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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 12:50:18 2023
Arch:   x86_64
Pid:    91187
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: -13577760.494947

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: 254.25 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 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 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 12:55:38  -234.598328
iter:   2 12:57:38  -218.870905  -1.32  -1.20
iter:   3 13:00:19  -232.605266  -1.29  -1.27
iter:   4 13:03:05  -204.995502  -1.13  -1.25
iter:   5 13:05:52  -196.382844  -0.78  -1.41
iter:   6 13:08:39  -188.584236  -1.90  -1.73
iter:   7 13:11:21  -184.234533  -2.09  -1.80
iter:   8 13:14:09  -182.695407  -2.36  -1.85
iter:   9 13:17:02  -181.655013  -2.00  -1.93
iter:  10 13:19:47  -181.679087  -2.69  -2.12
iter:  11 13:22:33  -182.478546  -3.01  -2.18
iter:  12 13:25:25  -181.312309  -3.11  -2.13
iter:  13 13:28:13  -181.127354  -3.05  -2.31
iter:  14 13:31:04  -181.033717c -3.33  -2.52
iter:  15 13:33:49  -180.992222c -3.76  -2.63
iter:  16 13:36:36  -180.984187c -4.06  -2.77
iter:  17 13:39:22  -181.146041c -3.74  -2.81
iter:  18 13:42:09  -180.951624c -4.11  -2.66
iter:  19 13:44:58  -180.945834c -4.39  -3.03
iter:  20 13:47:46  -180.943882c -5.09  -3.15
iter:  21 13:50:36  -180.942623c -5.09  -3.21
iter:  22 13:53:27  -180.941811c -5.16  -3.28
iter:  23 13:56:19  -180.946691c -4.83  -3.35
iter:  24 13:59:11  -180.942526c -5.22  -3.33
iter:  25 14:02:02  -180.940925c -5.47  -3.33
iter:  26 14:04:52  -180.942187c -5.80  -3.52
iter:  27 14:07:42  -180.941292c -6.11  -3.56
iter:  28 14:10:33  -180.941040c -6.17  -3.66
iter:  29 14:13:24  -180.941519c -6.46  -3.77
iter:  30 14:16:16  -180.940184c -5.77  -3.82
iter:  31 14:19:07  -180.941126c -6.28  -3.79
iter:  32 14:21:56  -180.940640c -6.44  -4.03c
iter:  33 14:24:43  -180.940289c -6.77  -4.30c
iter:  34 14:27:32  -180.940245c -7.22  -4.39c
iter:  35 14:30:13  -180.940312c -7.59c -4.42c

Converged after 35 iterations.

Dipole moment: (-31.842395, -1.400825, 0.099195) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -305.305771
Potential:      +38.911304
External:        +0.000000
XC:             +91.636400
Entropy (-ST):   -3.497893
Local:           -4.433299
--------------------------
Free energy:   -182.689258
Extrapolated:  -180.940312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51271    1.49545
  0   470     -0.48687    1.39188
  0   471     -0.46798    1.30913
  0   472     -0.46465    1.29401

  1   469     -0.44392    1.19667
  1   470     -0.43492    1.15309
  1   471     -0.42704    1.11439
  1   472     -0.42303    1.09456


