.01791   -0.00623    0.00922
 45 Pd   -0.00083    0.00204    0.00896
 46 Au   -0.01922    0.00653    0.01102
 47 Pd    0.01285    0.01741   -0.00992
 48 Pd   -0.00202    0.00563   -0.01445
 49 Pd    0.01094   -0.01349   -0.01141
 50 Au    0.00150    0.00028   -0.00615
 51 Pd   -0.00452   -0.01757   -0.00902
 52 Pd   -0.02225   -0.02717    0.01667
 53 Pd    0.02270   -0.03633   -0.00581
 54 Pd    0.00102   -0.02189    0.03079
 55 Au   -0.01888    0.00652    0.01006
 56 Pd   -0.02695   -0.02763   -0.00231
 57 Pd    0.00615   -0.02093   -0.00715
 58 Pd    0.00911    0.00293    0.00203
 59 Pd    0.00528   -0.00399   -0.00166
 60 Pd    0.00012    0.01349   -0.02013
 61 Pd    0.00228   -0.02731    0.00492
 62 Pd   -0.00939    0.00379    0.00180
 63 Pd   -0.00724   -0.02758    0.01962

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    46.449    46.449   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    201.726   201.726   0.9% |
Hamiltonian:                                26.798     0.117   0.0% |
 Atomic:                                     7.084     5.706   0.0% |
  XC Correction:                             1.377     1.377   0.0% |
 Calculate atomic Hamiltonians:             14.672    14.672   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 4.857     4.857   0.0% |
LCAO initialization:                       212.162     0.387   0.0% |
 LCAO eigensolver:                           8.617     0.003   0.0% |
  Calculate projections:                     0.121     0.121   0.0% |
  DenseAtomicCorrection:                     0.097     0.097   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           1.101     1.101   0.0% |
  Potential matrix:                          7.220     7.220   0.0% |
  Sum over cells:                            0.063     0.063   0.0% |
 LCAO to grid:                             201.101   201.101   0.9% |
 Set positions (LCAO WFS):                   2.057     0.477   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.150     1.150   0.0% |
  ST tci:                                    0.350     0.350   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.551     0.551   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                               21283.992  1313.541   6.0% |-|
 Davidson:                               17802.738  3502.209  16.0% |-----|
  Apply H:                                1461.660  1431.178   6.6% |--|
   HMM T:                                   30.482    30.482   0.1% |
  Subspace diag:                          2848.512     0.045   0.0% |
   calc_h_matrix:                         1994.032   557.674   2.6% ||
    Apply H:                              1436.358  1404.371   6.4% |--|
     HMM T:                                 31.987    31.987   0.1% |
   diagonalize:                             59.224    59.224   0.3% |
   rotate_psi:                             795.211   795.211   3.6% ||
  calc. matrices:                         6193.466  3284.270  15.0% |-----|
   Apply H:                               2909.196  2847.768  13.0% |----|
    HMM T:                                  61.428    61.428   0.3% |
  diagonalize:                            2276.885  2276.885  10.4% |---|
  rotate_psi:                             1520.005  1520.005   7.0% |--|
 Density:                                 1450.127     0.010   0.0% |
  Atomic density matrices:                   3.415     3.415   0.0% |
  Mix:                                     536.652   536.652   2.5% ||
  Multipole moments:                         0.154     0.154   0.0% |
  Pseudo density:                          909.896   909.887   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              660.872     3.586   0.0% |
  Atomic:                                   89.429    51.072   0.2% |
   XC Correction:                           38.357    38.357   0.2% |
  Calculate atomic Hamiltonians:           430.658   430.658   2.0% ||
  Communicate:                               0.273     0.273   0.0% |
  Poisson:                                   1.599     1.599   0.0% |
  XC 3D grid:                              135.327   135.327   0.6% |
 Orthonormalize:                            56.714     0.003   0.0% |
  calc_s_matrix:                             9.876     9.876   0.0% |
  inverse-cholesky:                          0.945     0.945   0.0% |
  projections:                              30.383    30.383   0.1% |
  rotate_psi_s:                             15.507    15.507   0.1% |
Set symmetry:                                0.006     0.006   0.0% |
Other:                                      69.833    69.833   0.3% |
-------------------------------------------------------------------
Total:                                             21841.575 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:16:56 2023