Fermi level: -0.40406

No gap

Forces in eV/Ang:
  0 Pd   -0.10844    0.12035   -0.00065
  1 Pd   -0.07937   -0.06448   -0.11393
  2 Au    0.11389    0.31184   -0.63378
  3 Pd    0.18122   -0.02989   -0.08455
  4 Pd    0.13357    0.14977    0.12051
  5 Pd    0.19537    0.01274    0.05356
  6 Au    0.12633   -0.22263   -0.00351
  7 Pd   -0.24509   -0.01648   -0.03189
  8 Au    0.24825   -0.08682    0.22767
  9 Pd    0.32981    0.25962    0.34777
 10 Pd    0.08726    0.11969    0.14948
 11 Pd   -0.22439   -0.06395    0.19393
 12 Pd    0.07854   -0.12097   -0.13365
 13 Pd   -0.01528    0.05565   -0.24592
 14 Pd    0.02903   -0.00981   -0.11573
 15 Au    0.02798   -0.09767   -0.79664
 16 Au   -0.08780    0.18234   -0.48079
 17 Pd    0.14328   -0.23355    0.00690
 18 Au   -0.02231   -0.25282   -0.62522
 19 Au    0.17927    0.02471    0.24690
 20 Pd   -0.15303   -0.35181    0.13539
 21 Pd   -0.22589    0.12129    0.29340
 22 Pd    0.37554    0.07487    0.44656
 23 Pd   -0.20114   -0.17112    0.18378
 24 Pd   -0.17047   -0.14446    0.11911
 25 Au   -0.07077   -0.16104    0.24941
 26 Pd    0.23237    0.02616    0.13198
 27 Pd   -0.09797    0.02272   -0.09920
 28 Pd    0.04767    0.04625    0.01519
 29 Pd    0.00621   -0.09338    0.04293
 30 Pd   -0.04926    0.13207   -0.11921
 31 Pd    0.09618   -0.05173   -0.04081
 32 Pd   -0.15975    0.10243   -0.01803
 33 Pd   -0.06641   -0.05899   -0.03992
 34 Au    0.06179    0.01219   -0.41438
 35 Pd   -0.21234    0.00090    0.06510
 36 Pd    0.10039   -0.14415    0.10420
 37 Pd   -0.02054    0.18988    0.12245
 38 Au   -0.04065   -0.02020    0.03088
 39 Pd   -0.12159    0.20152   -0.05047
 40 Pd   -0.05804   -0.00874   -0.03587
 41 Au   -0.22148    0.00068   -0.00031
 42 Pd   -0.04693    0.27256    0.27332
 43 Pd   -0.09312    0.01382   -0.27148
 44 Pd    0.00391    0.10127    0.16797
 45 Pd    0.02386    0.00974   -0.06848
 46 Pd   -0.02108    0.19670    0.05314
 47 Pd    0.00211   -0.01572    0.07733
 48 Pd    0.27234   -0.15240   -0.07914
 49 Pd   -0.15018    0.09276   -0.07742
 50 Pd   -0.20747    0.18639   -0.08630
 51 Pd    0.05925    0.09862    0.25482
 52 Au   -0.31212    0.29235    0.25774
 53 Pd    0.05393   -0.00936    0.06416
 54 Pd    0.00948   -0.19869   -0.04773
 55 Pd    0.11612    0.04174    0.11153
 56 Pd   -0.12898   -0.13150   -0.03095
 57 Pd    0.11904    0.00673    0.13335
 58 Pd    0.05877   -0.25690   -0.16073
 59 Pd    0.11181   -0.13064    0.07664
 60 Pd    0.05332   -0.01560   -0.25211
 61 Au   -0.01341   -0.00438    0.43685
 62 Pd   -0.06698   -0.16159   -0.10736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691428    0.012035    9.999935    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113099    2.450924    9.988607    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.551190    0.031184    9.936622    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976687    2.454383    9.991545    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390686    3.291473   12.328884    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978101    0.820398   12.322188    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.552434    3.254233   12.316481    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096527    0.817476   12.313644    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.564626    1.629566   14.656432    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.991546    4.121582   14.668442    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386055    1.650217   14.648613    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773655    4.089225   14.653058    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222712    4.902647   16.937132    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794566    2.462937   16.925905    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.961468    2.456391   16.938924    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.542599    4.904977    9.920336    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.949785    7.390350    9.951921    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.391658    4.891389   10.000690    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.793863    7.346834    9.937478    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.232785    8.193712   12.341523    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780790    5.698687   12.330372    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.354740    8.203370   12.346173    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.996119    5.741355   12.361488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.357215    6.535880   14.652043    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.779047    8.995918   14.645577    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.207781    6.536888   14.658606    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.656859    9.012980   14.646863    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.367532    0.002272   16.940578    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.638390    7.376741   16.952017    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.540422   -0.009338   16.954790    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.791167    7.385323   16.938577    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.386947   -0.005173    9.995919    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.780119    2.467615    9.998197    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.858102   -0.005899    9.996008    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.289686    2.458591    9.958562    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.681038    3.276586   12.323343    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293546    0.804709   12.327253    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.212804    3.295484   12.329077    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.792029    0.817104   12.319921    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.202699    1.658400   14.628618    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.627818    4.094746   14.630078    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.680124    1.638316   14.633634    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.116343    4.122876   14.660997    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.530489    4.916126   16.923350    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121428    2.467499   16.967295    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.704658    4.915718   16.943650    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281399    2.477042   16.955812    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215069    4.913172   10.007733    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.660856    7.356876    9.992086    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.687254    4.924020    9.992258    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.100289    7.390755    9.991370    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.545726    8.201102   12.342315    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.089824    5.763103   12.342607    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.057780    8.190304   12.323248    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.634571    5.713999   12.312060    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063999    6.557166   14.644818    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.458254    8.997214   14.630571    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551704    6.553665   14.647001    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964442    8.984674   14.617592    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.713453   -0.013064   16.958162    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.963897    7.370556   16.925287    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.863402   -0.000438   16.994183    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114339    7.355958   16.939762    ( 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 14:34:18  -200.004057  -1.44
iter:   2 14:37:08  -245.843678  -1.06  -1.69
iter:   3 14:39:54  -186.038386  -1.74  -1.44
iter:   4 14:42:33  -181.974663  -2.29  -2.06
iter:   5 14:45:19  -181.566317  -3.02  -2.36
iter:   6 14:48:13  -181.584992c -3.16  -2.49
iter:   7 14:51:03  -181.406308c -3.61  -2.45
iter:   8 14:53:45  -181.296121c -3.50  -2.62
iter:   9 14:56:19  -181.275788c -3.77  -2.85
iter:  10 14:59:11  -181.274534c -4.45  -3.01
iter:  11 15:02:03  -181.267447c -4.93  -3.05
iter:  12 15:04:51  -181.270612c -5.04  -3.12
iter:  13 15:07:30  -181.262214c -4.56  -3.13
iter:  14 15:10:11  -181.261662c -5.02  -3.23
iter:  15 15:13:03  -181.259979c -5.25  -3.40
iter:  16 15:15:54  -181.259104c -5.62  -3.41
iter:  17 15:18:40  -181.258900c -5.62  -3.53
iter:  18 15:21:17  -181.259137c -5.70  -3.46
iter:  19 15:24:07  -181.257950c -5.89  -3.67
iter:  20 15:26:57  -181.258152c -6.01  -3.66
iter:  21 15:29:47  -181.257916c -6.21  -3.81
iter:  22 15:32:32  -181.258382c -6.10  -3.83
iter:  23 15:35:24  -181.257878c -6.43  -3.92
iter:  24 15:38:10  -181.258575c -6.46  -4.00
iter:  25 15:40:59  -181.258085c -6.94  -4.00c
iter:  26 15:43:47  -181.258348c -7.06  -4.11c
iter:  27 15:46:39  -181.258304c -6.90  -4.13c
iter:  28 15:49:30  -181.258610c -6.97  -4.22c
iter:  29 15:52:21  -181.258362c -7.20  -4.24c
iter:  30 15:55:11  -181.258636c -7.53c -4.36c

Converged after 30 iterations.

Dipole moment: (-32.699634, -3.100674, 0.116318) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -317.788575
Potential:      +49.225524
External:        +0.000000
XC:             +93.484559
Entropy (-ST):   -3.498128
Local:           -4.431079
--------------------------
Free energy:   -183.007700
Extrapolated:  -181.258636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51627    1.48950
  0   470     -0.48848    1.37691
  0   471     -0.47407    1.31348
  0   472     -0.46803    1.28597

  1   469     -0.44810    1.19212
  1   470     -0.44435    1.17402
  1   471     -0.43283    1.11767
  1   472     -0.42995    1.10344


Fermi level: -0.40919

No gap

Forces in eV/Ang:
  0 Pd   -0.00357   -0.02366    0.00737
  1 Pd   -0.03113    0.04996   -0.03910
  2 Au    0.02636   -0.03493   -0.23934
  3 Pd    0.10035    0.01197   -0.03873
  4 Pd    0.01833   -0.01816    0.11171
  5 Pd    0.03370   -0.02747   -0.02064
  6 Au   -0.02274    0.16021   -0.00025
  7 Pd    0.02774   -0.06023   -0.00924
  8 Au   -0.06054    0.02122    0.02771
  9 Pd    0.09286    0.04707    0.21282
 10 Pd    0.06698    0.04375    0.01139
 11 Pd   -0.09845    0.02495    0.17414
 12 Pd    0.04257   -0.06397   -0.01713
 13 Pd   -0.00147    0.02292   -0.08452
 14 Pd    0.02802    0.03114    0.02116
 15 Au   -0.01350    0.03557   -0.20027
 16 Au   -0.05823   -0.03288   -0.15490
 17 Pd   -0.02333   -0.05673    0.02776
 18 Au    0.05648    0.01781   -0.13335
 19 Au   -0.07706   -0.02181   -0.14317
 20 Pd    0.02193    0.07380    0.06258
 21 Pd    0.07623   -0.09361   -0.10218
 22 Pd   -0.06536    0.01174   -0.03047
 23 Pd    0.04669   -0.10028    0.19829
 24 Pd   -0.01915   -0.03291    0.03339
 25 Au   -0.02613   -0.05510    0.01123
 26 Pd    0.06140   -0.03811    0.06799
 27 Pd   -0.00379    0.00973   -0.02373
 28 Pd    0.02344    0.00659    0.04539
 29 Pd   -0.01596   -0.05355    0.06684
 30 Pd   -0.02355    0.03368   -0.00120
 31 Pd    0.03203   -0.01694   -0.03031
 32 Pd   -0.00457    0.01389    0.03007
 33 Pd   -0.04714    0.03188    0.02070
 34 Au   -0.06543   -0.00137   -0.18732
 35 Pd   -0.02181    0.00482   -0.01366
 36 Pd   -0.09466    0.04688   -0.03578
 37 Pd    0.01079   -0.04098   -0.02154
 38 Au    0.05966    0.06574    0.00264
 39 Pd   -0.05444   -0.02927    0.02319
 40 Pd   -0.04077    0.02780   -0.00958
 41 Au    0.02987    0.00414    0.13198
 42 Pd    0.05437   -0.02643    0.00330
 43 Pd   -0.01711    0.00560   -0.07820
 44 Pd   -0.01677    0.01162    0.07213
 45 Pd   -0.04464    0.00883    0.02366
 46 Pd    0.00176    0.05867    0.04053
 47 Pd    0.00482   -0.03766    0.04319
 48 Pd    0.01473    0.00911    0.01359
 49 Pd    0.02063    0.02014   -0.02610
 50 Pd   -0.01461    0.02656   -0.00539
 51 Pd    0.02091   -0.03723    0.00326
 52 Au    0.19340   -0.08989   -0.11934
 53 Pd   -0.02212    0.03773    0.01665
 54 Pd   -0.11626   -0.00208    0.04784
 55 Pd   -0.07571    0.03210    0.09746
 56 Pd    0.05977    0.02121    0.09840
 57 Pd    0.01908    0.00943    0.01728
 58 Pd   -0.09906   -0.00583    0.12280
 59 Pd    0.01549   -0.00212    0.03779
 60 Pd    0.01221    0.00400   -0.10369
 61 Au    0.01426    0.00258    0.13623
 62 Pd   -0.01513   -0.04194   -0.03202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689419    0.011166   10.000752    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108429    2.455572    9.982531    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.555837    0.031892    9.900367    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990634    2.455283    9.985946    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394724    3.291657   12.343205    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.984781    0.817505   12.320667    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.551757    3.268905   12.316401    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096003    0.810474   12.312134    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.561517    1.630659   14.662919    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.006857    4.130714   14.697478    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394864    1.656901   14.652109    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.759281    4.091076   14.675472    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.228653    4.893675   16.933228    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794174    2.466333   16.912774    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.965043    2.459739   16.939581    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.541499    4.907519    9.886049    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.941949    7.389367    9.927409    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.391166    4.881560   10.003906    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.799869    7.345081    9.913241    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.226800    8.191631   12.329124    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.780980    5.701747   12.339401    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.359941    8.194667   12.339062    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.994358    5.743783   12.364695    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.359469    6.522091   14.677015    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.774369    8.990082   14.651089    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.203799    6.528317   14.663567    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.667196    9.009093   14.656449    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.365653    0.003700   16.936444    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.641727    7.378167   16.957334    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.538723   -0.016731   16.962926    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.787794    7.391061   16.936674    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.391967   -0.007841    9.991913    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.777236    2.470693   10.001303    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.851828   -0.003198    9.997738    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283263    2.458618    9.931399    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.675441    3.277140   12.322775    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.284416    0.807830   12.324784    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.213710    3.293703   12.328477    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.798119    0.824181   12.320675    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.194787    1.658107   14.630471    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.622383    4.097736   14.628471    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.680189    1.638791   14.648436    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121747    4.123955   14.665423    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.527188    4.916960   16.910549    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.119604    2.470305   16.977879    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.700004    4.916853   16.945288    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281283    2.486543   16.961147    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215642    4.908714   10.013726    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.666549    7.355637    9.992436    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.687341    4.927656    9.988181    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.095572    7.396500    9.989485    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.548950    8.198388   12.346461    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.106892    5.757356   12.333042    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.056099    8.194398   12.326068    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.621668    5.710817   12.316718    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057227    6.561388   14.657407    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.463046    8.997643   14.641151    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.555611    6.554824   14.650918    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954200    8.980208   14.628984    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716850   -0.015240   16.963539    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.966058    7.370774   16.909913    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.864803   -0.000214   17.015948    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.111648    7.348855   16.934576    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:59:20  -184.533045  -2.21
iter:   2 16:02:12  -200.988924  -1.76  -2.06
iter:   3 16:05:01  -182.161403  -2.32  -1.72
iter:   4 16:07:50  -181.386838  -2.97  -2.43
iter:   5 16:10:31  -181.346088  -3.85  -2.83
iter:   6 16:13:15  -181.351634c -4.05  -2.96
iter:   7 16:15:57  -181.327495c -4.58  -2.93
iter:   8 16:18:34  -181.322350c -4.50  -3.15
iter:   9 16:21:18  -181.320500c -4.82  -3.27
iter:  10 16:23:59  -181.317840c -5.24  -3.39
iter:  11 16:26:37  -181.319627c -5.66  -3.50
iter:  12 16:29:18  -181.317285c -5.63  -3.50
iter:  13 16:32:01  -181.316641c -5.32  -3.63
iter:  14 16:34:44  -181.316788c -5.91  -3.63
iter:  15 16:37:21  -181.316362c -6.24  -3.84
iter:  16 16:40:01  -181.315948c -6.31  -3.78
iter:  17 16:42:43  -181.316883c -5.91  -3.84
iter:  18 16:45:27  -181.315860c -6.46  -4.08c
iter:  19 16:48:00  -181.315885c -6.93  -4.09c
iter:  20 16:50:38  -181.316176c -6.71  -4.23c
iter:  21 16:53:23  -181.316002c -7.26  -4.41c
iter:  22 16:56:08  -181.316053c -7.41c -4.43c

Converged after 22 iterations.

Dipole moment: (-32.268660, -2.868779, 0.128241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -321.355470
Potential:      +52.007911
External:        +0.000000
XC:             +94.288038
Entropy (-ST):   -3.494301
Local:           -4.509382
--------------------------
Free energy:   -183.063204
Extrapolated:  -181.316053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52159    1.49161
  0   470     -0.49351    1.37805
  0   471     -0.47988    1.31818
  0   472     -0.47343    1.28893

  1   469     -0.45340    1.19472
  1   470     -0.44904    1.17364
  1   471     -0.43750    1.11720
  1   472     -0.43268    1.09338


Fermi level: -0.41395

No gap

Forces in eV/Ang:
  0 Pd    0.00942   -0.03173    0.00771
  1 Pd    0.01230    0.02812    0.01253
  2 Au    0.00709   -0.01406   -0.10828
  3 Pd   -0.00678    0.00598    0.01694
  4 Pd   -0.04268    0.00872    0.07395
  5 Pd   -0.07308    0.01024   -0.02688
  6 Au    0.02471    0.03179   -0.01831
  7 Pd    0.06899    0.00560   -0.01006
  8 Au   -0.01528    0.00674   -0.04314
  9 Pd   -0.02636   -0.03067    0.07235
 10 Pd   -0.05250   -0.03901   -0.04125
 11 Pd    0.01433    0.03996    0.06819
 12 Pd    0.01374   -0.00207    0.05426
 13 Pd    0.00949   -0.01029    0.04322
 14 Pd   -0.00018    0.00317    0.05613
 15 Au   -0.00336    0.00468   -0.10677
 16 Au    0.00072   -0.03307   -0.06555
 17 Pd   -0.02804    0.03521    0.04986
 18 Au    0.00563    0.00675   -0.06506
 19 Au   -0.03712    0.02521   -0.08468
 20 Pd   -0.01445    0.07133    0.00912
 21 Pd    0.01998   -0.07506   -0.08347
 22 Pd   -0.03396   -0.00471   -0.08375
 23 Pd    0.05200   -0.00993    0.05947
 24 Pd    0.01722   -0.00734   -0.04833
 25 Au   -0.00448    0.06339   -0.02293
 26 Pd   -0.06261   -0.00550   -0.03642
 27 Pd    0.02511    0.01774    0.02702
 28 Pd   -0.02556   -0.00955    0.06808
 29 Pd   -0.00613   -0.00071    0.04101
 30 Pd    0.01953   -0.01185    0.06203
 31 Pd    0.00371    0.00441   -0.02000
 32 Pd    0.02356   -0.00856    0.00430
 33 Pd   -0.01244    0.01552    0.00066
 34 Au   -0.02617   -0.00731   -0.10129
 35 Pd    0.01507   -0.02311   -0.02748
 36 Pd    0.00795    0.03114    0.00016
 37 Pd    0.00042   -0.02879   -0.01189
 38 Au    0.00289   -0.01827    0.00535
 39 Pd    0.04755   -0.04197    0.04600
 40 Pd    0.00194   -0.03136   -0.01940
 41 Au    0.00473   -0.01235    0.02128
 42 Pd    0.00820   -0.03954   -0.07266
 43 Pd   -0.00902    0.00076    0.03593
 44 Pd    0.00483   -0.00623    0.05803
 45 Pd   -0.02392   -0.00820    0.03978
 46 Pd   -0.00055   -0.01349    0.03586
 47 Pd   -0.00583   -0.00409    0.01662
 48 Pd   -0.02858    0.01902    0.00924
 49 Pd    0.02534    0.00523    0.00429
 50 Pd    0.01916   -0.01176    0.00054
 51 Pd    0.01618   -0.02332   -0.04726
 52 Au    0.02240   -0.02445   -0.06167
 53 Pd    0.01247   -0.02911    0.03346
 54 Pd    0.03235    0.04817    0.03230
 55 Pd   -0.00629   -0.03311   -0.07102
 56 Pd    0.06302    0.03812    0.04364
 57 Pd   -0.04803   -0.01237   -0.07187
 58 Pd   -0.01632    0.06873    0.02699
 59 Pd   -0.01545    0.03192    0.05158
 60 Pd   -0.01442    0.00559    0.03388
 61 Au    0.00902    0.02030    0.09367
 62 Pd    0.01500    0.00881    0.03296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689471    0.007589   10.001938    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108239    2.460049    9.981796    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.558611    0.031942    9.873435    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.994644    2.456127    9.986045    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391232    3.293564   12.357058    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978565    0.818031   12.317168    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.555291    3.275846   12.314081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.103186    0.809117   12.310293    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.560015    1.631359   14.660542    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.009576    4.130798   14.716438    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391255    1.654540   14.648724    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.755869    4.096243   14.691262    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232438    4.890272   16.938198    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795167    2.466294   16.913199    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.966175    2.461026   16.946160    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.540916    4.908316    9.859022    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.939384    7.385909    9.909885    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.388272    4.881979   10.011054    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.802146    7.344131    9.895115    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.221415    8.194310   12.316362    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.778449    5.709681   12.343771    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.362732    8.183497   12.328177    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.991563    5.744263   12.357464    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.365544    6.516097   14.692387    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.774322    8.986785   14.647235    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.201758    6.532970   14.663387    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.663502    9.007448   14.655289    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.367748    0.006427   16.938136    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639728    7.377617   16.967383    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.537514   -0.019379   16.970542    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.789023    7.391879   16.943249    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.394335   -0.008308    9.988086    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.778537    2.471020   10.002620    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.848174   -0.000809    9.998102    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.278515    2.457779    9.909021    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.674653    3.274424   12.319529    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283352    0.811844   12.324645    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.213911    3.290593   12.327456    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.799984    0.823794   12.321712    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.197856    1.653833   14.636460    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.620797    4.094628   14.625420    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.679660    1.637390   14.655248    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124047    4.120735   14.659026    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.524658    4.917359   16.910028    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.119713    2.470839   16.988944    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.695840    4.916201   16.950350    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281074    2.488547   16.967385    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215088    4.906870   10.017878    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.665991    7.356874    9.993278    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689749    4.929806    9.987171    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.095566    7.397610    9.988579    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.552175    8.195227   12.343052    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.112880    5.754196   12.323997    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.057454    8.191877   12.331356    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622114    5.714898   12.321804    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055136    6.558668   14.652681    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471577    9.001834   14.649401    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.551341    6.553644   14.643758    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.949588    8.986189   14.634723    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716456   -0.012549   16.971866    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.965145    7.371452   16.908512    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.866251    0.002354   17.035974    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.112414    7.347124   16.936669    ( 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 17:00:09  -181.864739  -2.70
iter:   2 17:02:54  -184.286911  -2.64  -2.45
iter:   3 17:05:36  -181.609734  -2.93  -2.09
iter:   4 17:08:19  -181.356141  -3.93  -2.66
iter:   5 17:11:05  -181.352449c -4.58  -3.18
iter:   6 17:13:50  -181.349823c -4.78  -3.23
iter:   7 17:16:30  -181.344846c -5.04  -3.32
iter:   8 17:19:08  -181.344477c -5.15  -3.50
iter:   9 17:21:51  -181.343724c -5.69  -3.61
iter:  10 17:24:24  -181.345675c -5.77  -3.69
iter:  11 17:26:58  -181.343463c -5.76  -3.66
iter:  12 17:29:37  -181.343746c -6.18  -3.76
iter:  13 17:32:15  -181.343103c -6.40  -3.99
iter:  14 17:34:51  -181.343189c -6.69  -4.05c
iter:  15 17:37:29  -181.342909c -6.77  -4.16c
iter:  16 17:40:08  -181.343084c -6.86  -4.18c
iter:  17 17:42:46  -181.342793c -7.08  -4.32c
iter:  18 17:45:24  -181.342998c -7.11  -4.31c
iter:  19 17:48:04  -181.342892c -7.49c -4.49c

Converged after 19 iterations.

Dipole moment: (-33.056732, -2.970949, 0.131447) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -327.142710
Potential:      +56.877513
External:        +0.000000
XC:             +95.168284
Entropy (-ST):   -3.486507
Local:           -4.502725
--------------------------
Free energy:   -183.086145
Extrapolated:  -181.342892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52506    1.49279
  0   470     -0.49749    1.38157
  0   471     -0.48367    1.32101
  0   472     -0.47721    1.29176

  1   469     -0.45586    1.19132
  1   470     -0.45064    1.16608
  1   471     -0.44007    1.11426
  1   472     -0.43399    1.08416


Fermi level: -0.41711

No gap

Forces in eV/Ang:
  0 Pd    0.00721   -0.00351    0.01743
  1 Pd    0.00485   -0.00523    0.02014
  2 Au   -0.00817    0.01187   -0.04178
  3 Pd   -0.02159    0.00639    0.02471
  4 Pd    0.00050    0.01254    0.03974
  5 Pd   -0.03557   -0.01058   -0.05572
  6 Au    0.01686    0.00462   -0.03681
  7 Pd    0.01373    0.01711   -0.03338
  8 Au   -0.01676   -0.00404    0.01801
  9 Pd   -0.04046   -0.01140    0.00333
 10 Pd   -0.03346   -0.04425   -0.01387
 11 Pd    0.05215    0.00411    0.00522
 12 Pd    0.01645    0.02478    0.03873
 13 Pd    0.00273   -0.02749    0.05594
 14 Pd   -0.01553   -0.03011    0.04155
 15 Au   -0.00147   -0.01888   -0.05732
 16 Au    0.01465   -0.00027   -0.02497
 17 Pd   -0.00655    0.02417    0.04599
 18 Au   -0.01134   -0.00404   -0.03728
 19 Au    0.00233    0.02626   -0.06118
 20 Pd   -0.00138    0.00956   -0.00191
 21 Pd   -0.03132   -0.00855   -0.02937
 22 Pd   -0.00579   -0.00404   -0.03523
 23 Pd   -0.02900    0.03621   -0.01437
 24 Pd   -0.01772    0.01441   -0.02653
 25 Au    0.04082    0.03946    0.00591
 26 Pd   -0.03797   -0.00522   -0.01842
 27 Pd    0.00913    0.00064    0.01074
 28 Pd   -0.00638   -0.00499    0.01786
 29 Pd    0.00339    0.02067   -0.00320
 30 Pd    0.02160    0.00452    0.05463
 31 Pd   -0.01119    0.00726    0.01237
 32 Pd    0.00083    0.00415    0.01926
 33 Pd    0.01826   -0.00724    0.00171
 34 Au    0.02064   -0.00389   -0.02833
 35 Pd    0.00026   -0.03589   -0.04638
 36 Pd    0.05780    0.00070   -0.01377
 37 Pd   -0.01316    0.00397    0.00094
 38 Au   -0.03901   -0.02854    0.01636
 39 Pd    0.01253   -0.01035    0.03497
 40 Pd   -0.00172   -0.01164   -0.00123
 41 Au    0.03643   -0.01197   -0.01307
 42 Pd   -0.02380   -0.03003   -0.02747
 43 Pd   -0.03246    0.00984    0.04235
 44 Pd    0.01422   -0.00463    0.01601
 45 Pd    0.00484   -0.00245   -0.00421
 46 Pd    0.00563   -0.01891    0.03279
 47 Pd   -0.00145    0.00908    0.02529
 48 Pd   -0.01395    0.00789    0.00366
 49 Pd   -0.00644   -0.01083    0.00595
 50 Pd    0.00984   -0.00558   -0.00557
 51 Pd    0.02958    0.00763   -0.04131
 52 Au   -0.01673   -0.01565   -0.04983
 53 Pd    0.01261    0.00625    0.02035
 54 Pd    0.02867    0.01642    0.00392
 55 Pd    0.00905   -0.02114   -0.02115
 56 Pd    0.01351    0.01494    0.02541
 57 Pd   -0.01023   -0.00200   -0.04577
 58 Pd    0.03793    0.01063   -0.01349
 59 Pd   -0.00407    0.01180    0.02887
 60 Pd   -0.02952    0.01583    0.03306
 61 Au    0.00424    0.00383    0.05826
 62 Pd   -0.00057    0.01510    0.00903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690192    0.005723   10.005076    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108063    2.461592    9.983459    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.559166    0.033891    9.851654    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.995266    2.457518    9.988759    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390859    3.296126   12.370189    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.972379    0.816125   12.307433    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.558889    3.281433   12.307805    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107528    0.809968   12.304434    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.556499    1.631176   14.663596    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.007215    4.130774   14.728497    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386623    1.648351   14.646155    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.759915    4.098915   14.701344    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237221    4.891214   16.944933    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795837    2.462796   16.919320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.964880    2.457567   16.954664    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.540311    4.906210    9.835221    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.939305    7.384553    9.895872    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.386254    4.883953   10.020878    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.802281    7.342865    9.879094    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.218913    8.198758   12.300797    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.777404    5.714273   12.346571    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.359899    8.176938   12.318920    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.989498    5.744262   12.350406    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.363648    6.517009   14.699862    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.770821    8.986769   14.642976    ( 0.0000,  0.0000,  0.0000)
  25 Au    12.206434    6.538880   14.665115    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.658458    9.005435   14.653865    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.369468    0.007697   16.939563    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.638698    7.376946   16.974371    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.537313   -0.018511   16.974075    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.792051    7.393857   16.953247    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.394367   -0.007862    9.987925    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.778571    2.472304   10.006477    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.848543   -0.000613    9.998780    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.278861    2.456923    9.892411    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.673410    3.268264   12.311440    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.289999    0.813833   12.322127    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.212176    3.289846   12.327162    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.795876    0.820660   12.324634    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.199346    1.650827   14.644005    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.619039    4.092373   14.623920    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.684886    1.635220   14.658210    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.122227    4.115405   14.653597    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.518379    4.919107   16.913862    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121545    2.470839   16.996948    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.694338    4.915818   16.951710    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.281818    2.488109   16.975318    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214787    4.906811   10.024110    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.664767    7.358227    9.994159    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.689597    4.929573    9.986987    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.096168    7.398191    9.987100    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.558242    8.194832   12.336519    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.115378    5.749826   12.311877    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.059499    8.192678   12.336674    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.624257    5.718132   12.324919    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.054598    6.555354   14.650173    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477293    9.005529   14.657827    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.549084    6.553154   14.635239    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.951880    8.988967   14.636639    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.716331   -0.010287   16.979930    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.960832    7.374073   16.910216    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.867615    0.003829   17.055296    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.112104    7.347513   16.937790    ( 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 17:52:01  -181.725192  -2.77
iter:   2 17:54:38  -181.550871  -2.93  -2.49
iter:   3 17:57:20  -181.465846c -3.75  -2.74
iter:   4 18:00:03  -181.368084c -4.31  -2.78
iter:   5 18:02:45  -181.362463c -4.87  -3.14
iter:   6 18:05:31  -181.358265c -4.92  -3.31
iter:   7 18:08:16  -181.356788c -5.04  -3.44
iter:   8 18:11:02  -181.356358c -5.46  -3.59
iter:   9 18:13:44  -181.356912c -5.90  -3.67
iter:  10 18:16:29  -181.357114c -5.70  -3.70
iter:  11 18:19:14  -181.356871c -5.77  -3.53
iter:  12 18:21:58  -181.356110c -6.16  -3.87
iter:  13 18:24:41  -181.356143c -6.63  -4.02c
iter:  14 18:27:24  -181.356051c -6.75  -4.08c
iter:  15 18:30:07  -181.356181c -6.52  -4.17c
iter:  16 18:32:49  -181.355694c -6.80  -4.24c
iter:  17 18:35:31  -181.355990c -7.12  -4.17c
iter:  18 18:38:14  -181.355831c -7.37  -4.43c
iter:  19 18:40:58  -181.355845c -7.55c -4.53c

Converged after 19 iterations.

Dipole moment: (-33.635085, -3.322766, 0.131741) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -330.856674
Potential:      +59.944212
External:        +0.000000
XC:             +95.811857
Entropy (-ST):   -3.480720
Local:           -4.514881
--------------------------
Free energy:   -183.096205
Extrapolated:  -181.355845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52893    1.49520
  0   470     -0.50137    1.38435
  0   471     -0.48805    1.32619
  0   472     -0.48049    1.29200

  1   469     -0.45798    1.18598
  1   470     -0.45207    1.15730
  1   471     -0.44229    1.10931
  1   472     -0.43619    1.07908


Fermi level: -0.42034

No gap

Forces in eV/Ang:
  0 Pd    0.01004    0.00034   -0.01847
  1 Pd    0.00922   -0.01523   -0.01467
  2 Au   -0.01497    0.00777   -0.02009
  3 Pd   -0.01313    0.00845    0.00461
  4 Pd    0.00979    0.00173    0.01924
  5 Pd   -0.02716    0.00681   -0.01329
  6 Au    0.01026   -0.02401    0.00993
  7 Pd    0.01110    0.01202   -0.01310
  8 Au    0.02560    0.00353   -0.01459
  9 Pd   -0.02143   -0.00904   -0.02858
 10 Pd   -0.02459   -0.00058    0.02801
 11 Pd    0.02503   -0.00546   -0.00557
 12 Pd    0.00174    0.02627    0.02254
 13 Pd   -0.00557   -0.01783    0.03796
 14 Pd   -0.00763   -0.02520    0.02131
 15 Au    0.00039   -0.00438   -0.02743
 16 Au    0.00760   -0.00317   -0.01576
 17 Pd    0.00082    0.01187    0.01936
 18 Au   -0.01224   -0.00157   -0.01681
 19 Au   -0.00493   -0.00407    0.00039
 20 Pd    0.01684    0.00445    0.02159
 21 Pd   -0.00525    0.01896    0.00411
 22 Pd    0.00109   -0.00992    0.00037
 23 Pd   -0.01338    0.02443   -0.03916
 24 Pd   -0.00134   -0.01452   -0.01275
 25 Au   -0.01265    0.02293    0.00506
 26 Pd   -0.01926    0.00677   -0.01679
 27 Pd   -0.00463   -0.01344    0.01207
 28 Pd    0.00857    0.00699    0.00444
 29 Pd    0.00379    0.00846   -0.01038
 30 Pd    0.01093    0.00848    0.01525
 31 Pd   -0.00942    0.00303    0.00781
 32 Pd    0.00074   -0.00072    0.02781
 33 Pd    0.01633    0.00058    0.00244
 34 Au    0.00441   -0.00011    0.00925
 35 Pd   -0.01009   -0.00653   -0.01238
 36 Pd    0.00379   -0.00077    0.00894
 37 Pd   -0.00456   -0.01133    0.01283
 38 Au    0.01141   -0.00858    0.01700
 39 Pd    0.01246   -0.00028    0.01123
 40 Pd    0.00877   -0.02393    0.01249
 41 Au   -0.01130    0.01087   -0.01227
 42 Pd   -0.02157    0.00501   -0.01483
 43 Pd   -0.02791    0.01144    0.02256
 44 Pd    0.00206    0.00437    0.00776
 45 Pd    0.01625   -0.00617   -0.01881
 46 Pd    0.01195   -0.01846    0.00952
 47 Pd    0.00276    0.01102    0.01311
 48 Pd    0.00167    0.00260   -0.01249
 49 Pd   -0.01913   -0.00887   -0.01431
 50 Pd    0.00594   -0.00445   -0.01219
 51 Pd   -0.00721    0.01916   -0.01360
 52 Au   -0.02936    0.00914   -0.00371
 53 Pd    0.02000   -0.01183    0.00793
 54 Pd    0.02072    0.00015   -0.00532
 55 Pd    0.04576   -0.00751   -0.00730
 56 Pd    0.00152   -0.01424    0.00175
 57 Pd   -0.00996   -0.00552   -0.01320
 58 Pd    0.02210   -0.00152   -0.01232
 59 Pd    0.00086   -0.00250    0.01226
 60 Pd   -0.02604    0.01092    0.02458
 61 Au    0.00737   -0.00445    0.02110
 62 Pd   -0.00679    0.01691   -0.00023

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.166    45.166   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    236.473   236.473   1.1% |
Hamiltonian:                                27.871     0.148   0.0% |
 Atomic:                                     5.138     3.925   0.0% |
  XC Correction:                             1.213     1.213   0.0% |
 Calculate atomic Hamiltonians:             16.378    16.378   0.1% |
 Communicate:                                0.179     0.179   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 5.962     5.962   0.0% |
LCAO initialization:                       184.807     0.389   0.0% |
 LCAO eigensolver:                           8.544     0.003   0.0% |
  Calculate projections:                     0.116     0.116   0.0% |
  DenseAtomicCorrection:                     0.105     0.105   0.0% |
  Distribute overlap matrix:                 0.096     0.096   0.0% |
  Orbital Layouts:                           1.284     1.284   0.0% |
  Potential matrix:                          6.857     6.857   0.0% |
  Sum over cells:                            0.084     0.084   0.0% |
 LCAO to grid:                             173.874   173.874   0.8% |
 Set positions (LCAO WFS):                   2.000     0.452   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.128     1.128   0.0% |
  ST tci:                                    0.336     0.336   0.0% |
  mktci:                                     0.080     0.080   0.0% |
PWDescriptor:                                0.788     0.788   0.0% |
Redistribute:                                0.060     0.060   0.0% |
SCF-cycle:                               20512.322  1263.442   6.0% |-|
 Davidson:                               17227.871  3342.406  15.8% |-----|
  Apply H:                                1330.934  1302.528   6.2% |-|
   HMM T:                                   28.406    28.406   0.1% |
  Subspace diag:                          2668.688     0.043   0.0% |
   calc_h_matrix:                         1863.497   517.646   2.5% ||
    Apply H:                              1345.850  1315.757   6.2% |-|
     HMM T:                                 30.094    30.094   0.1% |
   diagonalize:                             60.134    60.134   0.3% |
   rotate_psi:                             745.015   745.015   3.5% ||
  calc. matrices:                         5859.289  3125.946  14.8% |-----|
   Apply H:                               2733.343  2674.724  12.7% |----|
    HMM T:                                  58.618    58.618   0.3% |
  diagonalize:                            2465.335  2465.335  11.7% |----|
  rotate_psi:                             1561.218  1561.218   7.4% |--|
 Density:                                 1290.955     0.009   0.0% |
  Atomic density matrices:                   3.404     3.404   0.0% |
  Mix:                                     512.364   512.364   2.4% ||
  Multipole moments:                         0.148     0.148   0.0% |
  Pseudo density:                          775.030   775.023   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              669.165     3.070   0.0% |
  Atomic:                                  145.773   116.407   0.6% |
   XC Correction:                           29.366    29.366   0.1% |
  Calculate atomic Hamiltonians:           391.386   391.386   1.9% ||
  Communicate:                               0.163     0.163   0.0% |
  Poisson:                                   1.561     1.561   0.0% |
  XC 3D grid:                              127.212   127.212   0.6% |
 Orthonormalize:                            60.888     0.003   0.0% |
  calc_s_matrix:                             9.829     9.829   0.0% |
  inverse-cholesky:                          2.818     2.818   0.0% |
  projections:                              34.296    34.296   0.2% |
  rotate_psi_s:                             13.943    13.943   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      80.844    80.844   0.4% |
-------------------------------------------------------------------
Total:                                             21088.331 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 18:41:46 2023
